Gaussian 09 GINC-KIMIK2019 CBGUSER 000070566 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.27009999999984 0 1 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28843.inp" -scrdir="/scratch/" chk=000070566.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070566 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 28 14 14 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 1 1 1 1 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 4 5 6 7 8 9 10 12 11 13 20 21 22 23 24 25 26 27 28 29 30 31 14 32 15 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41 1.7389 1.7391 1.8919 1.8919 1.4736 1.4738 1.4736 1.4738 1.381 1.3809 1.3809 1.381 1.0965 1.0963 1.0961 1.0961 1.0967 1.0941 1.0965 1.096 1.0965 1.091 1.0969 1.0968 1.395 1.0859 1.3948 1.0863 1.3949 1.0865 1.3948 1.0865 1.3949 1.0861 1.3948 1.0861 1.3949 1.086 1.3948 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 2 2 2 3 3 4 1 1 6 1 1 8 1 1 10 1 1 11 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 14 5 5 15 4 4 16 5 5 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 6 7 7 8 9 9 10 12 12 11 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 108.2967 112.2272 112.2401 112.2141 112.2034 99.5626 121.8398 121.8486 107.3883 121.8295 121.8521 107.395 118.991 118.9828 122.0262 118.9918 118.9831 122.0251 111.1849 111.3991 111.5974 108.4904 106.0066 107.9381 111.3975 110.7471 112.8982 108.2116 107.4582 105.8512 111.0801 111.5747 111.4062 108.4007 105.9885 108.1662 114.4116 110.8191 110.6202 106.8782 105.6869 108.0977 118.9851 122.9755 117.9888 118.9859 122.7133 118.2926 118.9928 122.5546 118.4516 118.9849 122.5315 118.483 119.9967 120.0161 119.9846 120.0039 120.0163 119.9794 119.996 120.0243 119.9796 120.0026 120.0171 119.9803 120.0031 119.9966 120.0 119.9976 119.9981 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 4 4 32 32 5 5 33 33 4 4 34 34 5 5 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 2 2 2 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 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41 -64.423 78.6962 59.999 -156.8818 171.1597 -45.7211 -55.5688 87.5526 -179.9987 -36.8773 68.8703 -148.0083 -151.0841 28.9059 -28.8615 151.1285 90.0032 -90.0068 -28.9018 151.0949 -151.1261 28.8706 90.0013 -90.002 -160.2703 78.5853 -42.1389 52.02 -69.1244 170.1514 -82.3618 157.1491 38.6551 65.3444 -55.1446 -173.6386 -159.178 79.7437 -41.2616 53.1104 -67.9679 171.0269 38.4792 -82.4311 157.6903 -173.8181 65.2716 -54.607 179.9899 -2.65 0.0002 177.3603 -179.9893 0.3707 0.0004 -179.6395 179.99 -1.0663 -0.0066 178.9371 -179.9901 0.28 0.0065 -179.7233 -0.0025 179.4014 -177.4946 1.9093 -0.0001 179.7541 -178.9907 0.7635 0.0013 -179.8919 179.6561 -0.237 0.0002 -179.9211 179.7411 -0.1802 0.0042 179.8371 -179.3999 0.433 0.0066 179.9229 -179.7477 0.1686 -0.0036 -179.8364 179.8896 0.0568 -0.0067 -179.9229 179.9147 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65444 LenC2= 12227 LenP2D= 38617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.90D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00240 0.00371 0.00701 0.00725 0.01083 0.01194 0.01543 0.01741 0.01810 0.01882 0.02155 0.02156 0.02157 0.02157 0.02157 0.02159 0.02161 0.02171 0.02193 0.02200 0.02244 0.02252 0.02309 0.02329 0.02393 0.02488 0.02690 0.07016 0.07064 0.07085 0.07091 0.07094 0.07223 0.07258 0.07262 0.07340 0.07474 0.09085 0.12529 0.15496 0.15785 0.15926 0.15994 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16017 0.16022 0.16040 0.16046 0.16081 0.16172 0.16317 0.16354 0.17880 0.20055 0.20468 0.20536 0.20769 0.22001 0.22003 0.22008 0.22013 0.22821 0.23331 0.23506 0.23844 0.24567 0.26493 0.30748 0.32238 0.33899 0.34017 0.34047 0.34053 0.34073 0.34086 0.34106 0.34136 0.34156 0.34297 0.34560 0.34832 0.35145 0.35234 0.35253 0.35264 0.35268 0.35271 0.35272 0.35273 0.35278 0.35299 0.35315 0.35397 0.35968 0.36315 0.42412 0.42464 0.43126 0.43265 0.46407 0.46482 0.46492 0.46810 0.48007 0.48558 0.48684 0.53358 RFO step: Lambda=-3.97188515D-08. 1 2 0.00110062 0.00000046 0.00000092 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.38440 3.38484 3.61167 3.61162 2.78782 2.78818 2.78805 2.78830 2.68747 2.68737 2.68736 2.68743 2.09950 2.10581 2.08471 2.10584 2.09943 2.08486 2.09943 2.10590 2.08475 2.08481 2.10587 2.09940 2.67086 2.07293 2.67086 2.07292 2.67090 2.07292 2.67085 2.07294 2.67260 2.07157 2.67258 2.07157 2.67261 2.07157 2.67266 2.07158 2.07159 2.07159 2.04024 1.87806 1.87686 1.87646 1.87744 1.91284 2.12627 2.12356 1.94853 2.12515 2.12325 1.94812 2.10717 2.10866 2.06053 2.10736 2.10841 2.06059 1.93103 1.95566 1.93641 1.87216 1.88197 1.88363 1.95581 1.93093 1.93639 1.87224 1.88372 1.88178 1.93069 1.95592 1.93627 1.87218 1.88201 1.88381 1.93649 1.95580 1.93065 1.88376 1.88187 1.87231 2.11332 2.08333 2.08646 2.11335 2.08329 2.08647 2.11332 2.08384 2.08594 2.11323 2.08374 2.08613 2.09577 2.09196 2.09544 2.09573 2.09197 2.09547 2.09578 2.09193 2.09546 2.09581 2.09196 2.09539 2.08744 2.09787 2.09784 2.08744 2.09788 2.09783 -1.34386 1.33075 0.76790 -2.84067 2.82721 -0.78136 -1.33969 1.33004 2.83089 -0.78257 0.77212 -2.84134 -2.73600 0.53326 -0.52443 2.74483 1.51127 -1.50265 -0.52488 2.74431 -2.73631 0.53288 1.51179 -1.50220 -2.48028 1.71452 -0.39218 1.08619 -1.00220 -3.10890 -1.71235 2.48231 0.39454 1.00513 -1.08340 3.11202 -2.48658 1.70825 -0.39875 1.08428 -1.00407 -3.11107 0.39753 -1.70948 2.48530 3.11039 1.00338 -1.08503 -3.03889 0.08891 -0.02153 3.10627 3.03880 -0.08901 0.02154 -3.10626 -3.03878 0.08913 -0.02137 3.10654 3.03865 -0.08935 0.02132 -3.10668 0.00772 -3.14084 -3.12005 0.01457 0.00779 -3.14078 -3.12010 0.01452 -0.00776 3.14087 3.12003 -0.01452 -0.00768 3.14098 3.12030 -0.01423 0.00665 3.13991 -3.12796 0.00530 0.00643 3.13974 -3.12818 0.00513 -0.00663 -3.13990 3.12791 -0.00535 -0.00648 -3.13979 3.12803 -0.00528 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 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-0.00004 -0.00006 -0.00006 -0.00008 0.00003 -0.00003 0.00003 -0.00004 0.00003 0.00005 0.00004 0.00006 -0.00002 0.00005 -0.00001 0.00006 0.00009 -0.00004 -0.00010 0.00000 -0.00003 -0.00011 -0.00007 -0.00018 -0.00001 0.00004 0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00005 0.00005 0.00021 -0.00031 -0.00028 -0.00012 0.00007 0.00005 0.00004 0.00019 0.00000 -0.00006 -0.00001 -0.00014 0.00010 -0.00004 -0.00007 0.00015 0.00002 -0.00009 0.00000 -0.00002 0.00012 0.00000 0.00001 -0.00010 -0.00004 -0.00001 0.00006 0.00004 0.00005 -0.00008 0.00000 -0.00008 -0.00002 0.00011 0.00008 -0.00004 -0.00003 -0.00010 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00068 -0.00016 0.00079 -0.00006 0.00040 -0.00045 -0.00084 -0.00007 -0.00091 -0.00015 -0.00069 0.00008 -0.00025 0.00040 -0.00013 0.00051 -0.00002 0.00062 -0.00041 0.00041 -0.00060 0.00022 -0.00061 0.00021 -0.00139 -0.00133 -0.00142 -0.00059 -0.00053 -0.00062 0.00088 0.00091 0.00092 0.00003 0.00007 0.00008 0.00116 0.00119 0.00123 0.00049 0.00052 0.00056 -0.00026 -0.00027 -0.00027 0.00041 0.00040 0.00040 0.00065 0.00080 0.00002 0.00017 -0.00067 -0.00069 -0.00004 -0.00006 0.00071 0.00079 -0.00007 0.00001 -0.00070 -0.00065 0.00010 0.00015 0.00006 0.00003 -0.00009 -0.00012 0.00002 -0.00001 -0.00005 -0.00008 -0.00001 0.00003 0.00001 0.00005 -0.00009 -0.00005 -0.00014 -0.00011 -0.00011 -0.00015 -0.00008 -0.00012 -0.00001 -0.00005 0.00002 -0.00002 0.00008 0.00012 0.00005 0.00009 0.00004 0.00008 0.00000 0.00005 3.38449 3.38480 3.61157 3.61161 2.78780 2.78807 2.78798 2.78812 2.68746 2.68741 2.68740 2.68743 2.09948 2.10584 2.08470 2.10586 2.09943 2.08485 2.09945 2.10590 2.08472 2.08482 2.10587 2.09940 2.67083 2.07292 2.67081 2.07291 2.67086 2.07291 2.67082 2.07293 2.67258 2.07156 2.67258 2.07156 2.67259 2.07156 2.67262 2.07157 2.07157 2.07158 2.04031 1.87805 1.87681 1.87650 1.87765 1.91253 2.12599 2.12345 1.94859 2.12520 2.12329 1.94830 2.10717 2.10860 2.06052 2.10722 2.10851 2.06055 1.93096 1.95581 1.93643 1.87207 1.88198 1.88361 1.95593 1.93093 1.93640 1.87215 1.88368 1.88177 1.93075 1.95596 1.93632 1.87210 1.88201 1.88373 1.93647 1.95590 1.93073 1.88372 1.88183 1.87221 2.11332 2.08330 2.08649 2.11335 2.08327 2.08649 2.11331 2.08379 2.08601 2.11325 2.08372 2.08613 2.09577 2.09195 2.09544 2.09574 2.09196 2.09546 2.09578 2.09193 2.09545 2.09582 2.09194 2.09540 2.08744 2.09787 2.09785 2.08743 2.09787 2.09785 -1.34318 1.33059 0.76869 -2.84073 2.82761 -0.78181 -1.34052 1.32997 2.82998 -0.78272 0.77144 -2.84126 -2.73624 0.53366 -0.52456 2.74534 1.51125 -1.50203 -0.52528 2.74472 -2.73691 0.53310 1.51119 -1.50199 -2.48167 1.71319 -0.39361 1.08560 -1.00273 -3.10952 -1.71148 2.48323 0.39547 1.00515 -1.08333 3.11210 -2.48542 1.70944 -0.39753 1.08478 -1.00354 -3.11051 0.39727 -1.70975 2.48503 3.11080 1.00378 -1.08463 -3.03824 0.08971 -0.02151 3.10644 3.03813 -0.08970 0.02150 -3.10633 -3.03807 0.08992 -0.02144 3.10655 3.03795 -0.08999 0.02142 -3.10652 0.00778 -3.14081 -3.12014 0.01446 0.00781 -3.14079 -3.12015 0.01444 -0.00777 3.14090 3.12004 -0.01448 -0.00777 3.14092 3.12015 -0.01434 0.00654 3.13976 -3.12804 0.00518 0.00642 3.13969 -3.12815 0.00512 -0.00655 -3.13977 3.12796 -0.00526 -0.00644 -3.13971 3.12803 -0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.004399 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099650e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 4 5 6 7 8 9 10 12 11 13 20 21 22 23 24 25 26 27 28 29 30 31 14 32 15 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41 1.7909 1.7912 1.9112 1.9112 1.4753 1.4754 1.4754 1.4755 1.4221 1.4221 1.4221 1.4221 1.111 1.1143 1.1032 1.1144 1.111 1.1033 1.111 1.1144 1.1032 1.1032 1.1144 1.111 1.4134 1.0969 1.4134 1.0969 1.4134 1.0969 1.4134 1.097 1.4143 1.0962 1.4143 1.0962 1.4143 1.0962 1.4143 1.0962 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 2 2 2 3 3 4 1 1 6 1 1 8 1 1 10 1 1 11 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 14 5 5 15 4 4 16 5 5 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 6 7 7 8 9 9 10 12 12 11 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 116.8971 107.6049 107.5363 107.513 107.5691 109.5977 121.8265 121.6712 111.6423 121.7619 121.6533 111.6188 120.7322 120.8173 118.0597 120.7431 120.8032 118.0633 110.6399 112.0508 110.9484 107.2668 107.8291 107.9243 112.0596 110.6341 110.9467 107.2715 107.9292 107.818 110.6201 112.066 110.9401 107.2679 107.8315 107.9344 110.9526 112.0588 110.6182 107.9316 107.8231 107.2754 121.0844 119.3658 119.5451 121.0858 119.3637 119.5459 121.0841 119.3955 119.5158 121.0792 119.3898 119.5265 120.0786 119.8603 120.0599 120.0764 119.8611 120.0613 120.0791 119.8588 120.0608 120.0813 119.8602 120.0572 119.6013 120.1994 120.1976 119.6016 120.1997 120.197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 4 4 32 32 5 5 33 33 4 4 34 34 5 5 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 2 2 2 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 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 -76.9977 76.2463 43.9975 -162.7585 161.9873 -44.7687 -76.7584 76.2055 162.1982 -44.838 44.2394 -162.7968 -156.7611 30.5538 -30.0476 157.2673 86.5895 -86.0956 -30.0732 157.2377 -156.7789 30.532 86.6194 -86.0698 -142.1097 98.2346 -22.4704 62.2338 -57.4219 -178.1269 -98.1105 142.226 22.6057 57.5894 -62.074 178.3056 -142.4707 97.8757 -22.8469 62.1249 -57.5287 -178.2513 22.777 -97.9458 142.3972 178.2121 57.4893 -62.1677 -174.1157 5.0941 -1.2335 177.9763 174.1103 -5.0999 1.2344 -177.9757 -174.1094 5.107 -1.2246 177.9918 174.1019 -5.1192 1.2216 -177.9995 0.4426 -179.9566 -178.7658 0.835 0.4462 -179.9533 -178.7687 0.8317 -0.4445 179.9586 178.7647 -0.8322 -0.4403 179.9647 178.7798 -0.8152 0.381 179.9037 -179.219 0.3037 0.3684 179.8938 -179.2313 0.2942 -0.38 -179.9028 179.216 -0.3067 -0.3713 -179.8968 179.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.27009999999984 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.738904 0.000000 1.739067 2.819020 0.000000 1.891865 3.015269 3.015171 0.000000 1.891908 3.015533 3.015020 2.889234 0.000000 2.810528 1.473635 3.447641 3.589897 4.406191 0.000000 2.810752 1.473757 3.586396 4.371971 3.467373 2.375208 0.000000 2.810546 3.366405 1.473649 4.411760 3.673598 3.987575 3.546191 0.000000 2.810971 3.673790 1.473788 3.401956 4.335799 3.754438 4.627419 2.375347 0.000000 2.831760 4.220918 3.317328 1.380995 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-9.5824 0.0620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.27009999999984 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.790945 0.000000 1.791180 3.052581 0.000000 1.911215 2.988433 2.986867 0.000000 1.911185 2.987103 2.987914 3.123410 0.000000 2.858402 1.475252 3.826362 3.392328 4.373366 0.000000 2.856433 1.475443 3.817282 4.375790 3.393735 2.441074 0.000000 2.857829 3.823309 1.475371 4.373477 3.392286 4.754690 4.067989 0.000000 2.856450 3.816709 1.475506 3.393583 4.375413 4.071137 4.736234 2.440885 0.000000 2.907442 4.284095 3.300052 1.422149 3.902058 4.632711 5.636962 4.670680 3.397610 0.000000 2.907519 3.300889 4.283793 3.902463 1.422090 4.669959 3.397997 4.631976 5.636765 4.881589 0.000000 2.908590 3.307025 4.285106 1.422094 3.898388 3.398794 4.680587 5.638175 4.635785 2.438755 4.223274 0.000000 2.908390 4.285080 3.305740 3.897948 1.422124 5.638330 4.635912 3.399813 4.679604 4.222178 2.438776 4.871106 0.000000 4.231753 5.434870 4.694621 2.468931 5.102638 5.585772 6.841180 6.064816 4.611131 1.413357 5.913592 2.821283 5.377204 0.000000 4.231790 4.695491 5.434307 5.102896 2.468895 6.064045 4.611654 5.585362 6.840783 5.913336 1.413356 5.378200 2.821343 6.838580 0.000000 4.232554 4.701368 5.434104 2.468898 5.099844 4.611572 6.075403 6.839601 5.588688 2.821258 5.381671 1.413380 5.901674 2.444673 6.380385 0.000000 4.232346 5.434289 4.700048 5.099376 2.468843 6.839500 5.588975 4.612557 6.074341 5.380443 2.821218 5.901717 1.413355 6.379215 2.444689 6.825690 0.000000 4.762870 5.608421 5.604462 2.856455 5.611977 5.579260 7.030279 7.023679 5.580727 2.449775 6.132399 2.449804 6.123115 1.414280 7.051252 1.414284 7.043092 0.000000 4.762774 5.605044 5.607440 5.611803 2.856400 7.023208 5.581227 5.579597 7.029509 6.131544 2.449739 6.123569 2.449832 7.050528 1.414271 7.043600 1.414309 7.470727 0.000000 3.714450 2.136865 4.877681 4.101863 4.972692 1.111007 2.728800 5.753540 5.179516 5.418433 4.968400 3.747863 6.329841 6.234705 6.292755 4.849894 7.417386 5.997810 7.405177 0.000000 3.447758 2.156965 3.941758 4.181459 5.035420 1.114345 2.713834 4.682586 3.959952 5.272345 5.454366 4.378678 6.204014 6.278956 6.839753 5.547933 7.452709 6.398545 7.729558 1.791943 0.000000 2.898072 2.134739 3.810456 2.801923 4.595708 1.103183 3.404879 4.990102 3.803847 3.917655 5.033937 2.726083 5.771306 4.717310 6.432801 3.783816 7.026183 4.663973 7.312444 1.789381 1.793168 0.000000 3.444894 2.157253 3.930837 5.032933 4.185944 2.715318 1.114361 3.959879 4.657050 6.195636 4.381108 5.460520 5.280491 7.446427 5.552824 6.845437 6.288433 7.729346 6.406680 3.099679 2.510021 3.726402 0.000000 3.713532 2.136932 4.870357 4.979470 4.100056 2.727457 1.110973 5.175802 5.738320 6.333854 3.742367 4.984819 5.417538 7.425854 4.843638 6.311666 6.232361 7.419968 5.993296 2.543303 3.095435 3.743181 1.791983 0.000000 2.895232 2.134946 3.796470 4.599171 2.805222 3.404938 1.103261 3.790894 4.968833 5.771409 2.731515 5.045341 3.921210 7.029772 3.790450 6.445553 4.722427 7.321460 4.670416 3.743490 3.726129 4.250714 1.793300 1.789289 0.000000 3.715557 4.875393 2.136695 4.975035 4.104482 5.753728 5.176561 1.110973 2.727329 4.971682 5.420260 6.331877 3.752162 6.296236 6.237128 7.419913 4.854281 7.408296 6.001305 6.785905 5.657597 5.874296 5.049720 6.282871 4.852489 0.000000 3.444542 3.934517 2.157294 5.033274 4.179045 4.679022 3.952275 1.114393 2.714617 5.453911 5.268592 6.200968 4.378528 6.839366 6.275923 7.450174 5.547956 7.728135 6.397174 5.654448 4.359964 5.051362 3.541995 5.042805 3.823137 1.791967 0.000000 2.898114 3.809284 2.134755 4.595830 2.801849 4.991426 3.802813 1.103202 3.404761 5.033872 3.917119 5.771575 2.726310 6.432760 4.716800 7.026463 3.783896 7.312579 4.663762 5.875200 5.056018 5.358542 3.847111 4.860809 3.244621 1.789395 1.793337 0.000000 2.895773 3.797439 2.135053 2.805132 4.598994 3.795345 4.970282 3.404852 1.103235 2.730430 5.771742 3.921368 5.044070 3.789132 7.029728 4.722138 6.444159 4.669462 7.320652 4.856366 3.831797 3.247231 5.025710 5.857871 5.338010 3.742682 3.726329 4.250760 0.000000 3.443593 3.928302 2.157311 4.184466 5.031765 3.961470 4.655474 2.714235 1.114376 4.379962 6.194418 5.278806 5.459329 5.551561 7.445236 6.286704 6.844269 6.405072 7.728183 5.052150 3.548273 3.846128 4.327324 5.634475 5.022885 3.096491 2.509850 3.726132 1.793319 0.000000 3.714234 4.869946 2.136774 4.101375 4.979657 5.179044 5.737981 2.727672 1.110953 3.743863 6.334119 5.418763 4.984367 4.845058 7.425870 6.233645 6.311024 5.994603 7.419589 6.285883 5.050323 4.862352 5.635432 6.772625 5.855997 2.542118 3.097565 3.742695 1.789310 1.792023 0.000000 3.018053 4.613322 2.829878 2.180783 3.909780 5.097346 5.845842 4.058804 2.881699 1.096945 5.105196 3.434886 3.927662 2.174827 6.074595 3.918000 5.122284 3.440319 6.086759 6.006643 5.579480 4.493091 6.287464 6.680234 5.870195 4.156344 4.913672 4.508238 2.469893 3.967765 2.960350 0.000000 3.018208 2.830994 4.613377 3.910598 2.180703 4.057621 2.881955 5.095977 5.845942 5.105733 1.096940 3.929321 3.434887 6.075481 2.174831 5.124152 3.917958 6.088265 3.440291 4.152531 4.912765 4.508458 3.968295 2.958611 2.471170 6.007493 5.574420 4.492307 5.871199 6.286201 6.680769 5.500428 0.000000 3.020590 2.841287 4.617760 2.181052 3.903750 2.886326 4.074300 5.852196 5.101810 3.435090 3.922831 1.096941 5.093456 3.918017 5.112715 2.174527 6.059662 3.440137 6.072795 2.966878 3.971055 2.467125 4.926756 4.174670 4.524736 6.683724 6.297792 5.876327 4.496242 5.586989 6.008976 4.344782 3.364896 0.000000 3.020176 4.617203 2.839420 3.903045 2.181029 5.852534 5.101547 2.888025 4.072832 3.921463 3.435072 5.093094 1.096955 5.111433 3.918097 6.059233 2.174633 6.071994 3.440250 6.682136 6.301579 5.875818 5.588431 6.007664 4.495376 2.972250 3.972384 2.467530 4.522691 4.925409 4.173798 3.362947 4.344716 5.489046 0.000000 5.082725 6.406069 5.265148 3.457953 5.870486 6.568232 7.792915 6.553785 5.045302 2.177639 6.770109 3.917467 5.926275 1.096229 7.607546 3.439733 6.865435 2.180616 7.655631 7.268474 7.183905 5.685998 8.346875 8.436512 7.934623 6.609797 7.365536 6.980371 4.273186 6.021599 5.045940 2.500109 7.034066 5.014144 5.513287 0.000000 5.082810 5.266216 6.405642 5.870948 3.457914 6.552726 5.045870 6.567498 7.792644 6.770111 2.177646 5.927586 3.917528 7.607885 1.096228 6.867033 3.439761 7.656775 2.180622 6.605936 7.365006 6.980514 6.022577 5.044513 4.274804 7.270459 7.180197 5.685314 7.934882 8.345673 8.436623 7.033397 2.500132 5.514856 5.014226 8.419491 0.000000 5.083900 5.273836 6.406555 3.457905 5.866138 5.046982 6.567817 7.793286 6.571914 3.917441 5.928527 2.177643 6.755881 3.439737 6.863022 1.096227 7.590789 2.180628 7.644240 5.052536 6.019200 4.267980 7.375149 6.629482 6.996813 8.432259 8.353174 7.933364 5.690759 7.192996 7.268020 5.014125 5.525113 2.499617 7.016248 4.348256 7.198141 0.000000 5.083686 6.406641 5.272352 5.865515 3.457886 7.793370 6.572200 5.048549 6.566579 5.927033 3.917406 6.755704 2.177639 6.861476 3.439731 7.590487 1.096232 7.643365 2.180616 8.429954 8.356243 7.933048 7.194853 7.266810 5.690909 5.057684 6.020558 4.268312 6.994982 7.374100 6.628600 5.522960 5.014087 7.016495 2.499802 7.196078 4.348255 8.397757 0.000000 5.858565 6.665522 6.661200 3.952690 6.646673 6.556178 8.085568 8.078128 6.557677 3.444065 7.109020 3.444083 7.098904 2.182119 7.947193 2.182103 7.938055 1.096236 8.336520 6.902754 7.366522 5.604689 8.790795 8.426236 8.390088 8.413048 8.789266 8.380085 5.610411 7.373731 6.899038 4.345833 7.054446 4.345553 7.036648 2.514810 8.499959 2.514800 8.484705 0.000000 5.858468 6.661863 6.664487 6.646440 3.952639 8.077606 6.558287 6.556623 8.084733 7.108041 3.444044 7.099315 3.444097 7.946306 2.182117 7.938507 2.182122 8.336408 1.096240 8.409802 8.790559 8.379954 7.375404 6.897818 5.611553 6.906393 7.365455 5.604510 8.389150 8.789664 8.425742 7.052785 4.345827 7.037429 4.345673 8.498587 2.514832 8.485570 2.514759 9.141667 0.000000 0.3934438 0.2788569 0.2429280 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= 234 234 235 235 235 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13203 NPrTT= 65444 LenC2= 12151 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1020.31224103083 -1020.45136560308 -0.139124572252 -1020.69904473377 -0.247679130687 -1020.69915318690 -0.000108453135 -1020.70550985683 -0.006356669922 -1020.70551027297 -0.000000416149 -1020.70556003335 -0.000049760379 -1020.70549303969 0.000066993665 -1020.70549366937 -0.000000629677 -1020.70549365640 0.000000012967 -1020.70549391180 -0.000000255399 -1020.70549392701 -0.000000015214 -1020.70549392795 -0.000000000942 -1020.70549392809 -0.000000000140 -1020.70549392809 0.000000000005 -1020.70549393 15 1.017088675333e+03 -5.575584649616e+03 1.944343451846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92895696e-02 -4.63184472e-01 -2.08754888e-03 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 14 7 7 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 1 1 1 1 0.000892249 0.023147052 0.000082264 0.005655731 -0.011863839 0.032681170 -0.008293317 -0.009868147 -0.032713681 0.025238054 -0.043483165 -0.002504175 -0.024577548 -0.043376869 0.002491004 -0.006396701 0.012753046 -0.004601832 0.003718516 0.009222934 -0.000706460 0.007419286 0.013375447 0.004110294 -0.001883432 0.003526677 0.000134425 -0.010539256 0.013392424 -0.018167487 0.010863199 0.010802628 0.018527981 -0.009478327 0.008220114 0.019082891 0.009060489 0.008560114 -0.019075108 -0.004927451 0.006445235 -0.011518429 0.005207776 0.006256692 0.011891952 -0.004885991 0.006153284 0.011450509 0.004802382 0.006284259 -0.011578453 -0.010759569 0.008042120 0.000382800 0.010527088 0.008295446 -0.000290706 0.002779446 -0.001981739 0.006971552 -0.000849494 -0.011305340 -0.004427411 -0.005030813 0.003894548 -0.003385196 0.002998058 -0.011070908 -0.003434026 -0.002367561 -0.002690050 0.007480178 0.003839014 0.005949515 -0.003810353 -0.002141664 -0.001576617 -0.007344902 -0.001200601 -0.011059799 0.004507940 0.005077021 0.002835815 0.003816344 -0.002922013 0.007689152 0.004301187 -0.004749715 -0.010940168 0.002814861 0.002809806 -0.003214081 -0.007325647 0.004666533 -0.005030666 -0.004093409 -0.004813617 -0.005112535 0.004099722 0.004984603 -0.005560167 0.003510481 -0.004840504 -0.005833511 -0.003482715 -0.003076992 0.002530605 -0.005903907 0.003114105 0.002554117 0.005964429 -0.002748865 0.002637871 0.006104341 0.002803095 0.002623937 -0.006075846 -0.005525372 0.004367492 0.000142550 0.005552353 0.004407076 -0.000109133 0.043483165 0.010553028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.73522791612 -1020.73536082009 -0.000132903977 -1020.73528053562 0.000080284479 -1020.73528042462 0.000000111001 -1020.73528098191 -0.000000557296 -1020.73528108368 -0.000000101773 -1020.73528111070 -0.000000027018 -1020.73528111197 -0.000000001266 -1020.73528111220 -0.000000000232 -1020.73528111215 0.000000000046 -1020.73528111 10 1.015759066650e+03 -5.517639795809e+03 1.916113215820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.463898 -13.970801 -13.970769 -9.906408 -9.906360 -9.906332 -9.906300 -9.904032 -9.904017 -9.901941 -9.901922 -9.901909 -9.901894 -9.900480 -9.900446 -9.900401 -9.900390 -9.893600 -9.893567 -5.081662 -3.492770 -3.491948 -3.491837 -0.803922 -0.792654 -0.766711 -0.765987 -0.670828 -0.668227 -0.668002 -0.664791 -0.628162 -0.626310 -0.571515 -0.544907 -0.536801 -0.535611 -0.532193 -0.529158 -0.475498 -0.456562 -0.439117 -0.416219 -0.400982 -0.398407 -0.393325 -0.391985 -0.390349 -0.388686 -0.382070 -0.381802 -0.367591 -0.365804 -0.364710 -0.342180 -0.335283 -0.331508 -0.325485 -0.324055 -0.319941 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0.697790 0.707316 0.725544 0.737080 0.769734 0.780917 0.809325 0.814079 0.825571 0.871577 0.882730 0.900988 0.908525 0.918547 0.928009 0.938798 0.941503 0.960733 0.971918 0.979648 0.990303 0.996923 1.003965 1.013465 1.038755 1.057571 1.071332 1.074802 1.077021 1.105120 1.114624 1.122851 1.149411 1.150410 1.167132 1.185216 1.187190 1.191696 1.204632 1.221244 1.262412 1.272693 1.288646 1.337838 1.351035 1.397039 1.447380 1.449469 1.512182 1.530279 5.076089 5.157471 5.211549 5.683362 22.338931 22.374005 22.533360 22.547098 22.557141 22.560056 22.561211 22.565745 22.601099 22.610398 22.654481 22.690434 22.690698 22.692848 22.781130 22.796885 31.543797 31.547992 143.051603 92.156083 22.049923 22.049932 15.958403 15.958368 15.958612 15.958659 15.956031 15.956035 15.955320 15.955302 15.955962 15.956032 15.954857 15.954838 15.954976 15.955031 15.954968 15.955112 13.060848 12.093111 12.097293 12.094964 1.752322 1.799581 1.491601 1.486080 1.597873 1.604139 1.604694 1.609495 1.433815 1.438492 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2.055968 1.705963 2.517391 2.346730 2.103686 1.600200 2.116554 2.478736 1.792583 1.861030 1.893997 1.678310 1.739516 1.794151 2.355627 1.928993 2.039378 2.164370 2.447677 3.329514 2.972319 2.000008 2.586316 2.373487 1.631185 2.071610 2.361233 2.236519 2.925026 2.722979 2.454646 2.573671 2.702096 2.569512 2.585043 2.990134 2.606683 2.970336 2.856378 2.825493 3.058455 3.011427 2.911535 2.801599 2.770003 3.005998 2.873999 2.843494 2.947410 2.566407 2.929481 2.975767 2.720844 2.921529 2.590399 2.507933 2.528115 2.625204 2.583997 2.690809 2.721234 2.604650 2.630169 2.662476 2.680732 2.573432 2.714458 2.826007 2.804182 2.793717 2.781871 3.915023 3.871669 3.009590 2.914857 9.718368 9.736371 9.785291 22.260779 57.405991 57.406994 57.389202 57.395516 57.405089 57.407043 57.404192 57.398968 57.396842 57.397723 57.394662 57.395946 57.397023 57.396503 57.382086 57.380891 80.068545 80.071688 369.971536 1.015759066650D+03 PT6796.400S Fri Jun 9 04:01:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Si N N 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 H H H H 1.615454 -0.551937 -0.550477 -0.136731 -0.134351 -0.621840 -0.635166 -0.617663 -0.637693 -0.347257 -0.337373 -0.332338 -0.327792 -0.260019 -0.256654 -0.250380 -0.248020 -0.243642 -0.243725 0.217963 0.207043 0.240264 0.210688 0.215959 0.252170 0.219613 0.206393 0.235355 0.257929 0.208157 0.214951 0.263639 0.260719 0.259666 0.257730 0.232293 0.231101 0.231290 0.230410 0.232409 0.231863 0.00000 -9.90633 -9.90630 -9.90403 -9.90402 -9.90194 -9.90192 -9.90191 -9.90189 -9.90048 -9.90045 -9.90040 -9.90039 -9.89360 -9.89357 -5.08166 -3.49277 -3.49195 -3.49184 -0.80392 -0.79265 -0.76671 -0.76599 -0.67083 -0.66823 -0.66800 -0.66479 -0.62816 -0.62631 -0.57151 -0.54491 -0.53680 -0.53561 -0.53219 -0.52916 -0.47550 -0.45656 -0.43912 -0.41622 -0.40098 -0.39841 -0.39333 -0.39199 -0.39035 -0.38869 -0.38207 -0.38180 -0.36759 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74951 1.22061 0.89633 1.08410 0.81282 0.12743 1.97550 1.97403 1.97141 0.00952 0.01098 0.01230 0.46137 0.42773 0.40150 0.05949 0.15801 0.02445 1.15924 0.83122 0.79457 0.82752 0.88725 1.09578 1.07037 0.08690 0.41365 0.37441 1.15925 0.83122 0.79470 0.82771 0.88700 1.09753 1.06851 0.08674 0.41562 0.37239 1.17440 0.81398 0.72822 0.64116 0.86210 0.83057 0.90268 0.14750 0.22394 -0.10519 1.17440 0.81398 0.72822 0.64117 0.86587 0.82685 0.90265 0.14495 0.22635 -0.10511 1.17430 0.81437 0.73167 0.69894 0.84300 0.90906 0.91706 0.13246 0.19288 0.19889 1.17430 0.81437 0.73169 0.69885 0.84204 0.90549 0.92151 0.13193 0.19023 0.20219 1.17430 0.81437 0.73166 0.69893 0.84537 0.90677 0.91695 0.13437 0.19118 0.19873 1.17430 0.81437 0.73168 0.69886 0.83969 0.90818 0.92118 0.12999 0.19250 0.20190 1.17441 0.81401 0.75390 0.55999 0.84462 0.81893 0.93810 0.08281 0.11011 0.20093 1.17441 0.81401 0.75389 0.55998 0.84798 0.81580 0.93791 0.07751 0.11623 0.19999 1.17441 0.81401 0.75387 0.56009 0.84561 0.81904 0.93703 0.08744 0.11085 0.19601 1.17441 0.81401 0.75387 0.56008 0.84895 0.81555 0.93715 0.08227 0.11507 0.19702 1.17442 0.81411 0.75371 0.53126 0.85034 0.82415 0.92935 0.13523 0.15465 0.08560 1.17442 0.81411 0.75370 0.53127 0.85353 0.82089 0.92944 0.13127 0.15753 0.08668 1.17442 0.81411 0.75371 0.53121 0.84977 0.82413 0.92993 0.12956 0.15454 0.09142 1.17442 0.81411 0.75371 0.53122 0.85293 0.82115 0.92975 0.12536 0.15967 0.09041 1.17443 0.81415 0.75624 0.53845 0.85711 0.82848 0.91310 0.18415 0.20472 -0.03947 1.17443 0.81415 0.75624 0.53845 0.86068 0.82495 0.91306 0.18221 0.20664 -0.03943 0.51208 0.27602 0.51179 0.28213 0.51385 0.24234 0.51176 0.28193 0.51208 0.27592 0.51384 0.24264 0.51208 0.27597 0.51177 0.28220 0.51384 0.24236 0.51385 0.24259 0.51176 0.28202 0.51208 0.27584 0.51647 0.23117 0.51649 0.23130 0.51655 0.23165 0.51651 0.23155 0.51646 0.25764 0.51646 0.25765 0.51646 0.25763 0.51646 0.25764 0.51619 0.25634 0.51619 0.25635 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Si N N 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 H H H H 1.622915 -0.540915 -0.540663 -0.219370 -0.219344 -0.612637 -0.612593 -0.612635 -0.612655 -0.297804 -0.297721 -0.298353 -0.298383 -0.252824 -0.252838 -0.252802 -0.252736 -0.231362 -0.231380 0.211895 0.206083 0.243807 0.206307 0.211997 0.243527 0.211952 0.206030 0.243800 0.243559 0.206219 0.212076 0.252357 0.252214 0.251801 0.251938 0.225898 0.225890 0.225907 0.225901 0.227472 0.227468 0.00000 -2.87876405e-03 -2.63869463e-01 4.76787932e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0073 -0.6707 0.0012 0.6707 -116.2852 -118.2672 -112.2770 -0.0212 0.0941 -0.0305 -0.6754 -2.6574 3.3328 -0.0212 0.0941 -0.0305 2.8940 55.9362 0.5308 -0.4086 67.1171 0.3263 0.5814 29.2656 0.0470 -0.7278 -3677.9728 -2333.2597 -1499.2175 9.3841 20.6472 2.9002 -1.9191 15.0814 -1.6261 -881.0891 -815.0872 -628.8072 -0.4058 3.4669 1.7056 0 -1020.7352811 6.261E-9 1.672E-5 -0.502135,-1.9757029,2.4778378,-0.0157498,0.0699804,-0.022666 C01 [X(C16H22N2Si1)] -0.0028788 -0.2638695 0.0004768 @ -0.000005398 -0.000000842 -0.000041776 0.000018545 0.000027150 0.000091598 -0.000050482 -0.000042624 -0.000017505 -0.000002641 -0.000027320 -0.000031679 0.000018023 -0.000037813 -0.000001641 0.000002135 -0.000000577 -0.000036771 -0.000025911 0.000021260 -0.000027831 -0.000002031 0.000031682 0.000014185 0.000053644 0.000028827 0.000024870 0.000008911 0.000018927 0.000009661 0.000001326 0.000028761 0.000006200 -0.000008992 0.000029222 0.000026087 0.000010344 0.000025343 -0.000005370 0.000002702 -0.000001770 0.000010582 -0.000012588 -0.000007240 -0.000007300 0.000012857 -0.000008632 -0.000007471 -0.000008351 -0.000004142 0.000007481 0.000001954 -0.000003437 -0.000003362 -0.000002900 -0.000000830 -0.000006113 0.000006812 -0.000006533 -0.000004645 -0.000006654 -0.000005301 0.000005803 0.000005698 -0.000002908 0.000007682 0.000002574 -0.000000660 0.000005447 0.000002387 -0.000004969 -0.000000139 -0.000002515 -0.000004856 0.000002869 0.000002000 -0.000003103 0.000000501 0.000001799 0.000000247 -0.000008425 -0.000008199 -0.000011380 -0.000002562 -0.000001753 -0.000002396 0.000001738 -0.000002713 0.000003396 -0.000006837 -0.000008269 -0.000006363 0.000001179 -0.000008965 -0.000009338 0.000002982 0.000007270 -0.000005308 -0.000003115 -0.000001567 -0.000004559 -0.000007464 0.000000551 -0.000002569 0.000004667 0.000001175 -0.000002757 0.000004453 -0.000001723 -0.000000222 -0.000005429 0.000001363 -0.000000684 -0.000003944 -0.000001811 -0.000003938 0.000002285 0.000006748 0.000000229 -0.000000354 -0.000005354 -0.000001974 -0.000000537 248.27009999999984 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000070566 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.27009999999984 0 1 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13278.inp" -scrdir="/scratch/" chk=000070566-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 000070566 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 28 14 14 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 1 1 1 1 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.019344 0.008571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.061156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.0322383668 242 556 242 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.27009999999984 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.790945 0.000000 1.791180 3.052582 0.000000 1.911215 2.988433 2.986867 0.000000 1.911185 2.987102 2.987914 3.123410 0.000000 2.858402 1.475251 3.826362 3.392328 4.373365 0.000000 2.856433 1.475442 3.817282 4.375790 3.393735 2.441073 0.000000 2.857828 3.823309 1.475371 4.373477 3.392286 4.754689 4.067989 0.000000 2.856451 3.816710 1.475506 3.393583 4.375413 4.071137 4.736234 2.440885 0.000000 2.907442 4.284095 3.300051 1.422149 3.902058 4.632711 5.636961 4.670679 3.397609 0.000000 2.907519 3.300889 4.283793 3.902463 1.422090 4.669958 3.397997 4.631976 5.636766 4.881588 0.000000 2.908590 3.307025 4.285106 1.422094 3.898387 3.398794 4.680587 5.638175 4.635786 2.438755 4.223273 0.000000 2.908390 4.285079 3.305740 3.897947 1.422124 5.638329 4.635911 3.399812 4.679604 4.222177 2.438776 4.871106 0.000000 4.231753 5.434871 4.694621 2.468931 5.102639 5.585772 6.841180 6.064816 4.611131 1.413358 5.913592 2.821284 5.377204 0.000000 4.231790 4.695491 5.434307 5.102896 2.468895 6.064045 4.611654 5.585362 6.840783 5.913336 1.413356 5.378200 2.821343 6.838581 0.000000 4.232555 4.701367 5.434104 2.468898 5.099844 4.611572 6.075402 6.839601 5.588688 2.821259 5.381671 1.413380 5.901674 2.444674 6.380385 0.000000 4.232346 5.434289 4.700047 5.099376 2.468844 6.839500 5.588974 4.612556 6.074341 5.380443 2.821219 5.901717 1.413356 6.379215 2.444690 6.825690 0.000000 4.762870 5.608421 5.604462 2.856455 5.611977 5.579261 7.030279 7.023679 5.580727 2.449775 6.132399 2.449805 6.123115 1.414280 7.051252 1.414284 7.043092 0.000000 4.762775 5.605044 5.607440 5.611803 2.856401 7.023208 5.581227 5.579597 7.029510 6.131544 2.449739 6.123569 2.449832 7.050529 1.414270 7.043601 1.414309 7.470727 0.000000 3.714450 2.136865 4.877681 4.101863 4.972692 1.111008 2.728800 5.753540 5.179516 5.418433 4.968400 3.747863 6.329840 6.234706 6.292755 4.849893 7.417386 5.997810 7.405177 0.000000 3.447757 2.156965 3.941758 4.181459 5.035419 1.114344 2.713834 4.682586 3.959952 5.272345 5.454366 4.378678 6.204014 6.278956 6.839753 5.547933 7.452709 6.398544 7.729558 1.791943 0.000000 2.898071 2.134738 3.810455 2.801923 4.595707 1.103183 3.404878 4.990101 3.803847 3.917655 5.033936 2.726083 5.771305 4.717310 6.432800 3.783816 7.026183 4.663974 7.312444 1.789381 1.793167 0.000000 3.444895 2.157253 3.930838 5.032934 4.185944 2.715318 1.114362 3.959880 4.657050 6.195636 4.381108 5.460520 5.280491 7.446427 5.552824 6.845437 6.288433 7.729347 6.406680 3.099679 2.510021 3.726402 0.000000 3.713531 2.136932 4.870358 4.979470 4.100056 2.727457 1.110973 5.175802 5.738320 6.333854 3.742367 4.984819 5.417537 7.425854 4.843639 6.311666 6.232361 7.419968 5.993296 2.543302 3.095434 3.743180 1.791982 0.000000 2.895232 2.134946 3.796470 4.599171 2.805221 3.404938 1.103262 3.790894 4.968834 5.771409 2.731515 5.045341 3.921209 7.029772 3.790450 6.445553 4.722427 7.321460 4.670416 3.743490 3.726130 4.250714 1.793301 1.789290 0.000000 3.715556 4.875393 2.136694 4.975035 4.104482 5.753728 5.176561 1.110973 2.727329 4.971681 5.420260 6.331876 3.752161 6.296236 6.237128 7.419913 4.854281 7.408295 6.001305 6.785905 5.657597 5.874295 5.049720 6.282870 4.852488 0.000000 3.444542 3.934517 2.157294 5.033274 4.179045 4.679021 3.952275 1.114394 2.714617 5.453910 5.268593 6.200968 4.378528 6.839367 6.275923 7.450174 5.547956 7.728136 6.397175 5.654447 4.359963 5.051361 3.541995 5.042805 3.823137 1.791968 0.000000 2.898113 3.809284 2.134755 4.595830 2.801849 4.991425 3.802813 1.103201 3.404761 5.033871 3.917119 5.771575 2.726311 6.432760 4.716800 7.026462 3.783896 7.312579 4.663762 5.875199 5.056017 5.358541 3.847111 4.860809 3.244620 1.789394 1.793337 0.000000 2.895773 3.797439 2.135053 2.805132 4.598994 3.795345 4.970282 3.404852 1.103234 2.730430 5.771742 3.921369 5.044070 3.789132 7.029728 4.722138 6.444159 4.669462 7.320653 4.856365 3.831797 3.247230 5.025710 5.857871 5.338010 3.742681 3.726329 4.250760 0.000000 3.443592 3.928302 2.157310 4.184466 5.031765 3.961470 4.655474 2.714235 1.114376 4.379962 6.194418 5.278807 5.459329 5.551561 7.445236 6.286704 6.844269 6.405073 7.728183 5.052150 3.548273 3.846128 4.327324 5.634475 5.022885 3.096490 2.509850 3.726131 1.793319 0.000000 3.714234 4.869946 2.136774 4.101375 4.979657 5.179044 5.737981 2.727671 1.110953 3.743863 6.334120 5.418764 4.984367 4.845058 7.425870 6.233645 6.311024 5.994603 7.419590 6.285883 5.050323 4.862352 5.635432 6.772625 5.855997 2.542118 3.097565 3.742695 1.789310 1.792023 0.000000 3.018053 4.613322 2.829877 2.180782 3.909779 5.097346 5.845841 4.058803 2.881699 1.096944 5.105196 3.434885 3.927662 2.174827 6.074595 3.918000 5.122284 3.440318 6.086759 6.006643 5.579479 4.493091 6.287464 6.680233 5.870195 4.156344 4.913672 4.508238 2.469894 3.967765 2.960351 0.000000 3.018208 2.830994 4.613377 3.910598 2.180703 4.057620 2.881954 5.095976 5.845942 5.105734 1.096940 3.929321 3.434886 6.075482 2.174831 5.124152 3.917958 6.088266 3.440291 4.152531 4.912765 4.508458 3.968295 2.958611 2.471170 6.007493 5.574420 4.492307 5.871199 6.286201 6.680770 5.500428 0.000000 3.020590 2.841286 4.617759 2.181051 3.903749 2.886326 4.074299 5.852195 5.101810 3.435090 3.922831 1.096941 5.093455 3.918018 5.112715 2.174527 6.059661 3.440138 6.072795 2.966877 3.971054 2.467125 4.926756 4.174669 4.524735 6.683723 6.297791 5.876326 4.496241 5.586989 6.008976 4.344781 3.364896 0.000000 3.020175 4.617202 2.839420 3.903045 2.181029 5.852534 5.101546 2.888024 4.072832 3.921463 3.435072 5.093094 1.096955 5.111433 3.918097 6.059234 2.174632 6.071994 3.440250 6.682135 6.301578 5.875818 5.588431 6.007664 4.495375 2.972250 3.972385 2.467530 4.522691 4.925409 4.173798 3.362947 4.344716 5.489045 0.000000 5.082725 6.406069 5.265148 3.457953 5.870485 6.568232 7.792914 6.553784 5.045302 2.177639 6.770109 3.917467 5.926275 1.096228 7.607546 3.439733 6.865435 2.180616 7.655631 7.268473 7.183904 5.685997 8.346875 8.436512 7.934622 6.609797 7.365536 6.980371 4.273186 6.021599 5.045940 2.500109 7.034066 5.014143 5.513287 0.000000 5.082811 5.266216 6.405643 5.870948 3.457914 6.552726 5.045871 6.567497 7.792645 6.770111 2.177646 5.927586 3.917528 7.607885 1.096228 6.867033 3.439762 7.656775 2.180622 6.605936 7.365006 6.980514 6.022578 5.044514 4.274804 7.270458 7.180197 5.685314 7.934882 8.345673 8.436623 7.033396 2.500132 5.514856 5.014225 8.419490 0.000000 5.083900 5.273836 6.406555 3.457904 5.866137 5.046982 6.567816 7.793285 6.571914 3.917441 5.928526 2.177642 6.755880 3.439737 6.863021 1.096227 7.590788 2.180628 7.644240 5.052535 6.019200 4.267980 7.375149 6.629481 6.996813 8.432258 8.353174 7.933363 5.690759 7.192995 7.268020 5.014124 5.525113 2.499618 7.016247 4.348255 7.198141 0.000000 5.083686 6.406641 5.272352 5.865515 3.457886 7.793370 6.572200 5.048548 6.566579 5.927033 3.917406 6.755704 2.177640 6.861477 3.439730 7.590488 1.096231 7.643365 2.180616 8.429953 8.356243 7.933048 7.194853 7.266810 5.690908 5.057684 6.020558 4.268312 6.994982 7.374100 6.628601 5.522960 5.014087 7.016494 2.499802 7.196078 4.348254 8.397757 0.000000 5.858565 6.665521 6.661199 3.952690 6.646673 6.556178 8.085567 8.078127 6.557677 3.444066 7.109019 3.444083 7.098903 2.182119 7.947193 2.182104 7.938054 1.096236 8.336520 6.902754 7.366521 5.604690 8.790795 8.426236 8.390088 8.413047 8.789266 8.380085 5.610411 7.373731 6.899038 4.345832 7.054446 4.345553 7.036648 2.514810 8.499958 2.514800 8.484704 0.000000 5.858469 6.661863 6.664488 6.646440 3.952640 8.077606 6.558288 6.556623 8.084733 7.108041 3.444044 7.099315 3.444098 7.946307 2.182118 7.938508 2.182123 8.336408 1.096240 8.409803 8.790560 8.379954 7.375405 6.897819 5.611553 6.906394 7.365456 5.604511 8.389151 8.789664 8.425742 7.052785 4.345827 7.037429 4.345674 8.498587 2.514832 8.485570 2.514759 9.141667 0.000000 C16H22N2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.27009999999984 AuxInfo=1/0/N:6,7,8,9,18,19,14,16,15,17,10,12,11,13,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41SiNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934438 0.2788569 0.2429280 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= 13203 NPrTT= 65444 LenC2= 12151 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1020.37706396126 -1020.51125732271 -0.134193361447 -1020.72579260992 -0.214535287212 -1020.72523370017 0.000558909754 -1020.73476366529 -0.009529965120 -1020.73533888123 -0.000575215942 -1020.73537032784 -0.000031446605 -1020.73527888010 0.000091447733 -1020.73527924824 -0.000000368138 -1020.73527925553 -0.000000007292 -1020.73527932455 -0.000000069020 -1020.73527932717 -0.000000002620 -1020.73527932732 -0.000000000151 -1020.73527932736 -0.000000000037 -1020.73527932730 0.000000000065 -1020.73527933 15 1.015759078874e+03 -5.517639840108e+03 1.916113243540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469200. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.85D+02 9.65D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.70D+01 1.47D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.18D-01 8.77D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.83D-05 9.30D-04. 70 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.03D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.01D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 8.97D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.927 0.004 186.131 -0.222 -0.025 206.285 345.448 0.005 300.735 -0.753 -0.091 421.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4025.700S Fri Jun 9 04:18:09 2017 -65.46390 -13.97080 -13.97077 -9.90641 -9.90636 -9.90633 -9.90630 -9.90403 -9.90402 -9.90194 -9.90192 -9.90191 -9.90190 -9.90048 -9.90045 -9.90040 -9.90039 -9.89360 -9.89357 -5.08166 -3.49277 -3.49195 -3.49184 -0.80392 -0.79265 -0.76671 -0.76599 -0.67083 -0.66823 -0.66800 -0.66479 -0.62816 -0.62631 -0.57151 -0.54491 -0.53680 -0.53561 -0.53219 -0.52916 -0.47550 -0.45656 -0.43912 -0.41622 -0.40098 -0.39841 -0.39333 -0.39199 -0.39035 -0.38869 -0.38207 -0.38180 -0.36759 -0.36580 -0.36471 -0.34218 -0.33528 -0.33151 -0.32549 -0.32405 -0.31994 -0.31374 -0.30900 -0.30370 -0.29233 -0.29143 -0.27415 -0.25919 -0.22718 -0.22213 -0.21996 -0.21503 -0.17986 -0.15214 -0.05080 -0.03731 -0.03294 -0.02982 0.05397 0.06483 0.07567 0.08031 0.09076 0.10257 0.10258 0.11261 0.11662 0.11795 0.11942 0.12515 0.13449 0.13681 0.13832 0.14424 0.14786 0.14980 0.15219 0.16138 0.16520 0.16565 0.17908 0.17959 0.18919 0.19476 0.20433 0.20636 0.20747 0.20957 0.21191 0.21730 0.21899 0.22096 0.24147 0.24570 0.24783 0.26124 0.26388 0.26825 0.27946 0.28086 0.28540 0.28707 0.28980 0.29030 0.29911 0.31892 0.32219 0.34358 0.34451 0.36291 0.36774 0.37016 0.37078 0.37388 0.37432 0.38422 0.38657 0.39431 0.39760 0.40284 0.40507 0.40918 0.41576 0.41980 0.42276 0.42290 0.43957 0.44567 0.45170 0.46398 0.47079 0.47147 0.48111 0.48427 0.48987 0.49711 0.51668 0.51837 0.53698 0.56383 0.58566 0.59159 0.59834 0.60023 0.62427 0.62552 0.64998 0.65373 0.66742 0.67148 0.69779 0.70732 0.72554 0.73708 0.76973 0.78092 0.80933 0.81408 0.82557 0.87158 0.88273 0.90099 0.90852 0.91855 0.92801 0.93880 0.94150 0.96073 0.97192 0.97965 0.99030 0.99692 1.00396 1.01347 1.03875 1.05757 1.07133 1.07480 1.07702 1.10512 1.11462 1.12285 1.14941 1.15041 1.16713 1.18522 1.18719 1.19170 1.20463 1.22124 1.26241 1.27269 1.28865 1.33784 1.35104 1.39704 1.44738 1.44947 1.51218 1.53028 5.07609 5.15747 5.21155 5.68336 22.33893 22.37401 22.53336 22.54710 22.55714 22.56006 22.56121 22.56574 22.60110 22.61040 22.65448 22.69043 22.69070 22.69285 22.78113 22.79688 31.54380 31.54799 143.05160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Si N N 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 H H H H 1.622947 -0.540918 -0.540670 -0.219359 -0.219371 -0.612638 -0.612585 -0.612622 -0.612666 -0.297829 -0.297735 -0.298336 -0.298352 -0.252836 -0.252838 -0.252798 -0.252729 -0.231370 -0.231375 0.211897 0.206085 0.243803 0.206304 0.211995 0.243528 0.211950 0.206026 0.243798 0.243557 0.206221 0.212075 0.252354 0.252212 0.251800 0.251937 0.225902 0.225891 0.225905 0.225898 0.227475 0.227467 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 Si N N C C C C C C C C C C C C C C C C 1.622947 -0.540918 -0.540670 -0.219359 -0.219371 0.049146 0.049241 0.049152 0.049187 -0.045475 -0.045523 -0.046536 -0.046415 -0.026933 -0.026946 -0.026894 -0.026832 -0.003896 -0.003908 0.00000 -3.38938390e-04 2.63885296e-01 -1.46217664e-03 2.17927177e+02 3.99478712e-03 1.86131175e+02 -2.22104996e-01 -2.51381610e-02 2.06284821e+02 -6.9331 -2.5170 0.0003 0.0007 0.0008 9.5612 18.8208 44.9859 54.3499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6223 44.9859 54.2995 66.0263 74.7123 87.7947 100.0034 103.1589 112.0617 156.5179 189.6306 209.7454 211.8873 214.4447 224.7470 225.9999 258.8174 273.4929 276.1247 280.2269 304.5343 349.5874 403.6655 404.5405 413.9074 424.4677 440.6303 491.9128 538.0442 595.3010 615.5820 616.1756 676.4146 692.2148 698.6393 714.8215 716.7679 751.1005 755.7744 868.6102 871.5693 938.6549 942.9760 968.9752 974.2779 988.1864 989.1137 991.4982 994.6418 1001.4061 1002.6841 1024.0208 1024.1231 1061.7333 1063.6369 1072.1484 1075.7072 1088.0661 1089.8276 1099.3091 1101.9535 1134.0783 1134.6825 1161.3304 1169.2852 1172.1979 1172.3734 1190.9717 1193.7285 1265.6029 1269.9727 1304.9174 1306.8584 1364.2573 1366.8180 1419.1463 1420.0883 1421.7654 1424.9759 1442.2681 1446.5143 1461.8565 1464.6074 1468.6387 1469.0227 1469.1833 1473.9185 1481.8736 1487.9054 1497.5000 1502.6280 1576.1521 1577.7656 1597.2576 1598.1053 2899.3755 2900.9056 2903.5815 2909.1585 2964.9851 2967.7730 2971.1817 2972.1260 3072.7333 3074.1185 3075.5855 3076.3584 3115.5033 3115.8881 3119.4928 3120.6848 3131.3903 3132.2540 3141.5421 3142.1939 3158.0799 3158.5353 3.1338 5.3457 3.9384 3.5284 2.7653 2.3092 2.0754 3.6413 3.2899 2.4829 2.5849 1.1582 1.4340 3.7748 1.2522 2.4444 4.5435 1.7872 3.8989 3.0121 3.5921 2.7204 2.8343 2.8685 2.8037 3.9980 3.8739 3.5117 7.1251 5.1659 6.3669 6.4465 6.4435 6.5848 6.1160 1.8080 1.9077 1.8198 1.7222 1.2423 1.2419 1.3421 1.3449 2.6896 2.7152 5.9793 6.0160 1.3804 1.3726 1.3131 1.3045 2.9960 2.8850 1.3827 1.3700 1.6566 1.6785 1.2147 1.2400 2.7232 2.7219 1.3784 1.3803 5.6751 5.9083 1.0572 1.0555 1.1238 1.1246 2.2331 2.2673 1.4182 1.4032 5.4510 5.6918 1.9184 2.1241 1.1968 1.1266 1.1559 1.1566 1.0453 1.1867 1.6459 1.9490 1.0550 1.0778 1.0491 1.0496 1.0580 1.0514 5.6543 5.6469 5.8851 5.8560 1.0425 1.0423 1.0440 1.0441 1.0920 1.0923 1.0954 1.0956 1.0939 1.0938 1.0945 1.0946 1.0843 1.0843 1.0869 1.0870 1.0917 1.0919 1.0961 1.0961 1.1015 1.1015 0.0006 0.0064 0.0068 0.0091 0.0091 0.0105 0.0122 0.0228 0.0243 0.0358 0.0548 0.0300 0.0379 0.1023 0.0373 0.0736 0.1793 0.0788 0.1751 0.1394 0.1963 0.1959 0.2721 0.2766 0.2830 0.4244 0.4431 0.5007 1.2153 1.0786 1.4215 1.4421 1.7370 1.8590 1.7588 0.5443 0.5775 0.6049 0.5796 0.5522 0.5558 0.6967 0.7046 1.4879 1.5185 3.4401 3.4678 0.7995 0.8000 0.7758 0.7727 1.8510 1.7828 0.9183 0.9132 1.1220 1.1443 0.8473 0.8677 1.9390 1.9473 1.0445 1.0470 4.5095 4.7594 0.8559 0.8548 0.9392 0.9442 2.1074 2.1545 1.4229 1.4120 5.9775 6.2650 2.2764 2.5238 1.4253 1.3479 1.4166 1.4259 1.3161 1.4998 2.0916 2.4781 1.3417 1.3795 1.3573 1.3691 1.3979 1.3986 8.2761 8.2821 8.8461 8.8117 5.1632 5.1680 5.1859 5.2064 5.6560 5.6684 5.6973 5.7023 6.0855 6.0904 6.0997 6.1033 6.2009 6.2022 6.2318 6.2371 6.3070 6.3114 6.3735 6.3765 6.4728 6.4748 0.0000 0.0493 0.0029 0.0000 0.7257 0.2039 1.4270 0.5324 0.0001 3.7646 0.8458 0.6950 1.6950 0.0486 1.2632 0.8677 0.0038 8.2454 0.0311 0.0060 0.0001 20.0658 0.0001 0.1996 5.1857 27.2557 1.0849 30.1685 91.0256 54.7387 1.4973 0.0001 70.6899 38.5299 19.4275 68.4256 66.5906 11.7616 25.9936 0.0000 0.0879 0.1736 0.0973 163.7708 167.6064 1.2693 0.2849 0.0002 0.7548 0.0451 0.3786 0.0119 3.5060 0.0068 17.8694 0.0001 5.3662 0.0011 3.4669 38.5259 38.0619 2.0115 0.0012 0.0427 131.6853 0.0004 0.2803 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