Gaussian 09 GINC-KIMIK2028 CBGUSER 000289905 EM64L-G09RevD.01 13-Apr-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 198.15589999999992 0 1 AuxInfo=1/0/N:11,16,14,15,8,12,13,6,7,9,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3/rA:35ONCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s5;s2;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4804.inp" -scrdir="/scratch/" chk=000289905.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 000289905 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 9 3 11 4 5 17 6 9 18 7 10 19 8 20 21 8 22 23 24 25 26 27 12 13 28 29 30 14 31 15 32 16 33 16 34 35 1.4231 1.4611 1.5176 1.4947 1.5569 1.5493 1.1237 1.5341 1.5396 1.1114 1.5395 1.5177 1.127 1.5288 1.1121 1.105 1.5302 1.1068 1.1102 1.1062 1.1095 1.0992 1.0996 1.4029 1.4038 1.1042 1.1002 1.0983 1.3966 1.092 1.3976 1.0885 1.3986 1.0885 1.3981 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 1 1 3 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 1 1 1 4 4 26 5 5 12 2 2 2 28 28 29 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 3 11 11 4 5 17 5 17 17 6 9 18 9 18 18 7 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 12 13 13 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 109.8876 107.6115 106.3326 111.6696 105.2766 108.1465 110.7324 118.2065 107.0646 107.3657 114.8835 101.3675 109.2478 110.3491 109.3076 111.5177 114.8136 109.7128 106.642 111.2202 105.9632 108.1203 111.5669 109.2842 109.8469 109.0956 110.6116 106.2842 113.1888 109.5046 108.2858 110.1816 109.2145 106.2092 109.6387 110.1754 110.4996 110.0214 110.3936 106.0619 104.797 103.6627 108.5871 115.3574 113.4156 110.1941 121.4712 119.3811 119.1473 107.98 108.5747 115.2892 107.8698 107.6229 109.266 120.4463 119.4569 120.0902 120.3215 120.1095 119.5688 120.1716 119.8927 119.9356 120.2373 119.811 119.9517 119.6756 120.1609 120.1634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 2 2 2 1 1 1 11 11 11 1 1 1 3 3 3 2 2 2 5 5 5 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 9 9 9 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 13 13 5 5 12 12 10 10 31 31 10 10 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 9 9 9 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 11 4 26 27 4 5 17 4 5 17 28 29 30 28 29 30 6 9 18 6 9 18 6 9 18 7 10 19 7 10 19 7 10 19 8 20 21 8 20 21 8 20 21 1 26 27 1 26 27 1 26 27 8 22 23 8 22 23 8 22 23 12 13 12 13 12 13 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 10.9816 -108.802 -28.4551 -149.7917 93.0436 10.7161 137.9541 -104.6654 127.0504 -105.7116 11.6689 -55.098 -171.803 65.2575 -172.2076 71.0874 -51.8521 92.4681 -26.4951 -144.301 -28.3859 -147.3491 94.8449 -149.646 91.3908 -26.4152 -93.4586 140.4371 23.5703 25.9095 -100.1948 142.9384 147.0154 20.9111 -95.9557 46.0773 -74.6518 169.109 159.891 39.1619 -77.0773 -77.1216 162.1493 45.9101 32.9972 146.2972 -85.275 -89.1657 24.1343 152.5621 149.1462 -97.5538 30.874 -41.7094 -165.0695 79.5306 83.6122 -39.7479 -155.1478 -159.1242 77.5156 -37.8843 63.4143 -116.3294 -64.7079 115.5485 179.3489 -0.3947 -61.9992 176.7759 59.8995 58.84 -62.3849 -179.2613 175.4061 54.1812 -62.6952 60.1326 -178.5498 -61.8296 -176.881 -55.5634 61.1568 -60.5822 60.7355 177.4556 -179.589 1.3481 0.1552 -178.9077 179.6286 -0.5365 -0.121 179.7139 -0.0097 -179.921 179.0472 -0.864 -0.0587 179.9188 -179.8945 0.083 -0.1709 179.959 179.7403 -0.1298 0.205 -179.9249 -179.7725 0.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8494 LenP2D= 28546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.60D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00376 0.00444 0.00573 0.00603 0.00715 0.01430 0.01706 0.02040 0.02086 0.02107 0.02116 0.02118 0.02119 0.02125 0.02141 0.02244 0.02868 0.03919 0.04066 0.04227 0.04333 0.04642 0.04692 0.04928 0.04965 0.05045 0.05483 0.05580 0.05655 0.05954 0.06137 0.06450 0.06871 0.07560 0.07680 0.07887 0.08001 0.08190 0.08240 0.10104 0.10473 0.11077 0.11777 0.12947 0.14877 0.15521 0.15953 0.15982 0.16000 0.16004 0.16012 0.16019 0.16040 0.16175 0.17042 0.19541 0.19964 0.21998 0.22046 0.23496 0.24033 0.26214 0.26843 0.27183 0.27963 0.28608 0.28827 0.29648 0.29675 0.30621 0.30898 0.31321 0.32287 0.32423 0.32574 0.32906 0.32982 0.33008 0.33139 0.33219 0.33453 0.33658 0.33718 0.33812 0.33920 0.34372 0.34917 0.34967 0.34984 0.35051 0.35129 0.38707 0.41626 0.42864 0.45482 0.45767 0.45911 0.46614 RFO step: Lambda=-1.81270242D-08. 1 2 0.00074426 0.00000034 0.00000051 0.00000047 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.92260 2.80118 2.85309 2.80239 2.94261 2.93842 2.11196 2.92298 2.91081 2.08937 2.95183 2.89848 2.09714 2.91853 2.09213 2.09303 2.91551 2.09017 2.09227 2.09127 2.09577 2.08662 2.09847 2.68048 2.68686 2.08105 2.08995 2.10394 2.67395 2.06775 2.66560 2.07473 2.66811 2.07158 2.67412 2.07120 2.07056 1.86007 1.84596 1.83246 1.97369 1.80484 1.89304 1.92282 2.04378 1.88852 1.90727 1.98125 1.75285 1.92537 1.96021 1.91020 1.92968 1.93687 2.00104 1.85519 1.94836 1.85661 1.85544 1.95025 1.89826 1.90451 1.90399 1.93036 1.87465 1.96054 1.90422 1.88382 1.93199 1.89947 1.88153 1.91638 1.91830 1.92561 1.91595 1.92158 1.86546 1.83235 1.85734 1.93079 1.97555 1.94817 1.91589 2.16735 2.06062 2.05511 1.89853 1.88346 1.97855 1.89173 1.90574 1.90399 2.11307 2.09870 2.07140 2.12020 2.07812 2.08486 2.10162 2.08843 2.09314 2.09538 2.09230 2.09548 2.08098 2.10132 2.10088 -0.03295 -2.12432 -0.43129 -2.53014 1.67276 0.47577 2.65712 -1.53921 2.47179 -1.63004 0.45682 -1.05005 -3.09892 1.07355 -3.05418 1.18012 -0.93059 1.37188 -0.72379 -2.76021 -0.70840 -2.80407 1.44270 -2.87202 1.31550 -0.72092 -1.31038 2.74554 0.70119 0.72215 -1.50512 2.73372 2.87624 0.64897 -1.39538 0.84408 -1.25880 2.98435 2.81770 0.71481 -1.32522 -1.31531 2.86499 0.82496 0.71211 2.73072 -1.38041 -1.39866 0.61995 2.79201 2.74532 -1.51926 0.65279 -0.89960 -3.04866 1.19448 1.35606 -0.79301 -2.83305 -2.91028 1.22384 -0.81620 0.40326 -2.75442 -1.81816 1.30735 2.44746 -0.71021 -1.02798 -3.13730 1.09304 1.07156 -1.03776 -3.09060 3.12977 1.02045 -1.03240 1.06997 -3.10248 -1.05347 -3.07982 -0.96908 1.07993 -1.01500 1.09573 -3.13844 3.12121 -0.02756 -0.00435 3.13007 -3.12022 0.02702 0.00633 -3.12961 -0.00119 3.14044 -3.13572 0.00591 -0.00276 -3.13825 3.13316 -0.00233 0.00489 3.14111 -3.13675 -0.00052 -0.00294 -3.13917 3.13254 -0.00369 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00001 0.00005 0.00000 0.00002 0.00015 0.00009 0.00001 -0.00005 -0.00016 -0.00018 -0.00002 -0.00004 -0.00001 -0.00004 0.00005 0.00002 0.00004 -0.00001 0.00006 0.00001 0.00003 0.00009 0.00005 0.00012 -0.00004 -0.00011 0.00001 -0.00006 -0.00011 -0.00005 0.00011 -0.00002 0.00000 -0.00007 0.00000 0.00006 -0.00004 0.00000 0.00000 0.00009 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00005 0.00006 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00008 -0.00009 0.00013 -0.00002 -0.00013 0.00004 -0.00002 -0.00001 0.00012 -0.00002 -0.00007 -0.00005 0.00007 -0.00007 -0.00010 -0.00003 0.00000 0.00003 0.00006 0.00005 0.00017 -0.00003 0.00001 -0.00003 -0.00012 0.00000 0.00000 0.00016 -0.00007 -0.00009 0.00004 -0.00003 0.00009 -0.00011 0.00002 0.00004 -0.00003 -0.00001 -0.00009 -0.00007 0.00014 0.00008 0.00000 -0.00005 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00009 0.00008 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00120 0.00124 -0.00096 -0.00097 -0.00094 -0.00095 -0.00084 -0.00094 -0.00087 -0.00076 -0.00086 0.00008 0.00015 0.00008 0.00002 0.00009 0.00002 0.00038 0.00039 0.00051 0.00029 0.00029 0.00041 0.00029 0.00029 0.00041 0.00000 0.00008 0.00003 0.00018 0.00026 0.00021 0.00018 0.00025 0.00020 -0.00065 -0.00070 -0.00069 -0.00062 -0.00067 -0.00066 -0.00070 -0.00075 -0.00074 0.00035 0.00025 0.00025 0.00025 0.00015 0.00014 0.00024 0.00014 0.00013 -0.00032 -0.00031 -0.00033 -0.00043 -0.00041 -0.00043 -0.00031 -0.00030 -0.00031 -0.00115 -0.00078 -0.00101 -0.00064 -0.00114 -0.00076 0.00052 0.00048 0.00056 0.00057 0.00053 0.00061 0.00048 0.00044 0.00052 0.00000 -0.00006 -0.00007 0.00013 0.00007 0.00006 0.00006 0.00001 0.00000 0.00014 0.00000 -0.00023 -0.00037 -0.00014 -0.00001 0.00020 0.00034 0.00006 -0.00001 0.00020 0.00013 0.00000 -0.00007 -0.00014 -0.00021 0.00015 0.00012 0.00021 0.00018 -0.00018 -0.00015 -0.00010 -0.00007 2.92249 2.80113 2.85320 2.80237 2.94262 2.93835 2.11196 2.92304 2.91076 2.08938 2.95183 2.89858 2.09714 2.91849 2.09214 2.09303 2.91549 2.09015 2.09229 2.09129 2.09575 2.08662 2.09852 2.68054 2.68683 2.08107 2.08995 2.10394 2.67393 2.06776 2.66564 2.07472 2.66813 2.07158 2.67412 2.07121 2.07056 1.86005 1.84601 1.83254 1.97360 1.80497 1.89302 1.92269 2.04382 1.88850 1.90726 1.98137 1.75284 1.92530 1.96016 1.91028 1.92960 1.93677 2.00101 1.85519 1.94839 1.85667 1.85549 1.95041 1.89823 1.90452 1.90397 1.93024 1.87464 1.96054 1.90438 1.88375 1.93190 1.89950 1.88150 1.91648 1.91819 1.92563 1.91599 1.92155 1.86545 1.83226 1.85728 1.93093 1.97563 1.94817 1.91584 2.16732 2.06065 2.05511 1.89851 1.88345 1.97862 1.89168 1.90572 1.90402 2.11307 2.09861 2.07148 2.12017 2.07817 2.08483 2.10161 2.08845 2.09313 2.09540 2.09227 2.09550 2.08098 2.10131 2.10088 -0.03175 -2.12308 -0.43225 -2.53111 1.67182 0.47482 2.65628 -1.54015 2.47092 -1.63080 0.45596 -1.04997 -3.09877 1.07363 -3.05416 1.18022 -0.93057 1.37226 -0.72341 -2.75970 -0.70811 -2.80377 1.44312 -2.87173 1.31579 -0.72050 -1.31038 2.74561 0.70122 0.72234 -1.50486 2.73393 2.87641 0.64922 -1.39518 0.84343 -1.25951 2.98366 2.81708 0.71414 -1.32588 -1.31600 2.86424 0.82422 0.71247 2.73097 -1.38016 -1.39841 0.62010 2.79215 2.74555 -1.51912 0.65293 -0.89992 -3.04898 1.19416 1.35563 -0.79342 -2.83347 -2.91059 1.22354 -0.81652 0.40211 -2.75520 -1.81917 1.30671 2.44633 -0.71098 -1.02746 -3.13682 1.09360 1.07213 -1.03723 -3.09000 3.13025 1.02089 -1.03188 1.06997 -3.10254 -1.05354 -3.07969 -0.96901 1.08000 -1.01494 1.09574 -3.13844 3.12135 -0.02756 -0.00458 3.12970 -3.12037 0.02702 0.00654 -3.12926 -0.00113 3.14043 -3.13552 0.00604 -0.00276 -3.13832 3.13302 -0.00254 0.00503 3.14123 -3.13653 -0.00033 -0.00311 -3.13931 3.13244 -0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.003747 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.744408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 9 3 11 4 5 17 6 9 18 7 10 19 8 20 21 8 22 23 24 25 26 27 12 13 28 29 30 14 31 15 32 16 33 16 34 35 1.5466 1.4823 1.5098 1.483 1.5572 1.5549 1.1176 1.5468 1.5403 1.1056 1.562 1.5338 1.1098 1.5444 1.1071 1.1076 1.5428 1.1061 1.1072 1.1067 1.109 1.1042 1.1105 1.4184 1.4218 1.1012 1.106 1.1134 1.415 1.0942 1.4106 1.0979 1.4119 1.0962 1.4151 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 1 1 3 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 1 1 1 4 4 26 5 5 12 2 2 2 28 28 29 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 3 11 11 4 5 17 5 17 17 6 9 18 9 18 18 7 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 12 13 13 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 106.5739 105.7658 104.9923 113.0842 103.4096 108.4629 110.1693 117.1 108.2045 109.2784 113.5173 100.4311 110.3154 112.3116 109.4466 110.5625 110.9742 114.651 106.2945 111.6327 106.3757 106.3087 111.741 108.7625 109.1206 109.0907 110.6017 107.4093 112.3307 109.1038 107.9351 110.6949 108.8314 107.8038 109.8006 109.9105 110.3294 109.7757 110.0985 106.8831 104.986 106.418 110.6261 113.1906 111.6219 109.7724 124.18 118.0649 117.749 108.778 107.9141 113.3627 108.3883 109.1907 109.0908 121.0698 120.2465 118.6824 121.4783 119.0673 119.4537 120.4138 119.658 119.9283 120.0565 119.8802 120.0624 119.2314 120.3966 120.3713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 2 2 2 1 1 1 11 11 11 1 1 1 3 3 3 2 2 2 5 5 5 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 9 9 9 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 13 13 5 5 12 12 10 10 31 31 10 10 32 32 12 12 33 33 13 13 34 1 1 1 1 1 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 9 9 9 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 11 4 26 27 4 5 17 4 5 17 28 29 30 28 29 30 6 9 18 6 9 18 6 9 18 7 10 19 7 10 19 7 10 19 8 20 21 8 20 21 8 20 21 1 26 27 1 26 27 1 26 27 8 22 23 8 22 23 8 22 23 12 13 12 13 12 13 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -1.8881 -121.7146 -24.7108 -144.9665 95.8422 27.2596 152.242 -88.1902 141.6234 -93.3942 26.1736 -60.1632 -177.5553 61.5096 -174.9918 67.6162 -53.3189 78.6027 -41.4704 -158.1483 -40.5881 -160.6611 82.6609 -164.5547 75.3723 -41.3056 -75.0792 157.3076 40.1751 41.3763 -86.237 156.6305 164.7963 37.183 -79.9494 48.3624 -72.1242 170.9905 161.4422 40.9556 -75.9297 -75.3615 164.1519 47.2666 40.801 156.4587 -79.0916 -80.1371 35.5205 159.9702 157.295 -87.0473 37.4024 -51.5431 -174.6756 68.4388 77.6965 -45.436 -162.3216 -166.7468 70.1206 -46.765 23.105 -157.8165 -104.173 74.9055 140.2293 -40.6922 -58.899 -179.754 62.6267 61.3957 -59.4593 -177.0786 179.3223 58.4674 -59.1519 61.3046 -177.7591 -60.3593 -176.4606 -55.5243 61.8755 -58.1554 62.7808 -179.8194 178.832 -1.579 -0.2492 179.3398 -178.7757 1.5482 0.3629 -179.3132 -0.0683 179.9339 -179.6637 0.3386 -0.1581 -179.8084 179.5168 -0.1335 0.2799 179.9726 -179.7223 -0.0297 -0.1682 -179.861 179.4814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:11,16,14,15,8,12,13,6,7,9,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3/rA:35ONCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s5;s2;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423109 0.000000 2.373861 1.517595 0.000000 2.377862 2.443805 1.556921 0.000000 3.589051 2.483507 1.549256 2.665394 0.000000 3.160584 3.320748 2.605281 1.534101 3.011643 0.000000 4.123026 3.375482 2.602374 2.996366 1.539549 2.500220 0.000000 4.266556 3.952851 2.966363 2.532776 2.562584 1.528807 1.530165 0.000000 1.461134 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1.410576 2.438708 0.000000 7.701644 6.625320 5.280779 5.886865 4.393930 6.394968 5.152338 5.518000 7.205402 2.861796 7.024008 2.453253 2.447793 1.411902 1.415086 0.000000 2.928834 2.166121 1.117600 2.182006 2.194171 3.522725 3.517870 3.917706 2.717489 2.699129 2.554657 2.803417 3.960292 4.086917 4.955106 5.013446 0.000000 3.346956 3.362764 2.200616 1.105649 3.105434 2.180303 3.570428 2.928122 2.188930 3.431921 4.447771 2.992708 4.836674 4.195575 5.663616 5.406479 2.406929 0.000000 4.019259 2.520087 2.148893 3.521525 1.109758 3.929459 2.156152 3.490775 4.433324 2.130755 2.924260 3.378549 2.646542 4.539911 4.022989 4.804880 2.617604 4.084969 0.000000 2.735398 2.885395 2.930937 2.172511 3.425018 1.107105 2.765555 2.174712 2.657375 4.634084 4.353347 5.080986 5.738384 6.418971 6.950061 7.248934 3.955872 3.073416 4.075945 0.000000 3.784965 4.093038 3.534244 2.177519 4.053090 1.107581 3.496774 2.194485 2.936406 4.779681 5.531506 4.762954 5.981816 5.928857 6.946857 6.929210 4.320646 2.426760 4.998862 1.784985 0.000000 5.250378 4.116820 3.517922 4.027640 2.189581 3.495664 1.106071 2.193124 5.338931 2.689130 5.109665 3.822224 2.862255 4.776742 4.045952 4.875435 4.340895 4.458882 2.544210 3.761964 4.354702 0.000000 3.843448 2.844518 2.853605 3.322325 2.175077 2.734145 1.107183 2.170000 4.260834 3.478152 3.982889 4.548716 4.082737 5.792516 5.430975 6.168775 3.900962 4.141300 2.369977 2.509014 3.751757 1.788330 0.000000 5.004994 4.568146 4.015724 3.515393 3.533150 2.184952 2.181816 1.106654 4.720035 4.190916 5.967012 4.711889 4.900188 5.747678 5.901195 6.278346 4.998795 3.902094 4.315863 2.506939 2.523879 2.502527 2.521556 0.000000 4.940786 4.396319 3.309438 2.834625 2.832206 2.192104 2.187739 1.109035 4.323472 2.950604 5.678684 3.096811 3.852638 4.063652 4.665940 4.759891 4.016908 2.773901 3.863423 3.098660 2.535838 2.549049 3.093542 1.779751 0.000000 2.083689 3.299702 3.364500 2.220676 4.691417 2.698034 4.828366 4.216571 1.104192 5.667503 4.359339 5.601242 7.031001 6.892933 8.099274 8.045459 3.798236 2.753118 5.347979 2.648963 2.707674 5.915825 4.762519 4.837385 4.676987 0.000000 2.142456 2.991434 2.791411 2.205971 4.321331 3.510583 5.031690 4.751790 1.110463 5.053514 3.600212 4.812804 6.436831 6.031566 7.395337 7.227858 2.666652 2.430024 4.886811 3.745778 3.796470 6.082048 5.150836 5.648624 4.988090 1.811616 0.000000 2.602991 2.112657 3.435603 4.405116 4.225027 5.154755 4.969910 5.787733 3.911111 5.472759 1.101244 6.188141 6.296556 7.476022 7.564977 8.093331 3.606562 5.288670 3.767223 4.711428 6.073804 5.799798 4.455424 6.531509 6.482548 4.671247 4.145466 0.000000 3.379844 2.105058 2.784966 4.208038 3.075200 5.030360 4.144153 5.241835 4.303375 4.086995 1.105954 4.946206 4.711898 6.120396 5.931598 6.552841 2.807491 4.924853 2.367941 4.874301 6.063997 4.778184 3.900891 6.088759 5.758320 5.276735 4.494404 1.790050 0.000000 2.687616 2.179036 2.758643 3.807363 3.803885 5.004545 4.977303 5.652587 3.397795 4.682318 1.113355 5.072017 5.646488 6.261144 6.735961 7.010442 2.372432 4.389354 3.566862 4.938595 5.852408 5.825474 4.855014 6.601302 6.068015 4.386584 3.214420 1.805091 1.807799 0.000000 4.789023 4.201524 2.702901 2.779068 2.849908 3.718987 3.783116 3.630594 3.958852 2.184699 4.906933 1.094205 3.432337 2.164652 3.913253 3.433705 2.396944 2.083368 3.743458 4.649748 4.149919 4.290754 4.670688 4.670337 3.045119 4.748954 3.913293 5.955845 4.977624 4.746109 0.000000 6.373257 4.935447 4.182488 5.280876 2.705830 5.444095 3.168465 4.382256 6.518699 2.178017 5.282602 3.427450 1.097898 3.908941 2.172125 3.439052 4.427409 5.478808 2.450137 5.839692 6.359523 2.614124 3.800233 4.989407 4.309120 7.388072 6.911104 6.133760 4.532124 5.772904 4.344443 0.000000 7.250463 6.553162 5.069846 5.235505 4.783570 5.974094 5.629173 5.519803 6.397956 3.454221 7.054981 2.176932 3.907291 1.096232 3.434487 2.177064 4.616465 4.422447 5.491222 6.973346 6.254051 5.725579 6.660802 6.387295 4.627837 7.136348 6.211273 8.148169 6.899898 6.799586 2.482619 5.005143 0.000000 8.392854 7.057824 6.001241 6.906859 4.710099 7.185886 5.246931 6.050188 8.241157 3.458767 7.332673 3.915300 2.175188 3.434682 1.096032 2.181205 5.939515 6.733471 4.717503 7.828031 7.904043 4.615571 6.094035 6.633348 5.549536 9.117940 8.436904 8.290993 6.597250 7.562576 5.009256 2.496472 4.344461 0.000000 8.757146 7.704427 6.348808 6.902391 5.489469 7.406329 6.208027 6.511505 8.207068 3.957489 8.060518 3.447509 3.442552 2.181635 2.184235 1.095693 6.024758 6.343603 5.875811 8.293352 7.873023 5.869017 7.234138 7.219898 5.686496 9.030034 8.172521 9.134738 7.570802 7.993465 4.336750 4.345233 2.513235 2.518123 0.000000 0.9826901 0.3328711 0.3158264 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8476 LenP2D= 28445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.605657166691 -673.696395535669 -0.090738368979 -673.869473131788 -0.173077596119 -673.870745485111 -0.001272353323 -673.876363811033 -0.005618325923 -673.876629839236 -0.000266028203 -673.876648302022 -0.000018462786 -673.876652444196 -0.000004142174 -673.876683917048 -0.000031472852 -673.876684496296 -0.000000579249 -673.876684408209 0.000000088087 -673.876684574311 -0.000000166102 -673.876684579690 -0.000000005378 -673.876684580023 -0.000000000334 -673.876684580066 -0.000000000043 -673.876684580035 0.000000000031 -673.876684580 16 6.710231424406e+02 -3.842144083222e+03 1.360055221238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76861033e-01 -2.73262262e-01 -6.90981867e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046005594 -0.012027731 0.002165235 -0.035875581 0.020745769 0.005703240 -0.000905698 0.004264017 -0.000804462 0.003058647 -0.001944786 -0.004775052 -0.007392396 0.010341309 0.008272090 0.004698625 -0.003848939 0.003962429 0.002535380 -0.003844394 0.009700764 -0.000904499 -0.009358001 0.002015722 0.001537936 0.002708877 -0.007563760 0.009247233 0.002169795 0.009637037 0.003340287 0.003348423 0.013131523 0.003398469 -0.005508592 -0.005327982 -0.000482067 0.002523714 0.002594712 -0.002496033 -0.006370598 -0.007179881 -0.007243665 0.007258469 0.003701864 -0.009535641 0.000507605 -0.003904462 0.005745512 0.000216471 0.004968923 0.002211124 0.001479568 0.002483458 -0.000993731 -0.006167878 -0.011321132 -0.002127914 0.000436934 -0.000834520 0.000394119 -0.000351090 -0.002324957 -0.000532466 0.001552761 -0.000190116 0.000867868 -0.001737845 -0.001768023 0.000351346 -0.000105105 0.000757810 0.003404782 -0.002404868 0.002985157 -0.000851755 -0.005244000 -0.004055426 -0.001669234 -0.000593374 -0.009007230 -0.001085319 -0.001293638 0.001204375 -0.003299492 0.000321263 0.000523046 -0.001924569 -0.001974298 -0.010239354 -0.001750237 0.001421000 -0.004062423 0.002693280 0.002862620 0.003947294 -0.001631618 -0.003222174 -0.003886878 -0.003516355 0.003447734 0.001634031 -0.005271933 0.000390982 -0.002143053 0.046005594 0.007620139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.893387457853 -673.893460256700 -0.000072798848 -673.893460237408 0.000000019293 -673.893530982521 -0.000070745113 -673.893531191551 -0.000000209030 -673.893531523914 -0.000000332363 -673.893531932571 -0.000000408658 -673.893531938822 -0.000000006251 -673.893531939428 -0.000000000605 -673.893531939537 -0.000000000110 -673.893531939573 -0.000000000036 -673.893531940 11 6.703631354247e+02 -3.820911498371e+03 1.349856278286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13265 0.85904 0.97196 0.92285 1.00802 1.20957 1.10212 0.33849 0.37122 0.31047 1.15995 0.83012 0.87939 0.86518 0.77368 0.92389 1.13044 0.08661 0.07039 0.35582 1.17440 0.81394 0.72679 0.64953 0.82668 0.87586 0.87693 0.00730 0.08372 0.11627 1.17432 0.81403 0.72554 0.58245 0.86454 0.86889 0.88992 0.04851 0.04810 0.15881 1.17431 0.81394 0.71880 0.66649 0.84951 0.90424 0.87158 0.03074 0.13555 0.03626 1.17428 0.81422 0.72214 0.64430 0.89295 0.88470 0.88479 0.14694 0.13604 0.13663 1.17430 0.81416 0.72320 0.64897 0.93021 0.84727 0.87602 0.19796 0.04824 0.16614 1.17428 0.81424 0.72128 0.63780 0.88256 0.88356 0.89470 0.12422 0.13164 0.12609 1.17443 0.81411 0.74481 0.64002 0.89553 0.84898 0.83938 0.12731 0.16194 0.12209 1.17442 0.81391 0.75486 0.42259 0.90485 0.76882 0.89816 -0.13516 0.16019 -0.23786 1.17430 0.81423 0.74165 0.68251 0.95494 0.78144 0.94166 0.22798 0.08365 0.22101 1.17437 0.81399 0.75014 0.56051 0.92964 0.78236 0.90508 0.09756 0.25362 0.13122 1.17438 0.81404 0.75094 0.55410 0.91867 0.78360 0.91284 0.04400 0.24727 0.22129 1.17441 0.81410 0.75387 0.53118 0.91436 0.77198 0.91743 -0.01650 0.23800 0.15421 1.17442 0.81413 0.75457 0.52805 0.92882 0.77098 0.90410 0.08913 0.22645 0.04666 1.17442 0.81417 0.75456 0.53468 0.93371 0.77433 0.89612 0.12613 0.21628 0.01857 0.51504 0.27060 0.51792 0.24699 0.51460 0.27432 0.51114 0.25759 0.51568 0.28326 0.51581 0.27157 0.51136 0.26601 0.51446 0.28779 0.51389 0.27861 0.51368 0.25989 0.51582 0.29395 0.51160 0.23805 0.50980 0.27343 0.50922 0.28924 0.52031 0.25370 0.51678 0.25026 0.51645 0.26092 0.51640 0.25898 0.51597 0.25555 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.226395 -0.075462 -0.151420 -0.175098 -0.201433 -0.436981 -0.426472 -0.390381 -0.368583 0.475215 -0.623357 -0.398484 -0.421140 -0.253052 -0.237319 -0.242971 0.214355 0.235094 0.211080 0.231263 0.201055 0.212613 0.222629 0.197753 0.207491 0.226429 0.190235 0.250354 0.216761 0.201539 0.225983 0.232957 0.222639 0.224618 0.228484 0.00000 -7.46094146e-01 -1.19283477e-01 -4.47239393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8964 -0.3032 -1.1368 2.2317 -103.2033 -94.3642 -90.8042 -2.9991 -3.9197 3.4812 -7.0794 1.7597 5.3197 -2.9991 -3.9197 3.4812 -94.5964 13.4248 -11.4826 17.1406 -7.9371 -12.1142 -10.4352 -1.0899 3.1797 -4.4736 -3485.8641 -942.2283 -703.7108 -97.1478 -7.4730 -0.9251 11.7063 -2.6643 14.4202 -755.4669 -662.1659 -276.5296 46.0007 0.2968 -10.8543 0 -673.8935319 7.868E-9 1.338E-5 -5.2633619,1.3082903,3.9550716,-2.2297479,-2.9141993,2.588207 C01 [X(C14H19N1O1)] -0.7460941 -0.1192835 -0.4472394 @ -0.000044026 -0.000030165 0.000020967 0.000051475 0.000020781 -0.000001737 -0.000024719 -0.000024331 -0.000011630 0.000004363 0.000000203 0.000017687 0.000016271 0.000032421 -0.000006264 -0.000008916 -0.000002602 -0.000009044 -0.000011034 -0.000022844 0.000000756 0.000007422 0.000003424 -0.000003585 0.000007778 0.000042774 0.000019131 -0.000019068 -0.000023722 0.000019062 -0.000016732 -0.000010678 -0.000005015 -0.000014957 0.000001417 -0.000023699 0.000021705 -0.000007534 0.000010041 0.000008963 0.000001836 -0.000000870 -0.000007694 0.000003332 -0.000006851 -0.000003806 0.000005103 0.000006814 0.000004618 0.000009608 0.000004955 0.000000778 0.000013366 -0.000010920 0.000008059 -0.000003395 -0.000000831 0.000003443 -0.000004021 -0.000004058 -0.000006165 -0.000002924 -0.000008628 0.000008898 -0.000014240 -0.000003893 0.000003930 -0.000003903 -0.000001260 0.000006100 -0.000011009 -0.000011435 -0.000000179 0.000000905 -0.000007853 0.000002648 0.000005617 -0.000009327 -0.000006438 0.000005796 -0.000016817 0.000002700 -0.000002607 0.000012109 0.000002797 -0.000005598 0.000012140 0.000000164 0.000006895 0.000006000 0.000010165 0.000013114 0.000002612 -0.000002238 -0.000002682 0.000004776 -0.000004042 0.000011101 -0.000003550 -0.000000312 -0.000004568 0.000007496 -0.000001951 -0.000000871 0.000002720 198.15589999999992 AuxInfo=1/0/N:11,16,14,15,8,12,13,6,7,9,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3/rA:35ONCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s5;s2;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289905 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:11,16,14,15,8,12,13,6,7,9,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3/rA:35ONCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s5;s2;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5581.inp" -scrdir="/scratch/" chk=000289905-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 000289905 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000035 0.049390 0.012693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.696294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.7985583123 198 460 198 59 59 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 35 35 35 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 0 198.15589999999992 AuxInfo=1/0/N:11,16,14,15,8,12,13,6,7,9,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3/rA:35ONCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s5;s2;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546574 0.000000 2.437259 1.509792 0.000000 2.398067 2.407213 1.557164 0.000000 3.760868 2.486820 1.554943 2.654926 0.000000 3.114561 3.117427 2.596047 1.546777 3.042351 0.000000 4.169870 3.134025 2.568394 2.997725 1.562040 2.525836 0.000000 4.270473 3.737918 2.980518 2.558806 2.579069 1.544421 1.542821 0.000000 1.482321 2.428387 2.380319 1.540332 3.826503 2.564016 4.249644 3.908218 0.000000 5.024769 3.849906 2.599989 3.470545 1.533812 3.970111 2.561065 3.250606 4.785204 0.000000 2.403682 1.482963 2.496872 3.661887 3.309090 4.578296 4.280548 5.110013 3.427392 4.450761 0.000000 5.373909 4.500355 3.033054 3.475112 2.609425 4.202784 3.573196 3.724752 4.763642 1.418450 5.113913 0.000000 6.238401 4.911816 3.871036 4.842681 2.534992 5.158541 3.233304 4.161888 6.149946 1.421823 5.330766 2.431380 0.000000 6.763211 5.886355 4.434632 4.824424 3.900846 5.487534 4.762164 4.871378 6.087433 2.466954 6.385258 1.414994 2.811088 0.000000 7.468859 6.206123 5.045944 5.888127 3.850862 6.249971 4.510315 5.212384 7.225718 2.471000 6.559863 2.819316 1.410575 2.438708 0.000000 7.701644 6.625320 5.280779 5.886866 4.393931 6.394969 5.152339 5.518000 7.205402 2.861796 7.024008 2.453254 2.447792 1.411903 1.415086 0.000000 2.928834 2.166121 1.117600 2.182006 2.194170 3.522725 3.517871 3.917707 2.717490 2.699130 2.554656 2.803417 3.960292 4.086916 4.955106 5.013446 0.000000 3.346956 3.362765 2.200617 1.105650 3.105434 2.180303 3.570429 2.928123 2.188930 3.431922 4.447770 2.992708 4.836674 4.195574 5.663616 5.406479 2.406929 0.000000 4.019259 2.520088 2.148893 3.521525 1.109758 3.929459 2.156151 3.490776 4.433324 2.130755 2.924260 3.378549 2.646542 4.539910 4.022989 4.804880 2.617604 4.084970 0.000000 2.735397 2.885395 2.930937 2.172511 3.425018 1.107105 2.765556 2.174713 2.657375 4.634084 4.353347 5.080986 5.738385 6.418971 6.950061 7.248935 3.955872 3.073416 4.075945 0.000000 3.784965 4.093038 3.534244 2.177519 4.053090 1.107581 3.496774 2.194485 2.936405 4.779681 5.531505 4.762954 5.981816 5.928856 6.946856 6.929210 4.320646 2.426760 4.998862 1.784984 0.000000 5.250378 4.116820 3.517921 4.027639 2.189582 3.495664 1.106070 2.193123 5.338930 2.689130 5.109664 3.822224 2.862255 4.776741 4.045952 4.875435 4.340895 4.458882 2.544210 3.761964 4.354702 0.000000 3.843448 2.844518 2.853605 3.322325 2.175077 2.734145 1.107182 2.170000 4.260834 3.478152 3.982889 4.548716 4.082737 5.792515 5.430974 6.168776 3.900963 4.141300 2.369977 2.509014 3.751757 1.788330 0.000000 5.004994 4.568146 4.015725 3.515393 3.533151 2.184953 2.181816 1.106654 4.720035 4.190917 5.967012 4.711890 4.900188 5.747678 5.901195 6.278347 4.998796 3.902095 4.315863 2.506940 2.523879 2.502527 2.521556 0.000000 4.940785 4.396319 3.309439 2.834625 2.832206 2.192104 2.187739 1.109034 4.323472 2.950604 5.678684 3.096811 3.852638 4.063652 4.665940 4.759891 4.016908 2.773902 3.863423 3.098660 2.535838 2.549048 3.093542 1.779751 0.000000 2.083688 3.299702 3.364500 2.220676 4.691416 2.698034 4.828366 4.216572 1.104192 5.667503 4.359338 5.601242 7.031001 6.892932 8.099274 8.045460 3.798237 2.753118 5.347979 2.648962 2.707674 5.915824 4.762519 4.837385 4.676987 0.000000 2.142456 2.991434 2.791411 2.205971 4.321330 3.510583 5.031690 4.751790 1.110463 5.053515 3.600211 4.812804 6.436831 6.031566 7.395337 7.227858 2.666652 2.430024 4.886812 3.745778 3.796469 6.082048 5.150836 5.648624 4.988091 1.811616 0.000000 2.602992 2.112658 3.435604 4.405116 4.225027 5.154756 4.969910 5.787734 3.911111 5.472760 1.101246 6.188142 6.296556 7.476022 7.564977 8.093331 3.606563 5.288670 3.767224 4.711428 6.073804 5.799798 4.455425 6.531510 6.482549 4.671247 4.145467 0.000000 3.379845 2.105058 2.784966 4.208037 3.075199 5.030361 4.144153 5.241835 4.303375 4.086996 1.105954 4.946207 4.711899 6.120397 5.931598 6.552842 2.807492 4.924853 2.367942 4.874301 6.063996 4.778184 3.900892 6.088759 5.758320 5.276735 4.494404 1.790049 0.000000 2.687615 2.179035 2.758642 3.807362 3.803884 5.004545 4.977302 5.652587 3.397795 4.682318 1.113354 5.072016 5.646488 6.261143 6.735960 7.010442 2.372432 4.389353 3.566862 4.938594 5.852408 5.825473 4.855014 6.601301 6.068014 4.386584 3.214420 1.805091 1.807799 0.000000 4.789023 4.201524 2.702901 2.779069 2.849909 3.718987 3.783117 3.630594 3.958851 2.184700 4.906933 1.094206 3.432338 2.164652 3.913253 3.433706 2.396944 2.083367 3.743458 4.649748 4.149918 4.290754 4.670689 4.670337 3.045119 4.748954 3.913293 5.955846 4.977625 4.746109 0.000000 6.373257 4.935447 4.182488 5.280876 2.705831 5.444095 3.168464 4.382256 6.518698 2.178017 5.282601 3.427451 1.097899 3.908941 2.172125 3.439052 4.427409 5.478809 2.450136 5.839692 6.359523 2.614124 3.800233 4.989407 4.309120 7.388072 6.911104 6.133760 4.532124 5.772903 4.344444 0.000000 7.250463 6.553162 5.069846 5.235506 4.783570 5.974094 5.629173 5.519803 6.397955 3.454221 7.054980 2.176931 3.907290 1.096232 3.434487 2.177064 4.616464 4.422447 5.491222 6.973346 6.254051 5.725579 6.660802 6.387296 4.627837 7.136348 6.211273 8.148170 6.899898 6.799585 2.482619 5.005143 0.000000 8.392853 7.057823 6.001240 6.906859 4.710099 7.185886 5.246930 6.050187 8.241157 3.458766 7.332672 3.915300 2.175187 3.434682 1.096031 2.181205 5.939514 6.733471 4.717502 7.828031 7.904042 4.615571 6.094034 6.633347 5.549536 9.117939 8.436904 8.290993 6.597250 7.562575 5.009256 2.496472 4.344461 0.000000 8.757147 7.704428 6.348809 6.902392 5.489469 7.406330 6.208027 6.511505 8.207068 3.957489 8.060518 3.447509 3.442552 2.181636 2.184235 1.095693 6.024758 6.343603 5.875811 8.293352 7.873023 5.869018 7.234138 7.219899 5.686497 9.030034 8.172521 9.134739 7.570803 7.993465 4.336751 4.345234 2.513235 2.518123 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:11,16,14,15,8,12,13,6,7,9,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3/rA:35ONCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s5;s2;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9826901 0.3328711 0.3158264 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= 9045 NPrTT= 45543 LenC2= 8476 LenP2D= 28445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.635068908261 -673.718350950615 -0.083282042354 -673.881541533668 -0.163190583053 -673.881113367291 0.000428166377 -673.892371695003 -0.011258327712 -673.893470851234 -0.001099156230 -673.893488866025 -0.000018014791 -673.893495833638 -0.000006967614 -673.893531357126 -0.000035523487 -673.893531766167 -0.000000409042 -673.893531841098 -0.000000074930 -673.893532142569 -0.000000301472 -673.893532164836 -0.000000022267 -673.893532165202 -0.000000000365 -673.893532165231 -0.000000000029 -673.893532165252 -0.000000000021 -673.893532165 16 6.703630869540e+02 -3.820911405638e+03 1.349856228207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024970. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 2.64D+02 6.58D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 5.86D+01 1.08D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 1.95D-01 5.24D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 3.73D-05 5.44D-04. 56 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.12D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 9.50D-13 7.81D-08. 1 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 5.34D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.205 4.896 123.662 0.031 11.613 142.538 317.321 11.997 195.145 -3.968 39.204 280.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2548.800S 2018-04-13T01:18:31.000+02:00 -18.76924 -14.02983 -9.93803 -9.93286 -9.91515 -9.91103 -9.91085 -9.91006 -9.90683 -9.90668 -9.90545 -9.90460 -9.90345 -9.88779 -9.88717 -9.88626 -0.94272 -0.79065 -0.77462 -0.74868 -0.70260 -0.68218 -0.67360 -0.64968 -0.61015 -0.57556 -0.55212 -0.53823 -0.53062 -0.52568 -0.48614 -0.45425 -0.43857 -0.42783 -0.41966 -0.40847 -0.40095 -0.39270 -0.38826 -0.37683 -0.37250 -0.36862 -0.34995 -0.34242 -0.33621 -0.33274 -0.32426 -0.31476 -0.31051 -0.30244 -0.29497 -0.27475 -0.27354 -0.26773 -0.26420 -0.23200 -0.22585 -0.21664 -0.15569 -0.03937 -0.03646 0.00787 0.06714 0.07301 0.08494 0.08909 0.09261 0.10234 0.11190 0.11372 0.12040 0.12588 0.13109 0.13470 0.14244 0.14312 0.15115 0.15413 0.16271 0.17405 0.17505 0.18341 0.18756 0.19233 0.19581 0.20174 0.20451 0.21378 0.21844 0.22204 0.23357 0.24200 0.24586 0.25251 0.25799 0.27427 0.27921 0.28710 0.28879 0.30356 0.30706 0.30877 0.32391 0.33699 0.33819 0.34564 0.35404 0.35715 0.36599 0.36912 0.37722 0.38807 0.39940 0.40286 0.40674 0.40831 0.41727 0.42097 0.42952 0.43655 0.44491 0.45109 0.46106 0.48095 0.48386 0.51059 0.51718 0.52053 0.54102 0.55311 0.57243 0.58070 0.59064 0.60873 0.61991 0.62817 0.64137 0.66292 0.69152 0.71184 0.73859 0.76902 0.78477 0.80265 0.82698 0.84866 0.89303 0.90429 0.91108 0.92307 0.93251 0.94921 0.95890 0.97930 1.00123 1.01037 1.01771 1.02629 1.05658 1.07049 1.07597 1.09399 1.10370 1.12068 1.13878 1.14879 1.15991 1.17958 1.19001 1.20183 1.21043 1.23125 1.28813 1.30218 1.32322 1.36908 1.42364 1.45755 1.49390 1.51521 1.57374 1.76159 22.33564 22.47999 22.54671 22.55723 22.57204 22.58167 22.62970 22.64404 22.66457 22.68790 22.68829 22.69285 22.73122 22.78523 31.53943 41.51897 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.226375 -0.075452 -0.151399 -0.175227 -0.201444 -0.436949 -0.426482 -0.390346 -0.368615 0.475202 -0.623357 -0.398489 -0.421120 -0.253033 -0.237325 -0.242965 0.214374 0.235159 0.211079 0.231256 0.201048 0.212615 0.222614 0.197753 0.207492 0.226429 0.190243 0.250355 0.216760 0.201541 0.225997 0.232933 0.222629 0.224616 0.228483 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 O N C C C C C C C C C C C C C C -0.226375 -0.075452 0.062975 0.059932 0.009636 -0.004645 0.008747 0.014899 0.048057 0.475202 0.045299 -0.172492 -0.188187 -0.030404 -0.012709 -0.014482 0.00000 -7.47063623e-01 8.94355232e-02 4.52580812e-01 1.91205109e+02 4.89625537e+00 1.23662180e+02 3.14400913e-02 1.16133916e+01 1.42537636e+02 -8.3058 -0.0005 -0.0003 0.0007 7.3903 21.9069 28.6731 41.7636 66.1521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1899 41.6044 66.1064 112.9630 133.3497 165.0365 213.4612 240.7115 256.1110 266.8152 306.8575 339.0832 366.1312 403.2625 404.5235 420.9908 472.9907 523.8242 591.4579 608.0715 617.1027 684.1076 697.2003 704.7468 714.6472 743.4734 777.0285 797.5040 847.2645 857.6522 863.8313 881.9499 895.4064 913.3083 933.7379 960.0500 972.2342 982.5425 990.7779 993.1512 1028.4258 1034.8397 1051.2175 1066.9098 1076.1902 1082.5030 1092.1530 1114.6953 1132.6711 1138.9456 1149.7066 1172.0466 1179.5118 1190.3138 1200.1193 1209.3183 1235.8691 1267.0987 1271.5252 1296.0037 1317.3219 1322.9474 1326.4699 1336.5385 1344.5231 1354.6434 1357.5476 1367.9964 1384.8096 1411.8570 1437.9126 1446.1746 1457.8346 1468.4117 1472.3791 1474.5464 1478.7639 1484.6620 1589.8406 1613.3437 2883.5018 2918.7629 2952.6989 2970.1457 2974.9265 2983.4002 2993.0105 3018.7496 3035.2647 3042.1241 3047.2066 3055.3588 3057.4140 3103.5664 3110.3686 3123.7637 3137.1933 3152.1109 3164.5348 3.7897 4.0173 3.8135 3.4673 3.7307 2.5937 3.0030 1.1750 3.2816 2.8754 2.6735 2.6714 2.2807 2.8177 3.5222 3.9644 2.1665 3.4365 4.2064 4.6927 5.9794 2.7075 4.1149 1.6166 5.4557 2.9121 2.2645 2.6721 1.2684 2.6922 2.5600 1.7638 3.1020 1.5660 2.5346 2.5396 1.3931 1.9316 5.5807 1.3291 2.2768 2.1461 2.3133 1.9197 1.8157 1.6139 1.4744 1.3569 1.2183 1.9246 1.7779 1.0617 2.1764 1.1801 1.5674 1.7100 1.5566 1.4349 1.3666 1.3963 1.3113 1.3258 1.3236 1.4368 1.4084 1.4107 1.5249 1.5589 4.5209 1.1623 2.1781 1.0482 1.0879 1.0876 1.0944 1.0579 1.0873 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