Gaussian 09 GINC-KIMIK2032 CBGUSER 000252606 EM64L-G09RevD.01 15-Feb-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 270.22009999999983 0 1 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,7,9,8,10,18,19,4,5,11,3,6,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s7;s8;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8069.inp" -scrdir="/scratch/" chk=000252606.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 000252606 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 16 14 12 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 15.9949146 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 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 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 6 6 11 28 4 5 6 23 7 9 8 10 12 24 13 25 14 26 15 27 18 19 16 29 17 30 16 31 17 32 33 34 20 35 21 36 22 37 22 38 39 1.2152 1.4094 1.4342 1.0224 1.5169 1.5169 1.5385 1.1247 1.4036 1.4018 1.4018 1.4036 1.3975 1.0876 1.397 1.0944 1.397 1.0944 1.3975 1.0876 1.4116 1.4049 1.3984 1.0887 1.3984 1.0893 1.3984 1.0893 1.3984 1.0887 1.0881 1.0881 1.3949 1.0862 1.3959 1.095 1.3988 1.0897 1.3983 1.0903 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 12 5 5 13 4 4 14 5 5 15 2 2 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 11 28 28 5 6 23 6 23 23 7 9 9 8 10 10 2 3 3 12 24 24 13 25 25 14 26 26 15 27 27 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 126.2022 118.5809 115.2169 110.2973 110.7641 107.8561 110.7653 107.8567 109.2025 118.8275 121.4485 119.7167 121.4498 118.8271 119.7158 122.3808 124.2164 113.4028 119.9892 120.4645 119.5448 120.0231 119.9268 120.0481 120.0228 119.9259 120.0493 119.9894 120.4641 119.545 117.0444 122.5889 120.3667 120.2284 119.8004 119.9712 120.2597 119.7029 120.0374 120.2596 119.7035 120.0369 120.2286 119.8007 119.9707 119.7829 120.1057 120.1114 119.7829 120.1119 120.1052 119.3335 120.9561 119.7103 119.2616 120.5467 120.1917 120.5854 119.539 119.8756 120.783 119.3191 119.8979 119.6697 120.1468 120.1835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 28 28 6 6 28 28 5 5 6 6 23 23 4 4 6 6 23 23 4 4 5 5 23 23 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 2 2 19 19 2 2 18 18 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 35 35 11 11 36 36 18 18 37 37 19 19 38 38 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 1 3 1 3 18 19 18 19 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 20 35 20 35 21 36 21 36 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 -0.01 179.9899 179.985 -0.0152 179.9865 -0.0165 -0.0086 179.9885 100.7041 -78.3042 -136.3053 44.6864 -16.8531 164.1386 78.3208 -100.6879 -44.6691 136.3222 -164.1224 16.8689 -61.361 118.6392 61.3583 -118.6416 179.9994 -0.0005 -179.2136 0.3424 -0.1878 179.3683 179.2772 -1.2337 0.2776 179.7666 -179.2789 1.2308 -0.2788 -179.7691 179.216 -0.3401 0.1897 -179.3664 0.0047 179.9339 -179.5555 0.3738 0.1845 -179.8446 179.6742 -0.3549 -0.1849 179.8441 -179.6733 0.3557 -0.0056 -179.9348 179.5545 -0.3746 179.9919 -0.0097 -0.0052 179.9932 -179.9906 0.012 0.0063 -179.991 0.0891 -179.961 -179.84 0.1098 0.0002 179.9508 -179.9706 -0.02 0.0011 -179.9488 179.9719 0.0221 -0.0897 179.9597 179.8393 -0.1113 0.0008 -179.9997 -179.9976 0.0018 -0.003 179.9966 179.9943 -0.006 0.0024 -179.9976 -179.997 0.003 -0.0014 179.9987 179.999 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12055 LenP2D= 38261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.94D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00442 0.00544 0.01238 0.01398 0.01441 0.01499 0.01566 0.01761 0.01991 0.02047 0.02059 0.02062 0.02077 0.02081 0.02081 0.02086 0.02096 0.02108 0.02108 0.02108 0.02109 0.02110 0.02110 0.02114 0.02115 0.02116 0.02118 0.02119 0.02120 0.02120 0.02128 0.02134 0.03632 0.05266 0.06259 0.06478 0.15478 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.16048 0.18087 0.19246 0.21986 0.21996 0.22000 0.22001 0.22009 0.22015 0.22860 0.23480 0.23516 0.23683 0.24152 0.25008 0.25590 0.26393 0.28747 0.30328 0.30686 0.31176 0.32706 0.34268 0.34325 0.34775 0.34815 0.34862 0.34897 0.34914 0.34960 0.34990 0.35031 0.35062 0.35091 0.35122 0.35194 0.35259 0.40491 0.40979 0.41440 0.41594 0.41619 0.41743 0.41807 0.42829 0.43967 0.44975 0.45309 0.45317 0.45586 0.45590 0.45820 0.45925 0.45965 0.45973 0.46079 0.46350 0.51467 0.80618 RFO step: Lambda=-5.12115184D-06. 1 2 3 0.00231300 0.00000434 0.00000000 0.00000488 0.00000457 0.00000457 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.39768 2.63047 2.69576 1.93230 2.91307 2.91271 2.92385 2.09347 2.67901 2.67975 2.67958 2.67900 2.67009 2.07435 2.66858 2.06757 2.66851 2.06772 2.67011 2.07442 2.68613 2.68464 2.67043 2.07083 2.67225 2.07097 2.67230 2.07094 2.67043 2.07083 2.07061 2.07061 2.66202 2.07530 2.66782 2.06139 2.67314 2.07009 2.67046 2.07073 2.06926 2.25178 2.02445 2.00694 1.96186 1.94365 1.85775 1.94547 1.85719 1.89231 2.07497 2.13277 2.07517 2.13306 2.07467 2.07516 2.15517 2.14003 1.98798 2.10890 2.08817 2.08610 2.09882 2.08413 2.09988 2.09894 2.08450 2.09943 2.10905 2.08831 2.08580 2.04365 2.15048 2.08906 2.09411 2.09187 2.09720 2.10432 2.08594 2.09292 2.10418 2.08599 2.09301 2.09395 2.09196 2.09726 2.08505 2.09838 2.09975 2.08503 2.09959 2.09857 2.10081 2.09203 2.09034 2.08027 2.08428 2.11864 2.09824 2.08620 2.09874 2.11734 2.07418 2.09167 2.08065 2.09982 2.10271 0.00371 -3.13179 3.14141 0.00591 3.14117 0.00118 0.00343 -3.13656 1.78207 -1.33400 -2.30379 0.86332 -0.24461 2.92251 1.32920 -1.78585 -0.86712 2.30101 -2.92696 0.24117 -1.10642 2.02913 1.09993 -2.04770 3.13852 -0.00911 -3.11045 0.02375 0.00648 3.14067 3.11427 -0.05459 -0.00180 3.11252 -3.11376 0.05657 0.00128 -3.11157 3.11029 -0.02419 -0.00565 -3.14014 -0.00469 3.13859 -3.13889 0.00438 0.00491 -3.13590 3.11750 -0.02330 -0.00468 3.13627 -3.11877 0.02218 0.00384 -3.13931 3.13834 -0.00482 -3.13950 0.00187 0.00055 -3.14126 3.13938 -0.00179 -0.00057 3.14145 -0.00184 -3.14054 3.13807 -0.00064 -0.00674 3.13798 3.13406 -0.00440 0.00650 -3.13798 -3.13445 0.00426 0.00237 3.14084 -3.13765 0.00081 -0.00020 3.14135 -3.14157 -0.00002 0.00026 -3.14106 3.14142 0.00009 -0.00012 3.14159 3.14151 0.00004 0.00009 3.14156 3.14141 -0.00030 -0.00092 0.00027 0.00012 -0.00004 0.00026 0.00020 0.00051 -0.00007 0.00019 0.00028 0.00029 0.00019 0.00022 0.00002 0.00016 -0.00004 0.00016 -0.00005 0.00022 0.00002 0.00012 -0.00008 0.00007 0.00005 0.00020 0.00002 0.00020 0.00003 0.00008 0.00005 0.00005 0.00005 0.00023 0.00001 0.00015 0.00006 0.00012 0.00005 0.00026 0.00002 0.00004 -0.00038 0.00030 0.00008 0.00009 -0.00002 -0.00004 0.00004 -0.00006 -0.00002 -0.00014 0.00028 -0.00014 0.00019 -0.00007 -0.00013 -0.00031 0.00050 -0.00019 0.00008 -0.00003 -0.00005 0.00006 0.00003 -0.00009 0.00006 0.00004 -0.00010 0.00006 -0.00002 -0.00004 0.00012 -0.00025 0.00014 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00010 0.00009 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00007 0.00008 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00005 0.00008 -0.00001 0.00002 0.00001 0.00003 -0.00006 -0.00005 -0.00003 -0.00001 -0.00016 -0.00002 -0.00002 0.00011 -0.00008 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00002 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-0.00015 0.00033 0.00043 0.00044 0.00034 0.00035 -0.00001 0.00027 -0.00011 0.00028 -0.00009 0.00034 -0.00001 0.00025 -0.00021 0.00010 0.00009 0.00029 0.00003 0.00029 0.00004 0.00010 0.00009 0.00008 0.00008 0.00038 -0.00004 0.00026 0.00011 0.00017 0.00010 0.00041 0.00001 0.00007 -0.00134 0.00132 0.00002 0.00038 0.00034 -0.00049 0.00070 -0.00054 -0.00054 -0.00034 0.00073 -0.00041 0.00069 -0.00030 -0.00040 -0.00091 0.00185 -0.00093 0.00022 -0.00004 -0.00019 0.00025 0.00028 -0.00050 0.00024 0.00029 -0.00051 0.00020 -0.00002 -0.00018 0.00024 -0.00058 0.00035 0.00004 0.00009 -0.00013 -0.00003 0.00010 -0.00006 -0.00001 0.00008 -0.00008 0.00006 0.00009 -0.00014 -0.00009 0.00000 0.00008 -0.00007 0.00009 -0.00002 -0.00033 0.00042 -0.00008 0.00002 0.00038 -0.00040 0.00007 0.00008 -0.00016 -0.00019 0.00021 -0.00002 0.00008 -0.00003 -0.00005 0.00159 -0.00173 0.00177 -0.00155 0.00018 0.00012 0.00000 -0.00007 -0.00141 -0.00072 0.00009 0.00078 -0.00067 0.00002 -0.00088 -0.00033 -0.00219 -0.00164 -0.00159 -0.00104 -0.00393 -0.00064 -0.00261 0.00067 -0.00319 0.00009 -0.00052 -0.00070 -0.00116 -0.00135 0.00028 0.00114 0.00097 0.00182 -0.00031 -0.00124 -0.00086 -0.00179 0.00051 0.00062 0.00102 0.00113 0.00037 0.00048 0.00056 0.00067 -0.00003 -0.00013 0.00092 0.00082 0.00002 0.00008 -0.00086 -0.00079 -0.00029 -0.00037 -0.00040 -0.00048 -0.00013 -0.00007 -0.00006 -0.00001 0.00012 0.00011 0.00005 0.00004 0.00062 0.00008 0.00051 -0.00003 0.00077 0.00027 0.00087 0.00037 -0.00082 -0.00028 -0.00088 -0.00035 -0.00061 -0.00010 -0.00053 -0.00003 0.00005 0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00008 -0.00001 -0.00006 0.00002 0.00007 -0.00001 0.00004 2.39637 2.63142 2.69612 1.93219 2.91368 2.91322 2.92530 2.09332 2.67934 2.68017 2.68002 2.67934 2.67043 2.07434 2.66886 2.06747 2.66879 2.06762 2.67045 2.07440 2.68638 2.68443 2.67053 2.07092 2.67254 2.07100 2.67259 2.07098 2.67054 2.07092 2.07069 2.07069 2.66239 2.07525 2.66808 2.06150 2.67331 2.07019 2.67087 2.07074 2.06933 2.25044 2.02577 2.00696 1.96224 1.94398 1.85726 1.94617 1.85665 1.89176 2.07463 2.13350 2.07476 2.13374 2.07437 2.07476 2.15426 2.14188 1.98705 2.10912 2.08813 2.08591 2.09907 2.08440 2.09937 2.09917 2.08479 2.09892 2.10925 2.08830 2.08562 2.04388 2.14989 2.08941 2.09415 2.09196 2.09707 2.10429 2.08604 2.09285 2.10418 2.08607 2.09294 2.09401 2.09205 2.09712 2.08497 2.09839 2.09983 2.08496 2.09968 2.09854 2.10048 2.09245 2.09026 2.08029 2.08465 2.11824 2.09831 2.08629 2.09858 2.11715 2.07439 2.09165 2.08073 2.09979 2.10266 0.00530 -3.13352 -3.14000 0.00436 3.14135 0.00129 0.00343 -3.13663 1.78067 -1.33472 -2.30370 0.86410 -0.24527 2.92253 1.32832 -1.78618 -0.86931 2.29937 -2.92856 0.24013 -1.11035 2.02849 1.09732 -2.04703 3.13533 -0.00901 -3.11097 0.02304 0.00531 3.13932 3.11455 -0.05346 -0.00083 3.11435 -3.11407 0.05533 0.00042 -3.11336 3.11081 -0.02357 -0.00462 -3.13900 -0.00431 3.13907 -3.13833 0.00505 0.00488 -3.13603 3.11842 -0.02248 -0.00467 3.13635 -3.11963 0.02139 0.00354 -3.13968 3.13793 -0.00530 -3.13963 0.00180 0.00048 -3.14127 3.13950 -0.00168 -0.00052 3.14149 -0.00121 -3.14046 3.13858 -0.00066 -0.00597 3.13825 3.13494 -0.00403 0.00568 -3.13825 -3.13533 0.00392 0.00177 3.14074 -3.13818 0.00079 -0.00014 3.14138 -3.14158 -0.00005 0.00023 -3.14107 3.14140 0.00010 -0.00015 3.14151 3.14151 -0.00002 0.00010 -3.14156 3.14140 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000921 0.000123 0.008801 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.057566e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 6 6 11 28 4 5 6 23 7 9 8 10 12 24 13 25 14 26 15 27 18 19 16 29 17 30 16 31 17 32 33 34 20 35 21 36 22 37 22 38 39 1.2688 1.392 1.4265 1.0225 1.5415 1.5413 1.5472 1.1078 1.4177 1.4181 1.418 1.4177 1.413 1.0977 1.4122 1.0941 1.4121 1.0942 1.413 1.0977 1.4214 1.4206 1.4131 1.0958 1.4141 1.0959 1.4141 1.0959 1.4131 1.0958 1.0957 1.0957 1.4087 1.0982 1.4117 1.0908 1.4146 1.0954 1.4131 1.0958 1.095 -DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 6 6 11 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 12 5 5 13 4 4 14 5 5 15 2 2 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 11 28 28 5 6 23 6 23 23 7 9 9 8 10 10 2 3 3 12 24 24 13 25 25 14 26 26 15 27 27 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 129.0178 115.9925 114.9894 112.4064 111.3628 106.4413 111.4673 106.4089 108.4212 118.8868 122.1989 118.8985 122.2152 118.8697 118.898 123.4819 122.6145 113.9026 120.8309 119.6432 119.5245 120.2537 119.4117 120.314 120.2602 119.433 120.2883 120.8399 119.6515 119.5073 117.0923 123.2132 119.6945 119.9834 119.8556 120.1609 120.5688 119.5158 119.9154 120.5607 119.5184 119.9209 119.9748 119.8607 120.1644 119.4646 120.2285 120.3067 119.4633 120.2975 120.239 120.3676 119.8647 119.7678 119.1905 119.4204 121.3891 120.2203 119.5306 120.249 121.3144 118.8417 119.844 119.2127 120.3109 120.4764 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 11 11 28 28 6 6 28 28 5 5 6 6 23 23 4 4 6 6 23 23 4 4 5 5 23 23 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 2 2 19 19 2 2 18 18 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 35 35 11 11 36 36 18 18 37 37 19 19 38 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 1 3 1 3 18 19 18 19 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 20 35 20 35 21 36 21 36 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 0.2124 -179.4383 -180.0106 0.3388 179.9757 0.0674 0.1968 -179.7115 102.1053 -76.4324 -131.9977 49.4646 -14.0149 167.4474 76.1578 -102.3214 -49.6825 131.8383 -167.7025 13.8183 -63.3933 116.2608 63.0213 -117.3246 179.8241 -0.5218 -178.2156 1.3606 0.3711 179.9473 178.4347 -3.1279 -0.1029 178.3345 -178.4054 3.2412 0.0734 -178.28 178.2067 -1.3862 -0.3236 -179.9165 -0.2685 179.8278 -179.8452 0.2511 0.2813 -179.6736 178.6197 -1.3351 -0.2684 179.6948 -178.6924 1.2709 0.2199 -179.8694 179.8134 -0.2759 -179.8804 0.1072 0.0313 -179.9811 179.8731 -0.1024 -0.0329 179.9916 -0.1052 -179.9399 179.7983 -0.0365 -0.386 179.7931 179.5687 -0.2522 0.3726 -179.7927 -179.5905 0.2441 0.1361 179.9571 -179.7744 0.0466 -0.0112 179.9863 -179.9988 -0.0012 0.015 -179.9696 179.99 0.0053 -0.0069 179.9998 179.9955 0.0023 0.005 -180.0018 179.9895 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,7,9,8,10,18,19,4,5,11,3,6,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s7;s8;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301576 0.000000 2.438514 2.464944 0.000000 3.044795 3.520265 1.516882 0.000000 3.044806 3.520309 1.516895 2.489630 0.000000 1.215161 1.409360 1.538548 2.514523 2.514550 0.000000 4.387120 4.401877 2.514799 1.403600 3.403476 3.693575 0.000000 2.939592 4.178263 2.546538 3.234662 1.401791 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2.180504 3.984107 3.785434 3.438163 4.832256 1.097734 5.715441 5.047361 3.912349 5.871581 2.174713 5.968142 3.438585 6.300976 6.709560 7.671314 8.006036 8.439731 2.286907 3.285011 4.341644 5.186934 0.000000 3.218996 1.022531 2.516290 3.600502 3.610831 2.056883 4.156235 4.613192 4.599565 4.167697 2.076780 5.445844 5.802441 5.785728 5.460755 6.150973 6.168290 2.528648 3.380361 3.934628 4.519642 4.754119 2.063216 3.911286 4.707659 4.696581 3.918810 0.000000 6.449085 6.387606 4.725423 3.450866 5.551634 5.817398 2.176897 6.419935 3.923076 5.850300 7.590797 1.095836 7.400966 3.437816 6.912670 2.180340 7.624236 8.244769 8.373512 9.515220 9.625014 10.152678 4.639530 2.499423 6.570430 5.017044 5.525617 6.097980 0.000000 4.782401 6.245624 4.761931 5.346241 3.443270 5.108056 6.429380 2.172577 5.253791 3.910517 7.167614 7.278078 1.095912 6.263940 3.436037 7.208280 2.178633 8.359864 7.204848 9.420415 8.418579 9.454697 5.561230 6.818848 2.504425 4.717619 5.008244 6.651115 8.189667 0.000000 4.780878 6.227698 4.761972 3.443384 5.348717 5.103601 3.910722 5.253372 2.172557 6.435438 7.135902 3.436091 6.265656 1.095895 7.285483 2.178703 7.213574 8.323417 7.166098 9.374063 8.369649 9.402684 5.561462 5.008414 4.713415 2.504027 6.826202 6.633635 4.345794 6.533815 0.000000 6.446608 6.400202 4.725106 5.553715 3.450984 5.817589 5.850231 3.923212 6.426334 2.176961 7.615270 6.914441 3.437801 7.408467 1.095834 7.629694 2.180378 8.275641 8.401875 9.554981 9.662625 10.195383 4.637810 5.521755 5.017076 6.577798 2.499251 6.112315 7.386411 4.345760 8.198994 0.000000 6.398851 7.127194 5.482099 3.941459 6.218223 6.250862 3.441672 6.593257 3.447233 6.921874 8.187611 2.180969 7.570192 2.182697 7.857411 1.095721 8.154127 9.117021 8.578345 10.270811 9.798290 10.588818 5.874877 4.344578 6.399239 4.351270 6.969938 7.192871 2.515352 8.078268 2.513695 8.547809 0.000000 6.398037 7.144849 5.481897 6.217897 3.941471 6.253428 6.917954 3.447253 6.597333 3.441674 8.220478 7.853670 2.182573 7.573753 2.181079 8.154079 1.095718 9.156976 8.617517 10.322434 9.849614 10.645617 5.873897 6.963095 4.351383 6.405994 4.344526 7.211387 8.541674 2.513433 8.084125 2.515583 9.028077 0.000000 4.891785 2.637173 4.794591 5.786972 5.801964 4.025679 6.210098 6.700519 6.679358 6.228733 2.186588 7.388881 7.810195 7.781816 7.415127 8.104989 8.135599 1.098199 3.452593 2.174063 3.911526 3.440978 4.286227 5.860698 6.714287 6.697077 5.873719 2.285294 7.916806 8.592676 8.562091 7.943649 9.078697 9.112853 0.000000 2.202172 2.748670 4.333562 5.046861 5.061049 2.794955 6.235750 5.020383 4.997163 6.251480 2.175005 7.192885 6.174224 6.144257 7.215910 7.157491 7.186746 3.442807 1.090841 3.928197 2.187961 3.455566 4.878509 6.610128 4.353457 4.331899 6.620194 3.751146 8.146815 6.475865 6.442132 8.169322 8.090813 8.123111 4.349368 0.000000 6.421268 4.597991 7.012088 7.954183 7.975431 5.921536 8.490368 8.645504 8.614622 8.517964 3.444487 9.573322 9.721463 9.677913 9.613806 10.126726 10.174480 2.169229 3.932826 1.095445 3.435983 2.182253 6.675074 8.249562 8.478680 8.453669 8.269432 4.614820 10.129494 10.353864 10.305910 10.172126 11.045809 11.100497 2.493850 5.023588 0.000000 4.710839 4.663025 6.711081 7.439962 7.460760 5.168024 8.515971 7.427442 7.394715 8.541568 3.431358 9.430289 8.471643 8.425737 9.468610 9.393572 9.441197 3.909099 2.164778 3.433811 1.095782 2.176904 7.074814 8.803971 6.772137 6.743886 8.821596 5.490908 10.317549 8.686384 8.634041 10.356818 10.257511 10.311948 5.007299 2.508670 4.345112 0.000000 6.368310 5.359062 7.777099 8.632430 8.656020 6.366533 9.456510 8.954646 8.919065 9.486789 3.934274 10.450172 10.011383 9.960582 10.495415 10.686490 10.741236 3.440762 3.453093 2.182551 2.183037 1.095005 7.790765 9.487281 8.517595 8.488161 9.508784 5.828359 11.176682 10.408530 10.351432 11.224089 11.567438 11.630587 4.345717 4.360659 2.519048 2.513828 0.000000 0.3653380 0.1711101 0.1367257 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11993 LenP2D= 37958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.78D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.726631027263 -900.731140032307 -0.004509005044 -900.970570836225 -0.239430803917 -900.966934088785 0.003636747439 -901.085254164128 -0.118320075343 -901.101587834152 -0.016333670024 -901.102309561741 -0.000721727589 -901.102601109423 -0.000291547683 -901.102606384703 -0.000005275280 -901.102641597694 -0.000035212991 -901.102641071936 0.000000525758 -901.102642132068 -0.000001060132 -901.102642220458 -0.000000088390 -901.102642245777 -0.000000025319 -901.102642247673 -0.000000001896 -901.102642247793 -0.000000000120 -901.102642247830 -0.000000000037 -901.102642247843 -0.000000000012 -901.102642248 18 8.973577810273e+02 -5.314292191093e+03 1.906525449596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.78217906e-02 1.43562579e-03 1.07903890e+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 8 7 6 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 0.001178449 -0.000743914 -0.071118316 0.001747779 -0.000259038 -0.006134967 0.007427689 -0.000705076 0.011172477 0.004775754 -0.001861273 0.004851429 0.005084029 0.000896427 0.004868207 0.008325719 -0.000312134 0.076937100 0.000090103 -0.000148715 0.002732325 0.003065572 0.003940177 -0.011149795 0.002117889 -0.004698737 -0.011089349 0.000160412 0.000127954 0.002702556 -0.017145239 0.001940881 0.010365720 -0.004800000 0.005680084 0.007841642 -0.001108351 -0.002729120 -0.008479748 -0.000500859 0.002813767 -0.008560771 -0.005902060 -0.004367863 0.007918624 -0.004751325 0.009350208 -0.001988608 -0.006747302 -0.008124528 -0.001838192 -0.001994603 0.000182731 -0.000903812 -0.008607144 0.000838543 -0.014486033 0.007352040 -0.000735620 0.008787486 0.004316168 -0.000499138 -0.006930704 0.010450473 -0.001160373 -0.003849553 -0.001801540 0.000109527 -0.010701511 0.001205543 -0.002728086 0.005740132 -0.000113076 -0.000937817 0.000995862 0.000073688 0.000955597 0.000935394 0.001768709 0.002483271 0.005713798 -0.002402675 0.000255563 -0.001329435 -0.002000929 0.002861011 0.003645512 -0.000635013 -0.001502813 -0.004150355 -0.000307590 0.001528450 -0.004175415 -0.002564680 -0.002297263 0.003702862 -0.002409723 0.004687104 -0.000838856 -0.003379911 -0.004052086 -0.000771247 -0.003240621 0.000420020 0.006872435 0.002195771 -0.000194920 0.004227844 0.002798420 -0.000281886 0.003085411 0.000706156 -0.000100277 -0.003501306 0.005572278 -0.000630636 -0.001098844 0.076937100 0.010872469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.111992431316 -901.113393142656 -0.001400711340 -901.113390999110 0.000002143546 -901.113397945955 -0.000006946845 -901.113402127110 -0.000004181155 -901.113433948523 -0.000031821413 -901.113434342412 -0.000000393889 -901.113434194283 0.000000148129 -901.113434442873 -0.000000248590 -901.113434458665 -0.000000015792 -901.113434459393 -0.000000000729 -901.113434459384 0.000000000009 -901.113434459421 -0.000000000037 -901.113434459 13 8.963903423817e+02 -5.271262749359e+03 1.885563541660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.745992 -14.052298 -10.014654 -9.959615 -9.934342 -9.920447 -9.920275 -9.915183 -9.912942 -9.908572 -9.906881 -9.906781 -9.906597 -9.906159 -9.906064 -9.904456 -9.904356 -9.903554 -9.903451 -9.902627 -9.898712 -9.898597 -0.959863 -0.871488 -0.787770 -0.774493 -0.771800 -0.727399 -0.684552 -0.680039 -0.673653 -0.673095 -0.670530 -0.631049 -0.582512 -0.563259 -0.552105 -0.540259 -0.538643 -0.526316 -0.516015 -0.490748 -0.465888 -0.459236 -0.444012 -0.441202 -0.413270 -0.411148 -0.401602 -0.396216 -0.391684 -0.390078 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13249 0.85919 0.96867 0.87424 1.31458 1.03832 1.03168 0.44469 0.39166 0.21399 1.15916 0.83107 0.82612 0.74573 0.97350 1.15484 0.98809 0.12694 0.47874 0.16507 1.17424 0.81386 0.71019 0.79818 0.86917 0.87933 0.90812 0.11995 0.10848 0.18635 1.17442 0.81393 0.75537 0.38976 0.79641 0.85109 0.92389 0.12890 -0.08511 -0.24900 1.17442 0.81393 0.75535 0.38965 0.81747 0.83010 0.92399 0.04821 -0.00547 -0.24815 1.17455 0.81397 0.78410 0.30035 0.88297 0.73331 0.85446 0.09248 0.14618 0.00441 1.17439 0.81405 0.75225 0.54416 0.80064 0.88717 0.92405 0.21889 0.11875 0.19357 1.17438 0.81401 0.75324 0.56173 0.83053 0.85254 0.93198 0.15041 0.12492 0.15656 1.17438 0.81401 0.75320 0.56189 0.79192 0.89183 0.93133 0.18793 0.09055 0.15387 1.17440 0.81405 0.75224 0.54420 0.83267 0.85549 0.92365 0.18232 0.15699 0.19223 1.17440 0.81411 0.76682 0.30331 0.80982 0.80770 0.95141 -0.10677 0.19651 -0.19969 1.17442 0.81415 0.75530 0.52211 0.79162 0.88474 0.92809 0.20738 0.09155 0.05681 1.17442 0.81411 0.75524 0.52747 0.82147 0.84736 0.93470 0.13711 0.11115 0.11358 1.17442 0.81411 0.75524 0.52745 0.78592 0.88250 0.93514 0.19160 0.05436 0.11586 1.17442 0.81415 0.75529 0.52208 0.82688 0.84921 0.92833 0.16574 0.13032 0.05971 1.17442 0.81417 0.75526 0.53667 0.79449 0.89818 0.91001 0.22190 0.16290 -0.02387 1.17442 0.81417 0.75526 0.53664 0.83345 0.85943 0.90982 0.19893 0.18656 -0.02445 1.17434 0.81411 0.74743 0.54991 0.91754 0.79471 0.91470 0.11147 0.26584 0.16190 1.17436 0.81409 0.75293 0.54842 0.93950 0.76384 0.92045 0.06321 0.23382 0.13280 1.17442 0.81416 0.75699 0.51320 0.91728 0.75543 0.93071 0.03672 0.24005 0.05841 1.17442 0.81411 0.75622 0.53396 0.91403 0.74794 0.93943 -0.02343 0.24479 0.11393 1.17441 0.81419 0.75423 0.52869 0.93572 0.76519 0.90636 0.14568 0.24790 -0.01908 0.51850 0.29812 0.51715 0.26520 0.51110 0.22150 0.51107 0.22133 0.51715 0.26538 0.49746 0.19877 0.51630 0.25952 0.51607 0.25867 0.51608 0.25858 0.51630 0.25954 0.51598 0.25585 0.51598 0.25584 0.51579 0.26550 0.50601 0.18654 0.51596 0.25697 0.51560 0.25699 0.51560 0.25471 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 O N C 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 -0.269509 -0.449259 -0.567865 0.500341 0.500495 0.213210 -0.427932 -0.350278 -0.350908 -0.428243 0.482383 -0.226170 -0.236610 -0.236605 -0.226137 -0.244138 -0.244230 -0.451961 -0.343408 -0.197375 -0.215406 -0.253304 0.183379 0.217653 0.267401 0.267608 0.217472 0.303776 0.224180 0.225260 0.225345 0.224151 0.228176 0.228172 0.218704 0.307454 0.227078 0.227415 0.229687 0.00000 1.49859605e-01 4.92751669e-03 1.18706256e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3809 0.0125 3.0172 3.0412 -119.6536 -126.8424 -113.5626 -0.6494 2.3427 -0.1059 0.3660 -6.8229 6.4569 -0.6494 2.3427 -0.1059 89.7227 8.3585 12.8219 -68.6785 -30.7882 2.7422 0.7798 -4.4517 -5.2826 -0.3215 -6715.8578 -2949.1404 -921.6496 214.5987 26.5602 184.6840 2.2193 48.1716 3.2206 -1604.7226 -1210.9101 -625.4200 4.9621 18.6263 62.2507 0 -901.1134345 5.134E-9 2.119E-4 0.2720918,-5.0726463,4.8005545,-0.482841,1.7417441,-0.0787041 C01 [X(C20H17N1O1)] 0.1498596 0.0049275 1.1870626 @ 0.000267465 -0.000224717 0.000939716 -0.000140412 -0.000068105 0.000413468 -0.000196311 -0.000183603 0.000511688 0.000230809 -0.000057027 0.000011665 0.000190251 0.000085031 0.000091619 0.000054444 0.000441538 -0.001623970 0.000026618 -0.000070583 0.000086072 0.000010455 -0.000028495 -0.000115334 0.000002829 0.000026261 -0.000116664 0.000046725 0.000047743 0.000091523 0.000253749 -0.000036691 -0.000231719 -0.000085860 0.000105958 0.000042401 0.000017654 0.000004806 -0.000221048 0.000011062 -0.000014690 -0.000205074 -0.000099612 -0.000085548 0.000046569 -0.000049925 0.000133570 0.000077336 -0.000078613 -0.000109463 0.000083022 -0.000234059 0.000030207 0.000200816 -0.000295105 0.000029312 0.000168150 0.000136032 -0.000014047 0.000007049 -0.000041626 -0.000002486 -0.000286328 0.000144728 -0.000017055 0.000112327 -0.000049152 -0.000006240 -0.000060021 -0.000043901 -0.000018790 0.000016100 -0.000091694 -0.000016996 -0.000009452 -0.000085751 0.000048203 -0.000005501 -0.000032587 0.000022397 0.000017451 0.000115475 -0.000029070 -0.000021854 -0.000009269 0.000046355 0.000028514 -0.000023991 -0.000011932 -0.000015217 -0.000019765 0.000015828 -0.000019118 -0.000025724 -0.000038078 0.000030374 -0.000016264 0.000047198 0.000000292 -0.000026119 -0.000041817 0.000006134 0.000038809 -0.000004788 0.000017153 -0.000012812 0.000005569 -0.000068606 0.000046527 -0.000005215 0.000023905 0.000023870 -0.000003538 -0.000010179 0.000041048 -0.000001004 -0.000013259 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,7,9,8,10,18,19,4,5,11,3,6,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s7;s8;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000252606 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,7,9,8,10,18,19,4,5,11,3,6,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s7;s8;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8626.inp" -scrdir="/scratch/" chk=000252606-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 000252606 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 16 14 12 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 15.9949146 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 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 0 2 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 (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| 0.001623 0.000217 0.089416 0.022936 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.156174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.1954735759 254 596 254 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,7,9,8,10,18,19,4,5,11,3,6,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s7;s8;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344387 0.000000 2.473858 2.465128 0.000000 3.102847 3.527173 1.541529 0.000000 3.101907 3.536988 1.541339 2.561910 0.000000 1.268800 1.391985 1.547233 2.551057 2.552487 0.000000 4.444715 4.376472 2.549025 1.417670 3.497312 3.714106 0.000000 3.045294 4.265124 2.591647 3.312785 1.417972 3.078444 4.463386 0.000000 3.044183 4.250997 2.591689 1.418061 3.315048 3.074523 2.442073 3.501794 0.000000 4.442554 4.386405 2.548632 3.498955 1.417668 3.714151 3.992005 2.441988 4.468051 0.000000 2.990463 1.426536 3.856633 4.819642 4.835107 2.544187 5.677890 5.365021 5.342271 5.695559 0.000000 5.430030 5.603160 3.859957 2.461589 4.713297 4.895041 1.412950 5.482249 2.827260 5.214024 6.815026 0.000000 4.353264 5.516644 3.883037 4.575240 2.454089 4.427205 5.580311 1.412154 4.732072 2.814629 6.561287 6.531386 0.000000 4.352658 5.499824 3.883177 2.454213 4.577020 4.423497 2.814849 4.730533 1.412115 5.585408 6.532039 2.441841 5.823044 0.000000 5.428157 5.616634 3.859697 4.714585 2.461705 4.895977 5.212785 2.827397 5.487607 1.412961 6.839817 6.308396 2.441802 6.537127 0.000000 5.396823 6.083836 4.386458 2.845741 5.160123 5.186804 2.447254 5.597064 2.454478 5.905883 7.192853 1.413131 6.639926 1.414121 6.902241 0.000000 5.396072 6.100388 4.386259 5.159833 2.845755 5.189285 5.902245 2.454587 5.600936 2.447158 7.222806 6.898870 1.414094 6.643219 1.413132 7.231750 0.000000 4.387573 2.429498 4.850334 5.829654 5.847078 3.769905 6.458565 6.545919 6.520877 6.479937 1.421440 7.604304 7.685040 7.651444 7.634609 8.144631 8.180430 0.000000 2.916160 2.504679 4.603106 5.431203 5.448293 3.082904 6.476117 5.636059 5.609545 6.495845 1.420649 7.500675 6.795486 6.760598 7.529202 7.629775 7.665051 2.457524 0.000000 5.388215 3.731471 6.190511 7.128424 7.149186 4.987245 7.788174 7.727682 7.697323 7.814490 2.455488 8.874860 8.831491 8.789360 8.913142 9.336157 9.381625 1.408677 2.837407 0.000000 4.280046 3.773682 5.997104 6.806443 6.826941 4.489323 7.800753 6.977326 6.945721 7.825760 2.442869 8.785460 8.073519 8.029966 8.822327 8.892560 8.937858 2.813329 1.411750 2.439100 0.000000 5.353340 4.264177 6.684475 7.559040 7.581202 5.286643 8.390469 7.923423 7.890142 8.418391 2.839273 9.414399 9.012047 8.965432 9.455588 9.680658 9.730413 2.447713 2.462471 1.414567 1.413146 0.000000 3.340042 2.471286 1.107816 2.137815 2.137219 2.168978 2.561581 3.445725 3.445819 2.560010 3.884128 3.970981 4.586172 4.586662 3.969550 4.802918 4.801941 4.585000 4.912227 5.985044 6.234396 6.699976 0.000000 4.941389 4.378840 2.734191 2.180388 3.627531 3.985436 1.097698 4.826793 3.438163 3.782590 5.703751 2.174860 5.864833 3.912535 5.042794 3.438737 5.961767 6.286101 6.696459 7.652634 7.988830 8.420069 2.288895 0.000000 2.386600 4.147782 2.799758 3.313648 2.175194 2.846211 4.638484 1.094111 3.121537 3.432945 5.093247 5.545532 2.179669 4.354015 3.921286 5.432330 3.446075 6.399427 5.121507 7.490183 6.438449 7.515470 3.826676 5.181777 0.000000 2.383779 4.135526 2.799985 2.175570 3.317227 2.841712 3.433248 3.124605 1.094190 4.643819 5.073787 3.921249 4.358882 2.179425 5.552289 3.445908 5.438754 6.378783 5.098137 7.465270 6.411348 7.487743 3.826610 4.341890 2.443439 0.000000 4.938702 4.384661 2.733870 3.630629 2.180504 3.984107 3.785434 3.438162 4.832256 1.097733 5.715441 5.047361 3.912349 5.871581 2.174713 5.968142 3.438585 6.300977 6.709560 7.671313 8.006036 8.439731 2.286907 3.285011 4.341643 5.186934 0.000000 3.218996 1.022532 2.516290 3.600502 3.610831 2.056883 4.156234 4.613192 4.599565 4.167697 2.076779 5.445844 5.802442 5.785728 5.460755 6.150974 6.168290 2.528648 3.380361 3.934628 4.519642 4.754119 2.063216 3.911286 4.707659 4.696581 3.918810 0.000000 6.449085 6.387606 4.725423 3.450866 5.551634 5.817397 2.176897 6.419935 3.923076 5.850300 7.590797 1.095836 7.400965 3.437815 6.912671 2.180340 7.624236 8.244769 8.373511 9.515220 9.625013 10.152678 4.639530 2.499423 6.570430 5.017044 5.525617 6.097980 0.000000 4.782402 6.245624 4.761930 5.346241 3.443270 5.108056 6.429379 2.172576 5.253790 3.910517 7.167614 7.278078 1.095911 6.263940 3.436036 7.208280 2.178632 8.359865 7.204848 9.420415 8.418579 9.454698 5.561230 6.818848 2.504425 4.717619 5.008243 6.651115 8.189667 0.000000 4.780878 6.227697 4.761973 3.443384 5.348717 5.103601 3.910722 5.253373 2.172556 6.435438 7.135902 3.436091 6.265656 1.095895 7.285483 2.178702 7.213573 8.323417 7.166098 9.374063 8.369649 9.402684 5.561462 5.008413 4.713415 2.504027 6.826202 6.633635 4.345793 6.533815 0.000000 6.446608 6.400202 4.725105 5.553715 3.450984 5.817589 5.850231 3.923212 6.426333 2.176961 7.615269 6.914440 3.437801 7.408467 1.095835 7.629693 2.180379 8.275641 8.401875 9.554981 9.662625 10.195383 4.637810 5.521754 5.017076 6.577798 2.499251 6.112315 7.386410 4.345760 8.198993 0.000000 6.398852 7.127194 5.482099 3.941460 6.218223 6.250862 3.441672 6.593257 3.447233 6.921874 8.187610 2.180969 7.570192 2.182698 7.857412 1.095721 8.154127 9.117021 8.578345 10.270811 9.798289 10.588818 5.874878 4.344578 6.399240 4.351271 6.969939 7.192871 2.515352 8.078268 2.513695 8.547809 0.000000 6.398036 7.144849 5.481896 6.217896 3.941470 6.253427 6.917954 3.447252 6.597332 3.441674 8.220478 7.853669 2.182572 7.573752 2.181079 8.154078 1.095717 9.156977 8.617517 10.322434 9.849613 10.645617 5.873897 6.963095 4.351382 6.405993 4.344525 7.211387 8.541673 2.513432 8.084124 2.515584 9.028076 0.000000 4.891785 2.637173 4.794591 5.786972 5.801963 4.025679 6.210097 6.700518 6.679358 6.228733 2.186588 7.388881 7.810195 7.781816 7.415127 8.104989 8.135599 1.098200 3.452593 2.174063 3.911527 3.440979 4.286227 5.860697 6.714286 6.697076 5.873718 2.285294 7.916806 8.592676 8.562091 7.943648 9.078697 9.112853 0.000000 2.202172 2.748670 4.333562 5.046861 5.061049 2.794956 6.235750 5.020383 4.997163 6.251480 2.175005 7.192885 6.174225 6.144257 7.215910 7.157491 7.186745 3.442807 1.090841 3.928197 2.187961 3.455566 4.878509 6.610128 4.353457 4.331899 6.620193 3.751146 8.146815 6.475865 6.442132 8.169322 8.090813 8.123110 4.349368 0.000000 6.421268 4.597991 7.012087 7.954183 7.975430 5.921536 8.490368 8.645504 8.614622 8.517964 3.444486 9.573322 9.721463 9.677913 9.613806 10.126726 10.174479 2.169228 3.932825 1.095444 3.435983 2.182253 6.675073 8.249562 8.478680 8.453668 8.269431 4.614820 10.129493 10.353864 10.305910 10.172125 11.045809 11.100496 2.493850 5.023588 0.000000 4.710840 4.663025 6.711082 7.439962 7.460760 5.168025 8.515971 7.427442 7.394715 8.541568 3.431359 9.430289 8.471644 8.425737 9.468611 9.393573 9.441197 3.909100 2.164779 3.433812 1.095782 2.176904 7.074814 8.803972 6.772138 6.743886 8.821596 5.490908 10.317549 8.686385 8.634041 10.356818 10.257511 10.311948 5.007299 2.508670 4.345112 0.000000 6.368310 5.359063 7.777100 8.632431 8.656020 6.366534 9.456510 8.954646 8.919065 9.486790 3.934275 10.450173 10.011384 9.960583 10.495415 10.686491 10.741236 3.440762 3.453094 2.182552 2.183038 1.095006 7.790765 9.487281 8.517595 8.488161 9.508784 5.828359 11.176682 10.408531 10.351433 11.224089 11.567438 11.630587 4.345718 4.360659 2.519048 2.513829 0.000000 C20H17NO 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 0 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,7,9,8,10,18,19,4,5,11,3,6,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s7;s8;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3653380 0.1711101 0.1367257 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= 13861 NPrTT= 71389 LenC2= 11993 LenP2D= 37958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.78D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 244 244 244 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.751327953883 -900.689155598353 0.062172355530 -900.968436697806 -0.279281099454 -901.000202445867 -0.031765748060 -901.105977443942 -0.105774998075 -901.112064270108 -0.006086826166 -901.113150530876 -0.001086260768 -901.113379097353 -0.000228566476 -901.113387409035 -0.000008311682 -901.113391489776 -0.000004080741 -901.113391154767 0.000000335009 -901.113391971476 -0.000000816709 -901.113392044089 -0.000000072613 -901.113392074315 -0.000000030226 -901.113392078203 -0.000000003889 -901.113392078403 -0.000000000200 -901.113392078433 -0.000000000030 -901.113392078435 -0.000000000002 -901.113392078 18 8.963905918569e+02 -5.271263049051e+03 1.885563591540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712472. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.95D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.23D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.16D-01 6.07D-02. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.85D-04 9.88D-04. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.61D-08 2.90D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.71D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.23D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.741 -0.505 194.636 -0.168 0.079 212.971 415.527 -1.142 315.865 2.840 0.162 505.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3812.200S 2018-02-15T22:48:45.000+01:00 -18.74600 -14.05231 -10.01466 -9.95962 -9.93434 -9.92043 -9.92026 -9.91520 -9.91295 -9.90858 -9.90687 -9.90678 -9.90660 -9.90615 -9.90606 -9.90444 -9.90435 -9.90354 -9.90344 -9.90264 -9.89870 -9.89859 -0.95987 -0.87150 -0.78776 -0.77450 -0.77179 -0.72740 -0.68456 -0.68005 -0.67365 -0.67309 -0.67052 -0.63105 -0.58252 -0.56327 -0.55210 -0.54025 -0.53864 -0.52632 -0.51602 -0.49075 -0.46588 -0.45924 -0.44401 -0.44121 -0.41327 -0.41114 -0.40161 -0.39621 -0.39169 -0.39008 -0.38731 -0.37741 -0.37426 -0.36954 -0.36869 -0.36136 -0.34376 -0.32633 -0.32627 -0.32222 -0.31732 -0.30993 -0.30651 -0.29877 -0.29852 -0.29427 -0.27346 -0.23267 -0.23022 -0.22623 -0.22245 -0.21316 -0.20727 -0.20195 -0.06012 -0.04496 -0.04176 -0.04140 -0.03020 -0.02637 -0.00232 0.03513 0.08141 0.08835 0.09417 0.10036 0.10125 0.10847 0.11065 0.12024 0.12918 0.13161 0.13448 0.13836 0.13918 0.14261 0.14832 0.15276 0.15665 0.17062 0.17775 0.18300 0.19558 0.19635 0.19680 0.20914 0.21759 0.22075 0.22330 0.23037 0.23492 0.25400 0.25928 0.26671 0.27308 0.27648 0.27965 0.28565 0.28631 0.29135 0.29895 0.29929 0.30359 0.30582 0.31652 0.32830 0.32985 0.33524 0.34220 0.34237 0.35158 0.35739 0.36080 0.36183 0.36302 0.36981 0.37111 0.37690 0.38363 0.38736 0.38900 0.39255 0.39388 0.39708 0.39900 0.40486 0.40729 0.41605 0.41819 0.42035 0.42748 0.43285 0.43471 0.43968 0.44663 0.46360 0.46866 0.48043 0.48129 0.48586 0.49401 0.49918 0.50972 0.52334 0.54808 0.56135 0.56251 0.59045 0.59604 0.59834 0.60528 0.61863 0.62221 0.62277 0.62636 0.63492 0.64750 0.64892 0.65723 0.66676 0.68727 0.69945 0.70058 0.70500 0.72678 0.74390 0.74760 0.80320 0.81930 0.83990 0.84509 0.85842 0.90336 0.90864 0.90954 0.91484 0.91740 0.92307 0.93388 0.94043 0.94331 0.97311 0.98838 1.00337 1.02268 1.02412 1.04911 1.06418 1.06703 1.09443 1.10067 1.11093 1.14278 1.14597 1.14672 1.18378 1.20070 1.20524 1.22617 1.28363 1.30097 1.31150 1.35914 1.38442 1.39942 1.46666 1.49844 1.52523 1.52680 1.75952 22.26370 22.30236 22.37624 22.49221 22.54367 22.54972 22.55617 22.55723 22.56253 22.57119 22.62905 22.64219 22.66128 22.67110 22.68687 22.69258 22.70798 22.76677 22.77248 22.79633 31.49699 41.57175 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 O N C 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 -0.269524 -0.449131 -0.567998 0.500637 0.500642 0.213141 -0.427925 -0.350431 -0.351142 -0.428189 0.482296 -0.226223 -0.236576 -0.236512 -0.226168 -0.244195 -0.244248 -0.451890 -0.343381 -0.197369 -0.215366 -0.253342 0.183446 0.217580 0.267398 0.267671 0.217420 0.303774 0.224190 0.225245 0.225302 0.224162 0.228207 0.228186 0.218705 0.307401 0.227086 0.227403 0.229718 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 O N C C C C C C C C C C C C C C C C C C C C -0.269524 -0.145357 -0.384552 0.500637 0.500642 0.213141 -0.210344 -0.083034 -0.083470 -0.210769 0.482296 -0.002033 -0.011331 -0.011209 -0.002005 -0.015989 -0.016062 -0.233185 -0.035980 0.029718 0.012036 -0.023624 0.00000 -1.32053354e-01 1.00665971e-02 -1.18928551e+00 2.63740749e+02 -5.05482442e-01 1.94636217e+02 -1.68242361e-01 7.86501137e-02 2.12971053e+02 -29.5961 -10.9831 -8.8698 -5.5533 -0.0009 -0.0007 -0.0004 13.7012 30.0119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.3823 13.5542 29.9321 37.8559 55.3720 78.2794 88.7116 128.9726 180.8441 199.4293 209.1109 251.2126 258.1421 281.1650 336.9601 348.6038 399.3267 404.9481 407.6997 471.4526 472.7867 506.6691 551.5085 558.7026 612.8745 614.8255 615.9556 640.9252 644.9809 694.4384 696.5212 702.7482 706.6149 741.8494 754.2921 769.8652 792.9561 801.7276 843.2685 846.4061 853.5959 856.7074 864.5115 915.6909 919.1345 919.8831 955.1512 971.9519 973.6701 976.9936 985.1764 989.2162 991.7290 993.8707 996.9713 1001.5297 1026.3784 1028.3068 1029.2859 1077.2306 1089.3533 1090.4082 1150.8716 1171.3178 1171.4413 1172.9869 1179.1612 1186.1302 1189.5212 1190.1829 1194.4673 1228.5876 1257.8073 1293.6700 1321.5882 1333.2790 1348.5667 1382.9065 1383.8377 1387.9783 1426.6358 1439.8472 1442.8181 1476.9811 1480.8983 1485.2383 1509.9349 1591.8103 1593.1622 1599.5071 1606.7457 1610.3789 1613.5521 1618.7915 2988.3778 3109.2891 3109.5918 3111.3575 3126.5714 3127.1493 3133.2491 3139.6753 3140.4719 3145.6392 3155.4125 3158.0940 3166.4119 3166.6380 3170.6885 3198.4957 3530.6361 3.7387 6.0147 4.1154 3.9213 4.7114 4.9538 5.2488 7.0254 4.8791 4.7820 6.0789 4.6132 4.2179 4.4730 9.7268 5.6118 2.8014 2.8690 2.9220 4.7325 3.4508 3.0547 5.2033 4.5530 6.4101 6.4583 6.4160 5.5089 1.1831 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