Gaussian 09 GINC-KIMIK2073 CBGUSER 000236047 EM64L-G09RevD.01 16-Dec-2017 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 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,7,6,8,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2s7;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s3;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2666.inp" -scrdir="/scratch/" chk=000236047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236047 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 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 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 5 7 4 6 8 9 21 22 10 23 24 6 25 26 8 27 28 11 13 12 14 15 29 16 30 17 31 18 32 19 33 20 34 19 35 20 36 37 38 1.5067 1.4029 1.4029 1.5067 1.4029 1.4029 1.5074 1.1109 1.1109 1.5074 1.1109 1.1109 1.396 1.0882 1.0882 1.396 1.0882 1.0882 1.4032 1.4032 1.4032 1.4032 1.3973 1.0876 1.3973 1.0876 1.3973 1.0876 1.3973 1.0876 1.3985 1.0887 1.3985 1.0887 1.3985 1.0887 1.3985 1.0887 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 9 9 21 2 2 2 10 10 23 1 1 6 2 2 5 1 1 8 2 2 7 3 3 11 4 4 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 5 7 7 6 8 8 9 21 22 21 22 22 10 23 24 23 24 24 6 25 25 5 26 26 8 27 27 7 28 28 11 13 13 12 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 120.2984 120.2982 119.4033 120.2991 120.2992 119.4016 110.8202 110.3614 110.3615 110.3605 110.3604 104.4033 110.8202 110.3634 110.3625 110.3587 110.3594 104.4032 120.2966 120.0103 119.6919 120.2993 120.0073 119.6922 120.2966 120.0103 119.6919 120.2993 120.0074 119.6921 120.1838 120.1833 119.6329 120.1825 120.1822 119.6352 120.0483 120.0769 119.8735 120.0461 120.0807 119.8719 120.0483 120.0763 119.8742 120.0461 120.0808 119.8719 120.2534 119.8126 119.9338 120.2538 119.8118 119.9343 120.2535 119.8134 119.9331 120.2538 119.8116 119.9345 119.763 120.1187 120.1181 119.7644 120.1177 120.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 21 21 22 22 2 2 23 23 24 24 1 1 25 25 1 1 27 27 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 21 22 9 21 22 6 25 6 25 8 27 8 27 10 23 24 10 23 24 5 26 5 26 7 28 7 28 11 13 11 13 11 13 12 14 12 14 12 14 2 26 2 26 2 28 2 28 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 89.9452 -32.614 -147.4956 -89.9563 147.4845 32.6028 179.6264 -0.7796 -0.4712 179.1228 -179.6264 0.7794 0.4712 -179.123 -89.9384 147.5034 32.6201 89.9651 -32.5931 -147.4764 -179.6271 0.7821 0.4686 -179.1223 179.6271 -0.7817 -0.4686 179.1227 89.9995 -89.995 -147.4408 32.5647 -32.5603 147.4452 90.0053 -89.9883 -147.4338 32.5727 -32.555 147.4514 0.0013 179.5935 -179.594 -0.0018 -0.0013 -179.5939 179.5941 0.0016 179.7827 -0.6214 -0.2227 179.3731 -179.7827 0.6213 0.2227 -179.3732 179.782 -0.6213 -0.2244 179.3723 -179.782 0.6219 0.2244 -179.3717 0.0288 179.9215 -179.5678 0.3248 0.0298 179.9221 -179.5678 0.3245 -0.0288 -179.9215 179.568 -0.3247 -0.0298 -179.9219 179.5672 -0.3249 0.1657 179.999 -179.7268 0.1065 0.1655 179.9986 -179.7267 0.1064 -0.1658 -179.999 179.7268 -0.1065 -0.1655 -179.9986 179.7265 -0.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10700 LenP2D= 34332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00668 0.00668 0.00677 0.00678 0.01448 0.01486 0.01500 0.01537 0.02053 0.02055 0.02069 0.02072 0.02081 0.02081 0.02081 0.02083 0.02088 0.02094 0.02096 0.02105 0.02105 0.02108 0.02109 0.02111 0.02113 0.02114 0.02117 0.02117 0.02118 0.02121 0.02128 0.04860 0.04860 0.05322 0.06456 0.10083 0.10086 0.13344 0.13344 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16150 0.21999 0.22000 0.22000 0.22000 0.22000 0.22003 0.22237 0.22959 0.23462 0.23472 0.24301 0.24996 0.24996 0.24998 0.24998 0.31612 0.31658 0.31685 0.32118 0.32502 0.32502 0.32502 0.32885 0.34966 0.34966 0.34966 0.34978 0.35018 0.35018 0.35018 0.35058 0.35095 0.35096 0.35096 0.35112 0.35116 0.35124 0.41555 0.41611 0.41629 0.41630 0.41631 0.41695 0.45141 0.45264 0.45276 0.45279 0.45511 0.45597 0.45914 0.45914 0.46065 0.46088 0.46649 0.48704 RFO step: Lambda=-5.70169769D-08. 1 2 0.00065365 0.00000011 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.89261 2.67848 2.67847 2.89261 2.67848 2.67847 2.89349 2.09043 2.09043 2.89350 2.09043 2.09043 2.66762 2.07348 2.07348 2.66762 2.07348 2.07348 2.68018 2.68018 2.68018 2.68018 2.67032 2.07366 2.67033 2.07366 2.67032 2.07366 2.67032 2.07366 2.67228 2.07131 2.67228 2.07131 2.67228 2.07131 2.67229 2.07131 2.07079 2.07079 2.11177 2.11177 2.05956 2.11177 2.11178 2.05956 1.97604 1.90420 1.90420 1.90455 1.90454 1.86721 1.97604 1.90419 1.90421 1.90455 1.90453 1.86721 2.11181 2.08429 2.08707 2.11181 2.08429 2.08707 2.11181 2.08429 2.08707 2.11181 2.08429 2.08707 2.10792 2.10792 2.06721 2.10792 2.10792 2.06721 2.11008 2.08477 2.08833 2.11007 2.08478 2.08833 2.11007 2.08478 2.08833 2.11007 2.08478 2.08833 2.09678 2.09225 2.09415 2.09678 2.09225 2.09415 2.09679 2.09225 2.09415 2.09678 2.09225 2.09415 2.08543 2.09887 2.09887 2.08543 2.09887 2.09887 1.56395 -0.56050 -2.59478 -1.56392 2.59481 0.56053 -3.12422 0.02461 0.00405 -3.13031 3.12422 -0.02461 -0.00405 3.13030 -1.56361 2.59512 0.56083 1.56427 -0.56019 -2.59447 3.12422 -0.02460 -0.00405 3.13031 -3.12423 0.02462 0.00405 -3.13029 1.56180 -1.56177 -2.59713 0.56249 -0.56246 2.59716 1.56206 -1.56150 -2.59687 0.56275 -0.56220 2.59742 0.00000 -3.13435 3.13435 -0.00001 0.00000 3.13433 -3.13434 -0.00001 -3.11934 0.02485 0.00464 -3.13436 3.11934 -0.02485 -0.00464 3.13436 -3.11933 0.02486 0.00464 -3.13435 3.11934 -0.02484 -0.00464 3.13437 -0.00127 -3.13970 3.13773 -0.00071 -0.00127 -3.13970 3.13771 -0.00072 0.00127 3.13970 -3.13772 0.00071 0.00127 3.13970 -3.13774 0.00070 -0.00220 -3.14041 3.13623 -0.00198 -0.00219 -3.14041 3.13623 -0.00198 0.00220 3.14041 -3.13624 0.00198 0.00220 3.14041 -3.13624 0.00197 0.00001 0.00004 0.00004 0.00002 0.00004 0.00004 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 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0.00003 0.00022 0.00022 0.00017 0.00029 0.00004 -0.00003 0.00010 -0.00015 0.00003 0.00004 0.00022 0.00022 -0.00003 -0.00003 -0.00022 -0.00022 -0.00007 0.00010 -0.00021 -0.00004 0.00006 0.00023 -0.00002 0.00015 -0.00016 0.00001 0.00011 0.00028 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00015 -0.00015 -0.00001 -0.00002 0.00015 0.00015 0.00001 0.00002 -0.00015 -0.00015 -0.00001 -0.00002 0.00015 0.00015 0.00008 0.00014 0.00008 0.00014 0.00008 0.00014 0.00007 0.00014 -0.00008 -0.00014 -0.00008 -0.00014 -0.00008 -0.00014 -0.00008 -0.00014 0.00000 -0.00003 -0.00007 -0.00009 0.00000 -0.00003 -0.00007 -0.00009 0.00000 0.00003 0.00006 0.00009 0.00000 0.00003 0.00007 0.00009 0.00005 0.00007 0.00007 0.00005 0.00007 0.00007 0.00010 -0.00006 -0.00006 0.00009 -0.00006 -0.00006 -0.00007 0.00001 0.00001 -0.00007 0.00001 0.00001 0.00006 0.00006 0.00006 0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00030 0.00002 0.00002 0.00004 0.00004 0.00020 -0.00030 0.00002 0.00002 0.00005 0.00004 0.00020 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00019 0.00015 0.00029 0.00002 -0.00002 -0.00001 -0.00022 -0.00021 0.00002 0.00001 0.00022 0.00021 0.00018 0.00031 0.00004 -0.00004 0.00009 -0.00017 0.00002 0.00001 0.00022 0.00021 -0.00002 0.00000 -0.00022 -0.00021 -0.00009 0.00011 -0.00023 -0.00003 0.00006 0.00026 -0.00004 0.00016 -0.00018 0.00001 0.00011 0.00031 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00005 -0.00017 -0.00015 -0.00003 -0.00005 0.00017 0.00015 0.00003 0.00005 -0.00016 -0.00014 -0.00003 -0.00005 0.00017 0.00015 0.00009 0.00015 0.00007 0.00013 0.00009 0.00015 0.00007 0.00013 -0.00009 -0.00015 -0.00007 -0.00014 -0.00009 -0.00015 -0.00007 -0.00014 -0.00001 -0.00002 -0.00008 -0.00008 -0.00001 -0.00002 -0.00008 -0.00008 0.00001 0.00002 0.00008 0.00008 0.00001 0.00002 0.00008 0.00008 2.89266 2.67855 2.67855 2.89266 2.67855 2.67855 2.89359 2.09036 2.09036 2.89359 2.09036 2.09036 2.66755 2.07349 2.07349 2.66755 2.07349 2.07349 2.68024 2.68024 2.68024 2.68024 2.67030 2.07367 2.67031 2.07367 2.67030 2.07367 2.67030 2.07367 2.67233 2.07130 2.67232 2.07130 2.67233 2.07130 2.67233 2.07130 2.07076 2.07076 2.11177 2.11178 2.05955 2.11177 2.11178 2.05955 1.97574 1.90422 1.90422 1.90459 1.90458 1.86741 1.97574 1.90421 1.90423 1.90460 1.90457 1.86741 2.11181 2.08435 2.08700 2.11181 2.08435 2.08700 2.11181 2.08435 2.08700 2.11181 2.08435 2.08700 2.10793 2.10794 2.06718 2.10794 2.10793 2.06718 2.11009 2.08481 2.08828 2.11009 2.08481 2.08828 2.11009 2.08482 2.08828 2.11009 2.08481 2.08828 2.09678 2.09221 2.09419 2.09678 2.09221 2.09419 2.09679 2.09220 2.09419 2.09679 2.09220 2.09419 2.08543 2.09887 2.09887 2.08543 2.09887 2.09887 1.56390 -0.56043 -2.59498 -1.56376 2.59510 0.56055 -3.12424 0.02460 0.00383 -3.13052 3.12424 -0.02461 -0.00383 3.13051 -1.56343 2.59543 0.56088 1.56423 -0.56010 -2.59465 3.12424 -0.02459 -0.00383 3.13053 -3.12424 0.02461 0.00383 -3.13050 1.56171 -1.56166 -2.59736 0.56246 -0.56240 2.59742 1.56202 -1.56134 -2.59705 0.56277 -0.56209 2.59773 0.00000 -3.13434 3.13434 -0.00001 0.00000 3.13432 -3.13433 -0.00001 -3.11931 0.02490 0.00448 -3.13450 3.11931 -0.02490 -0.00448 3.13450 -3.11930 0.02491 0.00448 -3.13449 3.11931 -0.02488 -0.00447 3.13452 -0.00118 -3.13955 3.13780 -0.00057 -0.00118 -3.13955 3.13778 -0.00058 0.00118 3.13955 -3.13780 0.00057 0.00117 3.13955 -3.13781 0.00056 -0.00221 -3.14043 3.13616 -0.00206 -0.00221 -3.14043 3.13616 -0.00206 0.00221 3.14043 -3.13616 0.00206 0.00221 3.14043 -3.13616 0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.003071 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.717054e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 5 7 4 6 8 9 21 22 10 23 24 6 25 26 8 27 28 11 13 12 14 15 29 16 30 17 31 18 32 19 33 20 34 19 35 20 36 37 38 1.5307 1.4174 1.4174 1.5307 1.4174 1.4174 1.5312 1.1062 1.1062 1.5312 1.1062 1.1062 1.4116 1.0972 1.0972 1.4116 1.0972 1.0972 1.4183 1.4183 1.4183 1.4183 1.4131 1.0973 1.4131 1.0973 1.4131 1.0973 1.4131 1.0973 1.4141 1.0961 1.4141 1.0961 1.4141 1.0961 1.4141 1.0961 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 1 9 9 21 2 2 2 10 10 23 1 1 6 2 2 5 1 1 8 2 2 7 3 3 11 4 4 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 5 7 7 6 8 8 9 21 22 21 22 22 10 23 24 23 24 24 6 25 25 5 26 26 8 27 27 7 28 28 11 13 13 12 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 120.9955 120.9957 118.0044 120.9953 120.9958 118.0043 113.2188 109.1024 109.1025 109.1224 109.1221 106.9832 113.2189 109.1022 109.103 109.1226 109.1216 106.9832 120.9977 119.421 119.5801 120.9976 119.421 119.5801 120.9976 119.421 119.5801 120.9977 119.4209 119.5802 120.7747 120.7751 118.4423 120.775 120.7748 118.4424 120.8984 119.4487 119.6527 120.8983 119.4489 119.6526 120.8983 119.4489 119.6527 120.8983 119.4489 119.6527 120.1368 119.877 119.9859 120.1369 119.877 119.9858 120.137 119.8771 119.9857 120.1369 119.877 119.9859 119.4865 120.2566 120.2565 119.4865 120.2566 120.2566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 21 21 22 22 2 2 23 23 24 24 1 1 25 25 1 1 27 27 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 21 22 9 21 22 6 25 6 25 8 27 8 27 10 23 24 10 23 24 5 26 5 26 7 28 7 28 11 13 11 13 11 13 12 14 12 14 12 14 2 26 2 26 2 28 2 28 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 89.6079 -32.1144 -148.6702 -89.6059 148.6718 32.116 -179.0047 1.4099 0.232 -179.3533 179.0046 -1.4102 -0.2321 179.3531 -89.5882 148.6895 32.1335 89.6259 -32.0965 -148.6525 179.0048 -1.4093 -0.2322 179.3537 -179.0049 1.4104 0.232 -179.3526 89.4845 -89.4827 -148.8044 32.2284 -32.2264 148.8065 89.4994 -89.4676 -148.7897 32.2433 -32.2118 148.8211 0.0002 -179.5851 179.5848 -0.0004 0.0001 179.5841 -179.5844 -0.0004 -178.7248 1.4237 0.266 -179.5855 178.7248 -1.4238 -0.266 179.5854 -178.7247 1.4244 0.266 -179.5849 178.7248 -1.4232 -0.2658 179.5862 -0.0727 -179.8917 179.7785 -0.0405 -0.0729 -179.8918 179.7778 -0.0411 0.0728 179.8918 -179.7783 0.0407 0.0726 179.8918 -179.7792 0.0401 -0.1258 -179.9322 179.693 -0.1133 -0.1257 -179.9321 179.693 -0.1134 0.1258 179.9321 -179.693 0.1133 0.1258 179.9322 -179.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 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0.000000 2.462236 1.417388 3.867994 2.566441 2.810215 2.429933 1.411645 0.000000 2.556478 5.188220 1.531171 6.667359 3.411300 4.653673 3.411283 4.653661 0.000000 5.188223 2.556479 6.667364 1.531174 4.653546 3.411127 4.653795 3.411462 7.097904 0.000000 3.407998 5.790006 2.564827 7.200258 4.479796 5.553311 3.761187 4.991716 1.418290 7.494604 0.000000 5.790235 3.408134 7.200506 2.564832 4.991775 3.761156 5.553655 4.480125 7.494883 1.418290 8.010163 0.000000 3.407987 5.789980 2.564833 7.200226 3.761193 4.991709 4.479760 5.553273 1.418291 7.494406 2.437045 7.630161 0.000000 5.789758 3.407853 7.199987 2.564830 5.552935 4.479434 4.991657 3.761229 7.494128 1.418290 7.629573 2.437045 8.009082 0.000000 4.650298 6.817552 3.867812 8.142954 5.553530 6.561986 4.990506 6.092874 2.463059 8.215914 1.413075 8.602215 2.819641 8.247897 0.000000 6.817748 4.650398 8.143175 3.867816 6.092843 4.990384 6.562355 5.553886 8.216170 2.463058 8.602181 1.413076 8.248480 2.819640 8.993915 0.000000 4.650288 6.817528 3.867814 8.142924 4.990524 6.092879 5.553486 6.561940 2.463057 8.215731 2.819638 8.248655 1.413074 8.601000 2.442953 8.655399 0.000000 6.817343 4.650191 8.142716 3.867813 6.561581 5.553136 6.092921 4.990651 8.215481 2.463057 8.248078 2.819639 8.601038 1.413074 8.654813 2.442953 8.992621 0.000000 5.166056 7.281417 4.382376 8.579320 5.771945 6.801432 5.771911 6.801402 2.851376 8.556573 2.450101 8.716347 2.450103 8.715286 1.414112 9.020667 1.414112 9.019641 0.000000 7.281424 5.166058 8.579328 4.382378 6.801180 5.771647 6.801667 5.772216 8.556578 2.851376 8.716042 2.450102 8.715600 2.450103 9.020371 1.414111 9.019941 1.414113 9.169557 0.000000 2.162181 4.882293 1.106207 6.388409 2.701048 4.088456 3.408341 4.586569 2.162848 7.213943 3.408317 7.628807 2.698700 7.907318 4.588807 8.629558 4.088152 8.877317 4.864470 9.211325 0.000000 2.162181 4.882297 1.106207 6.388414 3.408336 4.586565 2.701058 4.088466 2.162843 7.214068 2.698677 7.907912 3.408324 7.628538 4.088133 8.877937 4.588806 8.629414 4.864460 9.211602 1.778271 0.000000 4.882288 2.162176 6.388405 1.106207 4.586605 3.408395 4.088405 2.700970 7.213935 2.162852 7.628564 3.408272 7.907539 2.698763 8.629341 4.588775 8.877510 4.088195 9.211315 4.864474 6.905867 6.672943 0.000000 4.882301 2.162186 6.388421 1.106207 4.088517 2.701137 4.586528 3.408281 7.214068 2.162839 7.907684 2.698612 7.628774 3.408367 8.877733 4.088089 8.629620 4.588837 9.211598 4.864455 6.672953 6.905792 1.778271 0.000000 2.177347 3.450386 2.767826 4.739439 1.097239 2.173907 3.427207 3.907389 3.479271 5.460031 4.752497 5.572156 3.466045 6.451073 5.730025 6.620131 4.715377 7.376935 5.719182 7.455214 2.502480 3.738597 5.534107 4.786622 0.000000 3.450387 2.177347 4.739443 2.767821 2.173908 1.097239 3.907391 3.427207 5.460223 3.478962 6.451530 3.465745 5.572188 4.752045 7.377470 4.714943 6.620307 5.729472 7.455624 5.718636 4.786534 5.534043 3.738701 2.502643 2.494924 0.000000 2.177345 3.450388 2.767828 4.739448 3.427208 3.907391 1.097239 2.173910 3.479244 5.460410 3.466015 6.451952 4.752456 5.572232 4.715331 7.377964 5.729969 6.620483 5.719125 7.456009 3.738608 2.502497 4.786457 5.533984 4.338314 5.004561 0.000000 3.450387 2.177345 4.739447 2.767829 3.907389 3.427207 2.173911 1.097239 5.460211 3.479555 5.572193 4.752908 6.451489 3.466317 6.620296 5.730524 7.377419 4.715769 7.455587 5.719674 5.534049 4.786547 2.502333 3.738502 5.004560 4.338313 2.494929 0.000000 3.473632 5.732893 2.764913 7.114587 4.748682 5.724956 3.463967 4.714257 2.178537 7.494090 1.097335 8.189097 3.433046 7.514512 2.176059 8.834385 3.916955 8.211412 3.441632 8.847045 3.737023 2.498811 7.387642 7.893075 5.204380 6.719923 2.872000 5.130326 0.000000 5.733311 3.473875 7.115039 2.764924 4.714550 3.464150 5.725412 4.749070 7.494596 2.178538 8.189335 1.097335 7.515337 3.433047 8.834665 2.176059 8.212229 3.916956 8.847593 3.441632 7.388093 7.893490 3.736948 2.498693 5.130552 2.871943 6.720428 5.204769 8.445879 0.000000 3.473617 5.732851 2.764925 7.114533 3.463956 4.714227 4.748647 5.724911 2.178539 7.493741 3.433047 7.514804 1.097335 8.187929 3.916958 8.211424 2.176058 8.833064 3.441633 8.846271 2.498849 3.737043 7.892996 7.387844 2.872012 5.130294 5.204348 6.719877 4.342005 7.243903 0.000000 5.732438 3.473374 7.114087 2.764918 5.724458 4.748262 4.713939 3.463777 7.493232 2.178538 7.513975 3.433046 8.187688 1.097335 8.210596 3.916956 8.832775 2.176057 8.845710 3.441632 7.892586 7.387398 2.498968 3.737118 6.719376 5.203958 5.130072 2.872071 7.242832 4.342006 8.444281 0.000000 5.457386 7.469404 4.741203 8.730027 6.450420 7.375213 5.571978 6.620634 3.452507 8.729876 2.177449 9.189778 3.915712 8.593162 1.096088 9.498732 3.437818 8.921360 2.179553 9.370666 5.538006 4.789673 9.131126 9.545204 6.723574 8.234319 5.133353 6.996355 2.501980 9.526564 5.013028 8.476574 0.000000 7.469721 5.457537 8.730391 4.741209 6.620706 5.571930 7.375683 6.450838 8.730305 3.452507 9.189925 2.177450 8.593940 3.915710 9.498930 1.096088 8.922165 3.437818 9.371176 2.179552 9.131486 9.545542 5.537957 4.789609 6.996289 5.133008 8.234921 6.724110 9.526456 2.501979 8.477598 5.013027 10.047224 0.000000 5.457373 7.469367 4.741208 8.729979 5.571990 6.620629 6.450371 7.375156 3.452506 8.729572 3.915708 8.593781 2.177448 9.188388 3.437817 8.921719 1.096088 9.497166 2.179552 9.369930 4.789699 5.538011 9.544983 9.131444 5.133399 6.996355 6.723514 8.234255 5.013025 8.478152 2.501978 9.524548 4.346043 9.057889 0.000000 7.469061 5.457222 8.729627 4.741204 7.374695 6.449957 6.620566 5.572043 8.729149 3.452505 8.593008 3.915710 9.188246 2.177447 8.920914 3.437817 9.496969 1.096088 9.369416 2.179554 9.544655 9.131094 4.789761 5.538058 8.233661 6.722980 6.996431 5.133746 8.477137 5.013027 9.524664 2.501977 9.056842 4.346043 10.044959 0.000000 6.225743 8.208519 5.478173 9.441345 6.780426 7.748779 6.780390 7.748747 3.947189 9.291011 3.444173 9.376431 3.444174 9.375298 2.182229 9.541254 2.182229 9.540140 1.095812 9.622420 5.940041 5.940031 10.089002 10.089322 6.704799 8.355860 6.704738 8.355818 4.347223 9.545147 4.347222 9.543143 2.514076 9.829114 2.514072 9.827186 0.000000 8.208527 6.225744 9.441354 5.478175 7.748503 6.780109 7.749037 6.780715 9.291018 3.947189 9.376125 3.444174 9.375616 3.444174 9.540951 2.182228 9.540449 2.182230 9.622422 1.095812 10.089012 10.089327 5.940045 5.940026 8.355404 6.704217 8.356290 6.705324 9.544597 4.347223 9.543709 4.347223 9.828587 2.514074 9.827720 2.514075 9.966696 0.000000 0.5514661 0.1579540 0.1416383 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10612 LenP2D= 33864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.537099189840 -771.664261586125 -0.127162396285 -771.853755731280 -0.189494145154 -771.854420693454 -0.000664962175 -771.854650617767 -0.000229924313 -771.854680493205 -0.000029875438 -771.855009448152 -0.000328954947 -771.855010371148 -0.000000922996 -771.855010289642 0.000000081506 -771.855010551421 -0.000000261779 -771.855010572918 -0.000000021496 -771.855010573238 -0.000000000320 -771.855010573327 -0.000000000089 -771.855010573338 -0.000000000011 -771.855010573 14 7.685270155476e+02 -4.459632209951e+03 1.585118001007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.37851557e-05 6.21289091e-02 -1.61552725e-06 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 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 1 -0.006613381 0.006648279 0.000001159 0.006594609 0.006651994 0.000004239 -0.009454724 0.013660769 -0.000001665 0.009486030 0.013634087 -0.000000599 -0.001229306 -0.001252191 -0.003858574 0.001234349 -0.001257863 -0.003880775 -0.001233606 -0.001251081 0.003857299 0.001236241 -0.001256431 0.003879565 -0.003691044 0.008997279 -0.000005604 0.003682283 0.009014903 -0.000001868 0.000753684 0.000346615 0.002792886 -0.000744151 0.000328312 -0.002765385 0.000756745 0.000352924 -0.002788840 -0.000744643 0.000325938 0.002766206 -0.001224383 -0.005098911 0.009583097 0.001216298 -0.005081502 -0.009580913 -0.001225606 -0.005109120 -0.009577099 0.001211848 -0.005079774 0.009582169 -0.003530662 -0.009139322 -0.000003433 0.003533529 -0.009147910 -0.000001201 0.002365530 -0.003459391 -0.000047509 0.002365972 -0.003459392 0.000047909 -0.002367722 -0.003457925 0.000048140 -0.002365638 -0.003459516 -0.000048228 -0.003664701 0.000971245 -0.004505366 0.003661260 0.000971648 -0.004505371 -0.003665475 0.000973162 0.004504488 0.003661629 0.000974025 0.004505274 0.000506709 0.003638884 0.004973389 -0.000507387 0.003644159 -0.004973046 0.000506939 0.003636365 -0.004974952 -0.000510013 0.003643642 0.004973242 -0.001170640 -0.002576089 0.004353260 0.001171255 -0.002578171 -0.004353060 -0.001169535 -0.002576535 -0.004353045 0.001169636 -0.002578593 0.004353092 -0.002224343 -0.005299211 0.000000955 0.002222414 -0.005295302 0.000000164 0.013660769 0.004420425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.862723882975 -771.862733643540 -0.000009760565 -771.862733584889 0.000000058651 -771.862733745983 -0.000000161094 -771.862733752026 -0.000000006043 -771.862733753351 -0.000000001325 -771.862733753472 -0.000000000121 -771.862733753474 -0.000000000002 -771.862733753 8 7.676051025382e+02 -4.415727345470e+03 1.563702828692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.17443 0.81400 0.75687 0.39313 0.89114 0.76301 0.91627 -0.16823 0.20979 -0.25101 1.17443 0.81400 0.75687 0.39313 0.89114 0.76301 0.91627 -0.16824 0.20979 -0.25102 1.17422 0.81413 0.71686 0.77134 0.87060 0.87901 0.94471 0.11416 0.14147 0.31239 1.17422 0.81413 0.71686 0.77134 0.87060 0.87901 0.94471 0.11417 0.14146 0.31239 1.17439 0.81402 0.75135 0.55241 0.92195 0.76414 0.92602 0.09049 0.25205 0.14397 1.17439 0.81402 0.75135 0.55242 0.92196 0.76414 0.92602 0.09052 0.25204 0.14393 1.17439 0.81402 0.75135 0.55241 0.92195 0.76415 0.92601 0.09053 0.25205 0.14393 1.17439 0.81402 0.75135 0.55241 0.92195 0.76415 0.92601 0.09051 0.25206 0.14397 1.17444 0.81400 0.75904 0.37933 0.77453 0.87453 0.91683 0.17432 -0.12997 -0.23554 1.17444 0.81400 0.75904 0.37933 0.77452 0.87454 0.91683 0.17435 -0.13000 -0.23554 1.17440 0.81406 0.75265 0.54729 0.78540 0.90005 0.92510 0.22316 0.09746 0.16213 1.17440 0.81406 0.75265 0.54728 0.78538 0.90007 0.92510 0.22318 0.09744 0.16215 1.17440 0.81406 0.75265 0.54729 0.78540 0.90004 0.92511 0.22317 0.09738 0.16220 1.17440 0.81406 0.75265 0.54729 0.78538 0.90006 0.92511 0.22319 0.09736 0.16217 1.17442 0.81415 0.75601 0.51835 0.77452 0.89623 0.93135 0.21873 0.05341 0.09122 1.17442 0.81415 0.75601 0.51835 0.77451 0.89625 0.93134 0.21877 0.05340 0.09120 1.17442 0.81415 0.75601 0.51835 0.77452 0.89624 0.93134 0.21872 0.05350 0.09115 1.17442 0.81415 0.75601 0.51835 0.77450 0.89626 0.93134 0.21872 0.05347 0.09117 1.17442 0.81418 0.75482 0.53347 0.78195 0.91256 0.90869 0.23461 0.15723 -0.03001 1.17442 0.81418 0.75482 0.53347 0.78194 0.91258 0.90869 0.23462 0.15722 -0.03001 0.51232 0.27311 0.51232 0.27311 0.51232 0.27311 0.51231 0.27311 0.51669 0.26331 0.51669 0.26331 0.51669 0.26331 0.51669 0.26331 0.51662 0.26238 0.51662 0.26238 0.51662 0.26238 0.51662 0.26238 0.51633 0.26091 0.51633 0.26091 0.51633 0.26091 0.51633 0.26091 0.51607 0.25712 0.51607 0.25712 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 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 H 0.500611 0.500614 -0.738892 -0.738892 -0.390803 -0.390773 -0.390802 -0.390833 0.498499 0.498497 -0.381695 -0.381714 -0.381692 -0.381672 -0.228392 -0.228393 -0.228390 -0.228389 -0.241928 -0.241928 0.214572 0.214572 0.214572 0.214572 0.220005 0.220004 0.220005 0.220005 0.221003 0.221003 0.221004 0.221005 0.222756 0.222756 0.222756 0.222756 0.226810 0.226810 0.00000 4.37288796e-06 5.63296233e-02 -5.45859804e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1432 0.0000 0.1432 -119.3474 -113.5531 -102.5405 0.0003 -0.0045 0.0011 -7.5337 -1.7394 9.2731 0.0003 -0.0045 0.0011 0.1990 -42.0815 0.0027 0.0656 -27.4256 -0.0137 0.0585 -1.0964 0.0103 -0.0020 -8788.2986 -1891.1777 -821.6426 0.3413 -0.1418 0.1807 0.0379 0.0653 0.0309 -1425.9350 -1342.2797 -431.7675 0.0167 0.0373 0.0602 0 -771.8627338 5.575E-9 1.912E-5 -5.60113,-1.2932192,6.8943492,0.0002115,-0.0033601,0.0008406 C01 [X(C20H18)] 0.0000044 0.0563296 -0.0000055 @ -0.000015435 -0.000014674 0.000000193 0.000014441 -0.000014514 0.000000653 -0.000051568 0.000095758 -0.000000124 0.000052979 0.000094733 -0.000000072 0.000038480 -0.000003571 -0.000024703 -0.000038072 -0.000004437 -0.000024767 0.000038020 -0.000004328 0.000024596 -0.000038056 -0.000003588 0.000024525 0.000010987 -0.000003598 0.000000133 -0.000011591 -0.000002442 -0.000000591 -0.000001713 -0.000017557 0.000019593 0.000002122 -0.000017401 -0.000019458 -0.000001487 -0.000016940 -0.000019418 0.000001520 -0.000018134 0.000019772 0.000005863 0.000008001 0.000018116 -0.000005797 0.000007726 -0.000017913 0.000005706 0.000007547 -0.000017717 -0.000006024 0.000008375 0.000017979 -0.000007136 -0.000024249 -0.000000326 0.000007179 -0.000024311 -0.000000281 0.000011188 -0.000013712 0.000009660 0.000011025 -0.000013265 -0.000009837 -0.000011163 -0.000013432 -0.000009727 -0.000011422 -0.000013223 0.000009758 0.000006874 -0.000003039 -0.000008456 -0.000007010 -0.000003157 -0.000008459 0.000007030 -0.000003085 0.000008517 -0.000006970 -0.000003003 0.000008522 0.000001864 -0.000007304 0.000004601 -0.000001858 -0.000007152 -0.000004617 0.000001936 -0.000007418 -0.000004614 -0.000001996 -0.000007326 0.000004540 -0.000003041 0.000007147 0.000003594 0.000003055 0.000007177 -0.000003614 -0.000003023 0.000007247 -0.000003664 0.000003081 0.000007131 0.000003580 0.000004433 0.000006999 0.000000023 -0.000004421 0.000007018 0.000000002 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,7,6,8,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2s7;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s3;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236047 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,7,6,8,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2s7;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s3;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3135.inp" -scrdir="/scratch/" chk=000236047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236047 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 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 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000019 0.004384 0.001261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.178209e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.5566778120 236 552 236 69 69 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 38 38 38 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 0 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,7,6,8,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2s7;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s3;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871560 0.000000 1.530705 4.402155 0.000000 4.402152 1.530702 5.932628 0.000000 1.417389 2.462236 2.566441 3.867988 0.000000 2.462236 1.417390 3.867992 2.566436 1.411641 0.000000 1.417387 2.462238 2.566440 3.867995 2.429934 2.810217 0.000000 2.462235 1.417387 3.867994 2.566441 2.810214 2.429933 1.411645 0.000000 2.556478 5.188220 1.531172 6.667359 3.411301 4.653672 3.411283 4.653660 0.000000 5.188222 2.556478 6.667364 1.531173 4.653545 3.411127 4.653795 3.411462 7.097904 0.000000 3.407998 5.790005 2.564827 7.200257 4.479796 5.553310 3.761186 4.991715 1.418289 7.494603 0.000000 5.790234 3.408134 7.200507 2.564833 4.991775 3.761157 5.553656 4.480125 7.494883 1.418289 8.010162 0.000000 3.407987 5.789980 2.564833 7.200226 3.761194 4.991709 4.479760 5.553272 1.418291 7.494406 2.437045 7.630161 0.000000 5.789757 3.407852 7.199987 2.564830 5.552934 4.479434 4.991657 3.761228 7.494128 1.418291 7.629572 2.437045 8.009082 0.000000 4.650298 6.817552 3.867812 8.142953 5.553530 6.561985 4.990506 6.092874 2.463059 8.215913 1.413075 8.602215 2.819641 8.247897 0.000000 6.817748 4.650398 8.143176 3.867817 6.092843 4.990385 6.562356 5.553886 8.216170 2.463059 8.602181 1.413075 8.248480 2.819641 8.993915 0.000000 4.650288 6.817528 3.867814 8.142924 4.990524 6.092879 5.553486 6.561940 2.463057 8.215731 2.819638 8.248655 1.413074 8.600999 2.442953 8.655399 0.000000 6.817343 4.650191 8.142717 3.867813 6.561581 5.553136 6.092921 4.990652 8.215482 2.463057 8.248079 2.819638 8.601039 1.413074 8.654813 2.442953 8.992622 0.000000 5.166056 7.281417 4.382376 8.579319 5.771946 6.801431 5.771910 6.801402 2.851376 8.556573 2.450101 8.716347 2.450103 8.715286 1.414111 9.020667 1.414113 9.019642 0.000000 7.281424 5.166058 8.579328 4.382378 6.801179 5.771647 6.801667 5.772216 8.556578 2.851376 8.716042 2.450102 8.715600 2.450103 9.020371 1.414111 9.019941 1.414112 9.169557 0.000000 2.162181 4.882293 1.106206 6.388409 2.701049 4.088455 3.408340 4.586568 2.162848 7.213942 3.408316 7.628807 2.698700 7.907318 4.588807 8.629558 4.088152 8.877317 4.864470 9.211325 0.000000 2.162182 4.882297 1.106207 6.388414 3.408337 4.586565 2.701058 4.088466 2.162843 7.214068 2.698677 7.907912 3.408324 7.628538 4.088133 8.877938 4.588806 8.629415 4.864459 9.211602 1.778271 0.000000 4.882287 2.162176 6.388406 1.106207 4.586605 3.408396 4.088405 2.700970 7.213935 2.162851 7.628564 3.408272 7.907539 2.698763 8.629341 4.588775 8.877510 4.088195 9.211315 4.864474 6.905867 6.672943 0.000000 4.882300 2.162186 6.388421 1.106207 4.088517 2.701137 4.586528 3.408281 7.214068 2.162839 7.907684 2.698613 7.628775 3.408367 8.877733 4.088090 8.629620 4.588837 9.211598 4.864455 6.672953 6.905792 1.778271 0.000000 2.177347 3.450387 2.767826 4.739440 1.097240 2.173907 3.427208 3.907389 3.479271 5.460031 4.752497 5.572157 3.466045 6.451073 5.730025 6.620132 4.715377 7.376936 5.719182 7.455215 2.502480 3.738597 5.534107 4.786623 0.000000 3.450386 2.177347 4.739444 2.767821 2.173907 1.097239 3.907391 3.427207 5.460224 3.478962 6.451530 3.465746 5.572189 4.752045 7.377471 4.714943 6.620307 5.729472 7.455624 5.718636 4.786534 5.534044 3.738701 2.502643 2.494925 0.000000 2.177345 3.450387 2.767828 4.739447 3.427207 3.907390 1.097238 2.173910 3.479244 5.460410 3.466015 6.451952 4.752456 5.572231 4.715331 7.377964 5.729969 6.620483 5.719124 7.456009 3.738607 2.502497 4.786457 5.533984 4.338314 5.004561 0.000000 3.450386 2.177344 4.739447 2.767829 3.907388 3.427206 2.173911 1.097240 5.460210 3.479555 5.572193 4.752908 6.451489 3.466316 6.620296 5.730524 7.377418 4.715769 7.455586 5.719674 5.534048 4.786547 2.502333 3.738502 5.004560 4.338313 2.494929 0.000000 3.473632 5.732893 2.764914 7.114586 4.748683 5.724956 3.463967 4.714256 2.178537 7.494089 1.097336 8.189097 3.433047 7.514511 2.176060 8.834385 3.916955 8.211412 3.441632 8.847045 3.737023 2.498811 7.387641 7.893075 5.204380 6.719924 2.872000 5.130325 0.000000 5.733310 3.473875 7.115040 2.764923 4.714550 3.464150 5.725413 4.749069 7.494596 2.178538 8.189334 1.097335 7.515337 3.433047 8.834665 2.176059 8.212230 3.916955 8.847593 3.441632 7.388093 7.893490 3.736948 2.498693 5.130553 2.871943 6.720428 5.204769 8.445879 0.000000 3.473617 5.732851 2.764926 7.114533 3.463957 4.714227 4.748647 5.724910 2.178539 7.493741 3.433046 7.514805 1.097334 8.187929 3.916957 8.211424 2.176057 8.833065 3.441632 8.846271 2.498849 3.737043 7.892996 7.387845 2.872012 5.130295 5.204347 6.719877 4.342005 7.243903 0.000000 5.732438 3.473374 7.114088 2.764918 5.724459 4.748263 4.713940 3.463778 7.493233 2.178539 7.513976 3.433046 8.187689 1.097334 8.210597 3.916957 8.832776 2.176058 8.845710 3.441632 7.892586 7.387399 2.498968 3.737118 6.719377 5.203958 5.130072 2.872071 7.242832 4.342005 8.444282 0.000000 5.457386 7.469404 4.741203 8.730026 6.450420 7.375213 5.571977 6.620633 3.452507 8.729876 2.177449 9.189778 3.915712 8.593162 1.096089 9.498732 3.437819 8.921360 2.179553 9.370666 5.538006 4.789673 9.131126 9.545203 6.723575 8.234319 5.133353 6.996354 2.501980 9.526564 5.013028 8.476574 0.000000 7.469720 5.457537 8.730392 4.741208 6.620706 5.571930 7.375684 6.450837 8.730305 3.452506 9.189925 2.177449 8.593940 3.915711 9.498930 1.096087 8.922165 3.437817 9.371177 2.179552 9.131486 9.545542 5.537957 4.789609 6.996290 5.133008 8.234921 6.724109 9.526456 2.501979 8.477598 5.013027 10.047224 0.000000 5.457373 7.469367 4.741208 8.729979 5.571991 6.620628 6.450371 7.375156 3.452507 8.729572 3.915709 8.593780 2.177449 9.188388 3.437817 8.921719 1.096088 9.497167 2.179552 9.369930 4.789699 5.538011 9.544983 9.131444 5.133399 6.996356 6.723515 8.234254 5.013026 8.478152 2.501978 9.524549 4.346043 9.057889 0.000000 7.469061 5.457222 8.729628 4.741204 7.374695 6.449958 6.620566 5.572043 8.729149 3.452506 8.593008 3.915709 9.188247 2.177447 8.920913 3.437818 9.496969 1.096088 9.369416 2.179554 9.544655 9.131095 4.789761 5.538058 8.233661 6.722980 6.996431 5.133746 8.477136 5.013026 9.524664 2.501977 9.056841 4.346043 10.044959 0.000000 6.225743 8.208519 5.478173 9.441345 6.780427 7.748779 6.780390 7.748746 3.947189 9.291011 3.444174 9.376431 3.444174 9.375298 2.182229 9.541254 2.182229 9.540140 1.095813 9.622420 5.940041 5.940031 10.089002 10.089322 6.704799 8.355861 6.704738 8.355818 4.347224 9.545148 4.347221 9.543143 2.514076 9.829114 2.514072 9.827187 0.000000 8.208527 6.225744 9.441355 5.478174 7.748503 6.780110 7.749037 6.780715 9.291018 3.947189 9.376125 3.444174 9.375617 3.444174 9.540951 2.182229 9.540450 2.182229 9.622422 1.095813 10.089012 10.089328 5.940045 5.940026 8.355404 6.704218 8.356290 6.705324 9.544597 4.347223 9.543710 4.347222 9.828587 2.514074 9.827720 2.514075 9.966696 0.000000 C20H18 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 0 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,7,6,8,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2s7;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s3;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5514661 0.1579540 0.1416383 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= 12246 NPrTT= 62602 LenC2= 10612 LenP2D= 33864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.570278233685 -771.687670314253 -0.117392080567 -771.861202158101 -0.173531843848 -771.860603901417 0.000598256684 -771.862178107099 -0.001574205682 -771.862443969289 -0.000265862190 -771.862456509197 -0.000012539908 -771.862732839902 -0.000276330705 -771.862733691017 -0.000000851115 -771.862733627460 0.000000063557 -771.862733747411 -0.000000119951 -771.862733753151 -0.000000005739 -771.862733753491 -0.000000000341 -771.862733753601 -0.000000000110 -771.862733754 14 7.676051058849e+02 -4.415727353175e+03 1.563702835724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.51D+02 9.66D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.38D+01 1.50D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.62D-01 8.48D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.87D-05 1.06D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.18D-08 1.87D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.83D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.42D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.275 0.000 190.407 0.024 -0.003 204.169 313.628 0.000 351.190 0.063 -0.016 464.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3912.800S 2017-12-16T16:54:09.000+01:00 -9.91309 -9.91309 -9.91165 -9.91162 -9.90344 -9.90344 -9.90279 -9.90279 -9.90277 -9.90276 -9.90149 -9.90148 -9.90078 -9.90075 -9.90064 -9.90064 -9.90062 -9.90062 -9.90046 -9.90046 -0.78294 -0.77471 -0.76789 -0.72269 -0.69663 -0.67124 -0.66965 -0.66852 -0.66685 -0.62814 -0.59220 -0.55062 -0.54184 -0.53625 -0.53334 -0.52017 -0.50905 -0.45868 -0.45545 -0.43753 -0.42584 -0.40546 -0.40526 -0.40399 -0.40097 -0.39061 -0.37087 -0.37025 -0.37017 -0.36921 -0.36635 -0.36157 -0.34191 -0.32932 -0.32291 -0.31527 -0.31147 -0.30191 -0.29785 -0.29471 -0.29230 -0.28952 -0.28732 -0.22408 -0.22170 -0.21936 -0.21929 -0.21418 -0.20404 -0.04310 -0.04152 -0.03378 -0.03215 -0.02659 -0.01921 0.07622 0.07980 0.09205 0.09653 0.10347 0.10860 0.11220 0.12503 0.12504 0.13220 0.13397 0.13413 0.14053 0.14134 0.14272 0.15472 0.15750 0.15858 0.15984 0.15990 0.17310 0.18668 0.18875 0.19142 0.20706 0.20798 0.22459 0.23107 0.23215 0.23754 0.23994 0.25523 0.27163 0.27303 0.27671 0.28406 0.28705 0.29659 0.29879 0.30402 0.30407 0.31091 0.32447 0.33103 0.33111 0.33329 0.34958 0.35042 0.35144 0.35153 0.35579 0.35868 0.36828 0.37362 0.37474 0.38297 0.38725 0.39100 0.39259 0.39370 0.40308 0.40485 0.40777 0.40795 0.40878 0.42113 0.42622 0.42887 0.43138 0.43999 0.44203 0.46104 0.46246 0.48271 0.48615 0.48821 0.49212 0.50410 0.50942 0.52028 0.53298 0.53844 0.58374 0.58923 0.59706 0.59979 0.61809 0.62069 0.62934 0.63379 0.63830 0.64293 0.66318 0.67298 0.67783 0.68844 0.70302 0.70658 0.71579 0.74561 0.77275 0.78357 0.78677 0.83470 0.86422 0.88008 0.88285 0.89903 0.91627 0.91977 0.92449 0.94145 0.96090 0.96898 0.98807 1.00150 1.00646 1.02419 1.02577 1.03692 1.04105 1.06815 1.09284 1.09762 1.13164 1.13895 1.14847 1.14967 1.16585 1.17406 1.20703 1.23614 1.27441 1.31108 1.32248 1.33981 1.35678 1.37405 1.47474 1.48795 1.52541 22.26332 22.32615 22.39336 22.52623 22.54621 22.55633 22.55705 22.57867 22.58226 22.63070 22.65373 22.66765 22.67051 22.67583 22.67598 22.67871 22.72900 22.76838 22.78209 22.81087 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 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 H 0.500610 0.500613 -0.738892 -0.738892 -0.390802 -0.390773 -0.390803 -0.390833 0.498498 0.498497 -0.381695 -0.381714 -0.381692 -0.381673 -0.228392 -0.228393 -0.228390 -0.228389 -0.241927 -0.241927 0.214572 0.214572 0.214572 0.214572 0.220005 0.220005 0.220006 0.220005 0.221003 0.221003 0.221004 0.221005 0.222756 0.222757 0.222757 0.222756 0.226810 0.226810 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 C C C C C C C C C C C C C C C C C C C C 0.500610 0.500613 -0.309747 -0.309748 -0.170798 -0.170768 -0.170797 -0.170828 0.498498 0.498497 -0.160692 -0.160712 -0.160688 -0.160668 -0.005636 -0.005636 -0.005634 -0.005633 -0.015118 -0.015117 0.00000 -9.38342956e-07 -5.63282225e-02 -5.71606276e-06 2.12275497e+02 -7.14569508e-05 1.90407063e+02 2.37234122e-02 -3.16193903e-03 2.04168521e+02 -29.0794 -19.0953 -0.0008 -0.0006 -0.0004 4.4691 7.0098 7.4775 22.8608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.3353 -19.0517 22.8608 36.9280 45.5601 59.6847 126.4340 205.2317 205.9593 210.8525 283.2335 338.3890 350.8792 380.8608 397.9382 400.9959 405.1109 425.2535 474.7107 483.0693 529.4203 573.8018 617.0340 617.8313 617.8852 638.5985 699.4150 701.5223 703.6425 737.4008 753.1265 781.2153 798.0838 820.2176 827.8017 840.5223 849.2062 851.9754 863.7767 908.3264 917.3210 925.0794 926.5593 955.5315 966.5287 973.5299 974.7678 989.9546 990.0492 992.8316 992.8473 1012.3201 1026.0476 1026.2180 1070.9791 1079.1308 1112.5400 1152.1298 1156.5431 1171.9824 1171.9971 1185.5927 1186.2136 1190.7902 1192.4755 1199.4248 1212.9639 1213.9124 1292.4235 1294.0947 1315.4217 1324.0066 1326.5149 1378.3903 1382.6733 1384.6014 1410.5746 1439.9101 1440.4254 1470.5198 1471.4072 1481.7965 1482.7824 1502.8438 1585.1563 1594.2339 1594.4085 1611.0349 1612.4859 1622.2470 2992.1631 2992.5545 3048.4908 3048.6089 3108.2981 3110.0745 3114.8340 3115.0357 3115.1145 3115.6751 3130.8462 3131.2351 3131.3504 3137.8172 3142.8613 3142.9916 3161.6425 3161.7487 3.5945 3.7164 5.8958 3.6832 3.7961 5.3290 5.5672 4.8695 4.4711 4.6304 3.7534 5.7229 1.8307 1.8797 2.7734 2.8017 2.8295 4.2497 3.5238 3.1675 4.6830 4.6728 6.4019 6.2838 2.8568 6.3815 2.1722 3.1109 1.7065 1.9588 2.3250 2.2356 3.6961 2.9371 4.3859 1.2558 1.2509 1.2480 1.9324 1.7891 1.4543 1.6162 1.7647 1.4334 1.3930 1.3901 1.3828 6.0619 6.0625 1.3221 1.3221 3.0291 2.2284 2.2296 1.6092 1.5635 1.3768 1.0893 1.0948 1.0506 1.0501 1.1769 1.1361 2.0098 1.4831 2.6262 2.0379 3.1062 1.4670 1.4660 1.2886 1.2990 1.2539 8.0355 7.9517 6.3829 2.6845 2.1845 2.1660 1.1709 1.1773 2.1159 1.9886 2.4889 6.6967 6.0635 6.0006 6.2054 6.2015 6.4907 1.0594 1.0595 1.1027 1.1026 1.0867 1.0868 1.0855 1.0881 1.0855 1.0879 1.0960 1.0909 1.0909 1.0971 1.0959 1.0959 1.1015 1.1015 0.0017 0.0008 0.0018 0.0030 0.0046 0.0112 0.0524 0.1208 0.1117 0.1213 0.1774 0.3861 0.1328 0.1606 0.2588 0.2654 0.2736 0.4528 0.4679 0.4355 0.7734 0.9065 1.4361 1.4132 0.6426 1.5333 0.6261 0.9020 0.4978 0.6275 0.7770 0.8039 1.3871 1.1642 1.7707 0.5227 0.5315 0.5337 0.8495 0.8697 0.7210 0.8149 0.8926 0.7711 0.7667 0.7763 0.7741 3.5001 3.5012 0.7679 0.7678 1.8289 1.3822 1.3834 1.0875 1.0727 1.0040 0.8519 0.8628 0.8502 0.8498 0.9747 0.9418 1.6791 1.2425 2.2260 1.7666 2.6968 1.4437 1.4465 1.3137 1.3417 1.2999 8.9951 8.9567 7.2097 3.1470 2.6686 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