Gaussian 09 GINC-KIMIK2073 CBGUSER 000284227 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1994999999998 0 1 AuxInfo=1/0/N:10,11,22,23,18,16,19,14,20,12,17,21,15,13,9,7,6,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,22.1/rA:45OO1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s12;s4s5s7;s12;s1s14;s16;s17s18;s1;s2s8s20;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s18;s19;s6;s6;s7;s7;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17215.inp" -scrdir="/scratch/" chk=000284227.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 000284227 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 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 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 R43 R44 R45 R46 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 16 16 17 18 18 19 20 20 20 22 22 22 23 23 23 17 20 21 9 12 13 9 15 13 15 13 34 35 15 36 37 21 22 23 10 11 24 25 26 27 28 29 14 16 17 30 18 31 19 19 32 33 21 38 39 40 41 42 43 44 45 1.3738 1.453 1.2158 1.5567 1.4441 1.4116 1.4677 1.3209 1.3396 1.4295 1.4082 1.0171 1.0121 1.4045 1.0119 1.0115 1.3963 1.4803 1.476 1.5372 1.5317 1.0988 1.096 1.0971 1.1009 1.0942 1.0972 1.409 1.4008 1.3969 1.0854 1.4031 1.0908 1.4134 1.388 1.0917 1.0887 1.5292 1.105 1.1055 1.1018 1.1017 1.1102 1.1038 1.1041 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 17 9 9 12 9 13 13 13 34 15 15 36 21 21 22 3 3 3 4 4 10 9 9 9 24 24 25 9 9 9 27 27 28 3 3 14 3 3 5 12 12 17 4 4 5 12 12 18 1 1 14 16 16 19 17 17 18 1 1 1 21 21 38 2 2 8 8 8 8 40 40 41 8 8 8 43 43 44 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 12 13 13 15 15 34 35 35 36 37 37 22 23 23 4 10 11 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 14 16 16 5 6 6 17 30 30 5 7 7 18 31 31 14 19 19 19 32 32 18 33 33 21 38 39 38 39 39 8 20 20 40 41 42 41 42 42 43 44 45 44 45 45 117.2894 119.3673 118.5093 121.3039 121.1501 116.3926 115.4121 118.0507 114.0229 116.3156 116.4558 114.7864 119.3344 123.5787 116.9212 112.0416 106.7059 108.6216 108.93 108.1349 112.4605 109.8381 111.8221 112.0745 106.8877 108.1161 107.8949 109.665 112.8167 111.8076 107.8274 106.2447 108.1932 119.5544 119.4626 120.9821 123.6953 119.0663 117.2358 117.9644 119.8759 122.1573 125.4626 120.3345 114.15 119.456 120.331 120.2128 125.588 112.3142 122.0977 121.0962 119.2277 119.6753 118.4018 119.303 122.2951 103.0248 108.7268 109.555 112.4784 111.6822 111.0206 120.8731 123.8465 115.2677 110.6374 111.1366 109.9603 109.3735 107.8124 107.8194 111.1079 111.4798 110.9429 108.9886 106.9189 107.215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 17 17 17 12 12 12 13 13 13 9 9 13 13 9 9 12 12 15 15 15 9 9 15 15 13 13 34 34 35 35 36 36 37 37 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 3 3 16 16 3 3 14 14 12 12 30 30 12 12 31 31 1 1 14 14 16 16 32 32 1 1 38 38 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 17 17 20 20 20 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 15 15 13 13 15 15 13 13 13 13 15 15 15 15 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 14 19 21 38 39 4 10 11 4 10 11 14 16 14 16 5 6 5 6 3 10 11 5 7 3 6 4 7 3 5 3 5 4 5 4 5 2 20 2 20 40 41 42 40 41 42 43 44 45 43 44 45 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 1 19 1 19 19 32 19 32 18 33 18 33 17 33 17 33 2 8 2 8 2 8 1.1722 -178.9312 -176.6162 63.8598 -57.6304 154.09 -86.7711 34.6986 -15.6828 103.4562 -135.0741 -120.8609 59.4811 48.6175 -131.0405 5.2003 -175.406 -164.3658 15.0279 12.5672 -105.254 132.2439 1.3295 -175.8644 9.0922 -170.3118 -13.2067 164.1391 167.6547 -12.9127 27.8495 -152.7178 -21.7043 160.8003 -161.9256 20.579 -2.6258 178.6238 -177.7989 3.4507 122.1055 -116.1832 3.1224 -62.404 59.3074 178.613 -57.7738 64.0101 -176.574 126.9453 -111.2708 8.1451 -178.3311 -59.8335 61.4692 -57.1897 61.3079 -177.3894 62.6677 -178.8346 -57.532 171.8006 -67.9971 54.2228 49.9928 170.1951 -67.585 -70.3247 49.8776 172.0975 -179.4542 1.0936 0.1985 -179.2538 179.7405 -0.467 0.0875 179.88 179.7203 -0.1667 -0.8407 179.2723 -0.4216 179.8899 179.7857 0.0972 179.9465 0.0624 -0.1528 179.9632 0.4498 -179.6698 -179.8632 0.0173 5.4415 -175.8499 122.3358 -58.9556 -112.0541 66.6545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13923 LenP2D= 43137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.67D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00241 0.00285 0.00344 0.00373 0.00483 0.00551 0.00672 0.00972 0.01063 0.01212 0.01359 0.01594 0.01678 0.01706 0.01779 0.01869 0.01949 0.01998 0.02044 0.02049 0.02067 0.02085 0.02115 0.02119 0.02167 0.02264 0.03620 0.03681 0.04219 0.05421 0.05490 0.05730 0.05926 0.06028 0.06557 0.06991 0.07054 0.07111 0.07306 0.07489 0.07548 0.08268 0.11227 0.13489 0.15105 0.15343 0.15702 0.15912 0.15946 0.15975 0.15988 0.15997 0.16000 0.16001 0.16005 0.16009 0.16017 0.16019 0.16026 0.16068 0.16104 0.16189 0.16342 0.16519 0.17128 0.17742 0.22011 0.22729 0.23041 0.23623 0.23842 0.24420 0.24706 0.24828 0.24901 0.25101 0.25296 0.25737 0.26200 0.26781 0.28164 0.28839 0.29569 0.29909 0.30864 0.31431 0.31864 0.32669 0.33075 0.33216 0.33350 0.33464 0.33504 0.33522 0.33610 0.33639 0.33862 0.34025 0.34225 0.34253 0.34423 0.34630 0.34773 0.34976 0.35204 0.35419 0.35909 0.36888 0.39045 0.39932 0.41057 0.41687 0.44063 0.44617 0.44806 0.45353 0.45508 0.45652 0.45702 0.45749 0.46105 0.46693 0.47899 0.49038 0.51322 0.56170 0.59898 0.90423 RFO step: Lambda=-1.59379029D-08. 1 2 0.00110532 0.00000099 0.00000104 0.00000061 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 R43 R44 R45 R46 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 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.65054 2.75102 2.38677 2.92542 2.72762 2.62565 2.77880 2.50952 2.53241 2.66857 2.60901 1.92107 1.92093 2.61728 1.91887 1.91831 2.63608 2.78463 2.77974 2.93807 2.91178 2.08584 2.08759 2.08884 2.08313 2.08564 2.08479 2.68290 2.67610 2.67433 2.06580 2.67794 2.06801 2.68154 2.65836 2.06982 2.06690 2.92095 2.09800 2.10002 2.09116 2.09225 2.07946 2.07919 2.09545 2.09006 2.04276 2.12067 2.03874 2.11229 2.04162 2.00553 2.03680 2.12843 2.11506 2.08089 2.07397 2.12795 2.07178 2.18593 2.02326 1.92914 1.89122 1.90752 1.91585 1.88759 1.93276 1.90088 1.92365 1.94429 1.88848 1.89587 1.90959 1.87886 1.95942 1.92487 1.90395 1.88353 1.91134 2.07305 2.11136 2.09871 2.16102 2.06345 2.05833 2.08784 2.05876 2.13657 2.22423 2.08768 1.97095 2.08377 2.08857 2.11085 2.17892 2.00351 2.10075 2.10982 2.08984 2.08353 2.08543 2.06872 2.12904 1.87522 1.92170 1.92401 1.92999 1.92068 1.89249 2.14020 2.13392 2.00903 1.92947 1.93149 1.88904 1.89779 1.90885 1.90702 1.95245 1.94662 1.91217 1.89132 1.87375 1.88487 0.00902 -3.13601 -3.12216 1.05808 -1.02917 2.71711 -1.46607 0.64162 -0.58525 1.51475 -2.66075 -1.70444 1.45001 1.60466 -1.52408 0.27495 -2.89697 -3.02660 0.08467 0.52289 -1.56230 2.61044 -0.16132 3.00961 0.12183 -2.98951 -0.19818 2.91572 -3.06953 0.04354 0.15280 -3.01731 -0.05349 3.11339 3.05892 -0.05738 -0.03933 3.11149 -3.10641 0.04441 2.12054 -2.05896 0.03027 -1.08870 1.01498 3.10421 -0.32458 1.79696 -2.40031 2.88967 -1.27197 0.81395 -3.07016 -1.00094 1.12224 -0.96190 1.10732 -3.05269 1.12106 -3.09289 -0.96972 3.11478 -1.07272 1.06393 1.01367 3.10935 -1.03719 -1.08624 1.00945 -3.13709 -3.13981 0.00732 -0.01098 3.13616 3.13959 -0.00187 0.01104 -3.13041 -3.14078 0.00443 -0.00499 3.14022 -0.00458 3.13826 3.13687 -0.00347 -3.13634 0.00348 0.00198 -3.14138 -0.00191 3.14152 3.13844 -0.00132 0.07407 -3.07671 2.17175 -0.97903 -2.02105 1.11136 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00005 0.00014 -0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00020 -0.00012 -0.00001 0.00005 -0.00006 -0.00003 0.00008 -0.00003 -0.00007 0.00000 0.00004 0.00000 0.00003 0.00001 0.00005 -0.00004 -0.00002 -0.00003 0.00001 0.00004 -0.00003 0.00004 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00008 -0.00003 -0.00007 0.00004 -0.00006 -0.00007 -0.00006 0.00013 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00006 0.00007 -0.00004 0.00002 -0.00003 -0.00015 -0.00033 0.00004 0.00006 0.00010 0.00041 0.00040 0.00036 0.00018 0.00017 0.00012 -0.00042 -0.00040 -0.00018 -0.00016 0.00014 0.00011 -0.00009 -0.00012 -0.00035 -0.00039 -0.00038 0.00028 0.00018 -0.00025 -0.00022 0.00001 0.00011 0.00001 -0.00002 -0.00009 -0.00012 -0.00007 -0.00016 0.00040 0.00031 0.00009 -0.00004 -0.00068 -0.00081 -0.00039 -0.00040 -0.00037 0.00032 0.00031 0.00035 0.00276 0.00269 0.00266 0.00200 0.00194 0.00191 0.00010 0.00006 0.00010 0.00011 0.00007 0.00010 0.00016 0.00012 0.00015 0.00005 0.00002 0.00003 0.00005 0.00002 0.00003 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00018 0.00000 -0.00015 0.00004 0.00000 0.00000 0.00000 0.00000 0.00018 0.00014 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00064 -0.00051 -0.00056 -0.00043 -0.00065 -0.00053 2.65057 2.75089 2.38677 2.92547 2.72765 2.62569 2.77866 2.50945 2.53240 2.66860 2.60899 1.92107 1.92092 2.61727 1.91887 1.91831 2.63607 2.78462 2.77971 2.93809 2.91179 2.08585 2.08759 2.08882 2.08313 2.08563 2.08479 2.68291 2.67610 2.67432 2.06580 2.67793 2.06801 2.68153 2.65837 2.06982 2.06689 2.92098 2.09803 2.10003 2.09117 2.09224 2.07945 2.07915 2.09545 2.09011 2.04278 2.12066 2.03875 2.11225 2.04176 2.00549 2.03678 2.12845 2.11507 2.08089 2.07396 2.12797 2.07175 2.18613 2.02313 1.92913 1.89127 1.90746 1.91582 1.88767 1.93273 1.90081 1.92365 1.94433 1.88848 1.89590 1.90960 1.87890 1.95938 1.92485 1.90392 1.88354 1.91138 2.07302 2.11140 2.09870 2.16105 2.06348 2.05828 2.08783 2.05877 2.13657 2.22424 2.08771 1.97092 2.08378 2.08855 2.11085 2.17888 2.00352 2.10078 2.10983 2.08983 2.08352 2.08540 2.06872 2.12906 1.87526 1.92178 1.92399 1.92992 1.92073 1.89243 2.14013 2.13386 2.00915 1.92947 1.93146 1.88903 1.89780 1.90884 1.90707 1.95250 1.94656 1.91224 1.89128 1.87377 1.88484 0.00887 -3.13634 -3.12213 1.05814 -1.02907 2.71752 -1.46567 0.64198 -0.58508 1.51491 -2.66062 -1.70486 1.44961 1.60448 -1.52424 0.27509 -2.89686 -3.02668 0.08455 0.52255 -1.56269 2.61006 -0.16103 3.00979 0.12158 -2.98973 -0.19817 2.91583 -3.06953 0.04352 0.15271 -3.01743 -0.05357 3.11322 3.05932 -0.05707 -0.03924 3.11145 -3.10709 0.04360 2.12015 -2.05936 0.02990 -1.08838 1.01529 3.10455 -0.32183 1.79964 -2.39765 2.89168 -1.27003 0.81585 -3.07006 -1.00087 1.12233 -0.96179 1.10739 -3.05259 1.12123 -3.09278 -0.96957 3.11483 -1.07270 1.06395 1.01372 3.10937 -1.03716 -1.08617 1.00948 -3.13705 -3.13980 0.00730 -0.01099 3.13611 3.13958 -0.00188 0.01105 -3.13040 -3.14096 0.00443 -0.00514 3.14026 -0.00459 3.13826 3.13686 -0.00348 -3.13617 0.00362 0.00199 -3.14141 -0.00191 3.14155 3.13843 -0.00129 0.07343 -3.07723 2.17120 -0.97946 -2.02170 1.11083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.007162 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992308e-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 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 16 16 17 18 18 19 20 20 20 22 22 22 23 23 23 17 20 21 9 12 13 9 15 13 15 13 34 35 15 36 37 21 22 23 10 11 24 25 26 27 28 29 14 16 17 30 18 31 19 19 32 33 21 38 39 40 41 42 43 44 45 1.4026 1.4558 1.263 1.5481 1.4434 1.3894 1.4705 1.328 1.3401 1.4121 1.3806 1.0166 1.0165 1.385 1.0154 1.0151 1.395 1.4736 1.471 1.5548 1.5408 1.1038 1.1047 1.1054 1.1023 1.1037 1.1032 1.4197 1.4161 1.4152 1.0932 1.4171 1.0943 1.419 1.4067 1.0953 1.0938 1.5457 1.1102 1.1113 1.1066 1.1072 1.1004 1.1003 1.1089 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 17 9 9 12 9 13 13 13 34 15 15 36 21 21 22 3 3 3 4 4 10 9 9 9 24 24 25 9 9 9 27 27 28 3 3 14 3 3 5 12 12 17 4 4 5 12 12 18 1 1 14 16 16 19 17 17 18 1 1 1 21 21 38 2 2 8 8 8 8 40 40 41 8 8 8 43 43 44 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 12 13 13 15 15 34 35 35 36 37 37 22 23 23 4 10 11 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 14 16 16 5 6 6 17 30 30 5 7 7 18 31 31 14 19 19 19 32 32 18 33 33 21 38 39 38 39 39 8 20 20 40 41 42 41 42 42 43 44 45 44 45 45 117.0415 121.5052 116.811 121.0254 116.976 114.9086 116.7001 121.9503 121.184 119.226 118.8296 121.9224 118.7045 125.2447 115.9241 110.5315 108.3588 109.2927 109.7703 108.1511 110.739 108.9126 110.2169 111.3995 108.202 108.6253 109.4116 107.6506 112.2667 110.2869 109.0883 107.9183 109.5116 118.7768 120.9718 120.2473 123.8172 118.2271 117.9338 119.6242 117.9583 122.4167 127.4389 119.6155 112.9271 119.391 119.666 120.943 124.8428 114.7926 120.3643 120.8838 119.7389 119.3772 119.4862 118.5288 121.9849 107.4419 110.1052 110.2379 110.5803 110.0471 108.4317 122.6245 122.2646 115.1087 110.5505 110.6661 108.2342 108.7351 109.3692 109.2643 111.8674 111.5333 109.5592 108.3646 107.3581 107.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 17 17 17 12 12 12 13 13 13 9 9 13 13 9 9 12 12 15 15 15 9 9 15 15 13 13 34 34 35 35 36 36 37 37 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 3 3 16 16 3 3 14 14 12 12 30 30 12 12 31 31 1 1 14 14 16 16 32 32 1 1 38 38 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 17 17 20 20 20 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 15 15 13 13 15 15 13 13 13 13 15 15 15 15 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 14 19 21 38 39 4 10 11 4 10 11 14 16 14 16 5 6 5 6 3 10 11 5 7 3 6 4 7 3 5 3 5 4 5 4 5 2 20 2 20 40 41 42 40 41 42 43 44 45 43 44 45 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 1 19 1 19 19 32 19 32 18 33 18 33 17 33 17 33 2 8 2 8 2 0.5169 -179.68 -178.8869 60.6237 -58.967 155.6791 -83.9997 36.762 -33.5325 86.7887 -152.4497 -97.6572 83.0794 91.9403 -87.3231 15.7534 -165.9844 -173.4112 4.8511 29.9596 -89.5131 149.5673 -9.2427 172.438 6.9804 -171.2866 -11.3551 167.0585 -175.8712 2.4946 8.755 -172.8792 -3.065 178.3838 175.2633 -3.2878 -2.2535 178.2751 -177.9841 2.5444 121.4981 -117.9699 1.7343 -62.3782 58.1538 177.858 -18.5973 102.958 -137.5278 165.5662 -72.8785 46.6357 -175.9073 -57.3494 64.2996 -55.113 63.4449 -174.9061 64.2323 -177.2098 -55.5608 178.4638 -61.4623 60.9585 58.0788 178.1527 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 296.1994999999998 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5.904699 8.361727 1.548067 1.470477 2.866412 3.763155 3.670830 8.129130 0.000000 6.874720 9.450764 2.515938 2.475119 3.556977 4.352840 4.361547 9.467099 1.554758 0.000000 5.386272 7.676530 2.519309 2.438892 4.234124 4.883295 4.749180 7.410772 1.540846 2.547180 0.000000 3.769120 6.402470 1.443397 3.800117 3.714222 2.788388 5.506806 6.705484 2.610608 3.332835 2.943820 0.000000 5.738510 8.153158 1.389436 2.797490 1.340091 1.380626 3.529477 7.971920 2.503477 3.257239 3.748840 2.466024 0.000000 2.497637 5.049861 2.464145 4.509243 4.513573 3.498413 6.143997 5.291795 3.513885 4.538166 3.376826 1.419727 3.339030 0.000000 7.290804 9.554338 2.715121 1.327981 1.412147 3.589069 1.385004 8.924938 2.386934 3.203987 3.612456 4.147077 2.320358 4.879607 0.000000 4.231578 6.897621 2.488497 4.767146 4.588814 3.374295 6.498933 7.605011 3.423069 3.536608 3.781701 1.416132 3.331555 2.458981 5.121785 0.000000 1.402605 4.077725 3.761121 5.871550 5.851002 4.511085 7.556681 4.896967 4.766967 5.602548 4.438008 2.450454 4.609376 1.415194 6.281535 2.832664 0.000000 3.677917 6.205862 3.776224 6.070559 5.908978 4.415634 7.846445 7.319236 4.700587 4.833042 4.750445 2.446090 4.603681 2.826808 6.470393 1.417103 2.440823 0.000000 2.376994 4.814051 4.277537 6.543011 6.448648 4.903165 8.313348 6.068987 5.259090 5.728762 5.033323 2.834305 5.131752 2.458985 6.969195 2.456346 1.419009 1.406745 0.000000 1.455778 2.463483 5.178535 6.740050 6.845117 5.830119 8.151104 2.482934 6.028237 7.240560 5.443686 4.294983 5.853619 2.876190 7.107354 5.125180 2.437872 4.877062 3.708680 0.000000 2.420209 1.263023 6.723819 8.218335 8.327324 7.257894 9.566217 1.394951 7.545205 8.758123 6.864762 5.810680 7.362081 4.398540 8.583764 6.538297 3.735765 6.096037 4.787183 1.545698 0.000000 4.886155 2.793390 8.880773 10.042511 10.232042 9.367566 11.172881 1.473564 9.585411 10.912241 8.812816 8.132211 9.431457 6.713432 10.378534 8.964312 6.189807 8.562497 7.246067 3.854302 2.468160 0.000000 4.339982 3.699071 7.041140 7.853086 8.138158 7.671054 8.828589 1.470975 7.621076 9.068425 6.933726 6.608815 7.521811 5.270743 8.147915 7.711924 5.268512 7.694125 6.599217 2.907046 2.545168 2.496077 0.000000 7.693963 10.203312 3.474222 2.675818 4.248886 5.370131 4.502632 10.112966 2.179008 1.103781 2.810889 4.323051 4.188555 5.421592 3.575539 4.550603 6.480857 5.777504 6.636667 7.986851 9.475948 11.541957 9.636662 0.000000 7.419098 10.031454 2.732435 2.762394 3.125736 3.980817 4.101244 10.061037 2.196528 1.104707 3.506604 3.690882 2.999179 5.005174 3.032343 3.799211 6.100393 5.164766 6.170654 7.802479 9.342519 11.522966 9.650754 1.788990 0.000000 6.517479 9.131415 2.808501 3.440991 4.340165 4.616208 5.413650 9.404516 2.212061 1.105366 2.779711 3.132657 3.744230 4.368119 4.185923 2.945659 5.205572 4.094503 5.096669 7.084141 8.566687 10.818363 9.171017 1.794296 1.803852 0.000000 6.366844 8.552337 3.464479 2.635794 4.836996 5.809727 4.889214 8.185827 2.149279 2.770993 1.102344 4.010865 4.581340 4.467072 3.950814 4.728014 5.476060 5.689014 6.020890 6.369548 7.725712 9.547302 7.628932 2.580574 3.785164 3.107374 0.000000 4.881544 7.236378 2.802796 3.419219 4.908742 5.109631 5.732734 7.283871 2.209314 2.806130 1.103674 2.696403 4.172556 3.108663 4.507752 3.230917 3.889440 3.985875 4.275919 5.188427 6.573191 8.649781 7.020852 3.182097 3.811653 2.583641 1.796940 0.000000 4.939565 7.026708 2.768780 2.687678 4.340879 4.953250 4.760345 6.511457 2.184051 3.509180 1.103221 3.123174 3.880489 3.114003 3.724852 4.229103 4.209196 5.083181 5.084580 4.732085 6.106121 7.910086 5.924566 3.809962 4.352842 3.802749 1.783415 1.802371 0.000000 2.811850 5.015807 2.644123 4.230973 4.324095 3.675584 5.690777 4.769911 3.549597 4.844998 3.344876 2.160073 3.361582 1.093176 4.555028 3.433735 2.203741 3.919442 3.464213 2.601332 4.131953 6.236759 4.492772 5.634692 5.321388 4.896079 4.382975 3.377945 2.758509 0.000000 5.325703 7.989830 2.715743 4.734856 4.491917 3.486298 6.378033 8.670799 3.424011 3.079929 4.061121 2.176484 3.378091 3.447503 5.033384 1.094345 3.926975 2.191019 3.450351 6.196576 7.626101 10.043608 8.716174 4.093341 3.145467 2.419401 4.866449 3.594893 4.713346 4.327742 0.000000 4.542026 6.914874 4.663170 6.897877 6.698544 5.158892 8.667629 8.230716 5.495100 5.362827 5.586924 3.438754 5.422001 3.922102 7.293056 2.178933 3.431832 1.095300 2.165714 5.837378 6.952136 9.408400 8.697572 6.266001 5.624566 4.493923 6.442248 4.755662 6.034012 5.014718 2.523153 0.000000 2.548766 4.507477 5.370765 7.616677 7.523079 5.884902 9.397470 6.132825 6.324156 6.751587 6.000907 3.927735 6.200691 3.437962 8.058249 3.458223 2.166195 2.192087 1.093755 4.001287 4.767655 7.148061 6.884166 7.630230 7.206699 6.052232 6.948263 5.177319 6.020263 4.357792 4.370437 2.523551 0.000000 6.392571 8.592184 3.280874 4.713308 2.480954 1.016585 4.677637 8.521357 4.545835 5.093667 5.749636 3.800961 2.049595 4.422018 3.871023 4.348719 5.402642 5.342961 5.809801 6.538747 7.902799 9.900124 8.177708 6.057235 4.572171 5.454537 6.624057 6.062741 5.777282 4.485509 4.376640 6.027848 6.746775 0.000000 4.979006 7.356351 2.605701 4.801796 3.264355 1.016510 5.563070 7.658120 4.107304 4.613634 5.043080 2.457623 2.103510 3.107170 4.419376 2.774951 3.867412 3.606679 4.084734 5.425975 6.816627 9.036080 7.559266 5.693038 4.347687 4.636711 6.043996 5.052292 5.138044 3.534846 3.024033 4.313485 5.012181 1.771121 0.000000 9.004750 11.073187 4.711765 2.551772 3.269598 5.564518 1.015424 10.112595 4.003395 4.655703 4.867277 6.117748 4.373564 6.709317 2.079100 7.123931 8.119849 8.463799 8.907668 8.612179 9.996954 11.507449 9.111774 4.564165 4.536532 5.739934 4.788854 5.916987 4.870872 6.207986 7.005040 9.289176 9.986797 5.666885 6.450906 0.000000 8.909735 10.982935 4.608331 3.251904 2.460030 4.648616 1.015126 10.106215 4.460260 5.110567 5.619869 5.995218 3.771560 6.611188 2.074762 6.966747 8.007139 8.301623 8.764943 8.556129 9.943117 11.506247 9.172299 5.346598 4.693269 6.130100 5.848364 6.561244 5.585084 6.146861 6.832847 9.111263 9.840371 4.465664 5.638125 1.775292 0.000000 2.112584 3.207702 4.914088 6.154015 6.627814 5.972380 7.683985 2.757049 5.504186 6.776810 4.720034 4.192768 5.734602 2.838741 6.672018 5.150974 2.737854 5.080949 4.053768 1.110216 2.197321 4.155106 2.783226 7.408588 7.444585 6.680289 5.550501 4.533035 3.919398 2.375959 6.177780 6.081285 4.477358 6.732609 5.693663 8.034215 8.188686 0.000000 2.115059 3.156808 4.880861 6.448655 6.235704 5.177164 7.590605 2.803394 5.883817 7.163682 5.549817 4.167825 5.311725 2.810796 6.618482 5.131408 2.728484 5.071720 4.051980 1.111281 2.191291 4.201996 2.916858 7.964727 7.596861 7.128682 6.523646 5.460734 4.806652 2.336830 6.155171 6.075032 4.485071 5.772144 4.856852 8.125230 7.887090 1.802135 0.000000 5.592786 3.559911 9.374375 10.506281 10.518328 9.645147 11.433874 2.130906 10.149045 11.521874 9.487558 8.702243 9.784158 7.295382 10.722855 9.586632 6.856195 9.240026 7.947515 4.498684 3.210366 1.106596 2.797904 12.178763 12.064365 11.492451 10.244146 9.405242 8.549484 6.749385 10.653750 10.103944 7.881778 10.078342 9.359263 11.795713 11.681904 4.880570 4.600723 0.000000 5.528982 3.545828 9.360305 10.323435 10.743726 10.060217 11.508528 2.132788 9.910194 11.248697 9.006218 8.666352 9.994755 7.262933 10.754485 9.531047 6.796730 9.164034 7.866493 4.469863 3.190879 1.107168 2.768413 11.791416 11.931489 11.170502 9.638775 8.862099 8.076353 6.741065 10.600226 10.016954 7.783744 10.629075 9.773297 11.752744 11.902127 4.523531 4.926534 1.799284 0.000000 4.774913 2.280297 9.199514 10.562090 10.697983 9.639732 11.804945 2.096908 9.970287 11.210776 9.193832 8.304033 9.793105 6.892948 10.921028 8.983912 6.155627 8.415184 7.042716 4.031480 2.494489 1.100401 3.415013 11.882046 11.822288 11.013665 9.966989 8.906820 8.372564 6.580563 10.076816 9.170416 6.782768 10.205191 9.199342 12.183134 12.146926 4.492093 4.505303 1.800874 1.800172 0.000000 3.904816 3.965232 6.016164 6.838338 7.040974 6.621383 7.777446 2.140086 6.636550 8.103231 6.069623 5.675506 6.443996 4.392933 7.079063 6.851666 4.603117 6.972656 5.994308 2.461098 2.710860 3.434482 1.100263 8.700483 8.637141 8.258238 6.815502 6.229249 5.064563 3.525960 7.818885 8.016150 6.427323 7.123786 6.566123 8.104071 8.110371 2.270773 2.209767 3.717199 3.818644 4.224941 0.000000 4.864847 4.268155 7.343040 7.897378 8.500196 8.261060 8.970902 2.142595 7.709289 9.154754 6.849854 6.975685 7.944426 5.686135 8.330003 8.095178 5.738411 8.115906 7.055642 3.490649 3.176016 2.894279 1.108862 9.611260 9.827687 9.272117 7.412253 6.960003 5.813410 4.890265 9.076201 9.118164 7.354040 8.821065 8.193396 9.135796 9.403479 3.040227 3.708429 3.351348 2.730567 3.835116 1.791349 0.000000 5.236031 4.386549 7.753361 8.482430 8.597970 8.159127 9.207922 2.115740 8.380246 9.864432 7.801864 7.412361 8.078168 6.104957 8.648351 8.553308 6.158228 8.575063 7.493186 3.810835 3.337384 2.668950 1.106013 10.441320 10.379362 10.035626 8.490105 7.971419 6.768188 5.274655 9.539316 9.583938 7.775167 8.551710 8.105956 9.500166 9.456736 3.816860 3.596904 2.516971 2.967825 3.692122 1.777626 1.791817 0.000000 0.3999093 0.1228256 0.1065426 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13909 LenP2D= 43081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1061.85491136854 -1061.74863324480 0.106278123744 -1062.17731543997 -0.428682195167 -1062.09567449965 0.081640940313 -1062.30893425750 -0.213259757848 -1062.36196044210 -0.053026184603 -1062.36402944429 -0.002069002191 -1062.36474877711 -0.000719332818 -1062.36482295636 -0.000074179243 -1062.36482648422 -0.000003527864 -1062.36498960755 -0.000163123329 -1062.36499518594 -0.000005578393 -1062.36499166676 0.000003519178 -1062.36499608317 -0.000004416405 -1062.36499622362 -0.000000140454 -1062.36499622689 -0.000000003264 -1062.36499622701 -0.000000000126 -1062.36499622708 -0.000000000067 -1062.36499622710 -0.000000000024 -1062.36499623 19 1.057817058616e+03 -6.348535716166e+03 2.292923901346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.19109647e-02 -8.78808473e-01 1.04032343e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 7 7 7 7 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 0.010119269 -0.006147858 0.002687991 0.036243668 0.056328662 -0.015485406 0.008954374 -0.011229255 0.013735522 -0.003085411 -0.008017396 -0.001434865 -0.000616974 -0.006760771 -0.001362909 -0.011810608 0.002768983 -0.008548687 -0.000248320 0.015018627 0.001060573 0.004252951 -0.011499126 0.002433579 -0.001889393 -0.001125930 0.012834131 -0.008602203 0.002548845 -0.005838454 -0.000037364 -0.002706591 -0.009520280 -0.015967296 -0.005860950 0.008492916 -0.004154648 -0.000982887 -0.005392677 -0.000531123 -0.002066695 -0.001223696 0.009777744 0.008081705 0.001258232 -0.004483430 0.006552250 -0.002354577 0.004004905 0.011383851 -0.004594397 -0.004247486 0.011082258 -0.006056087 0.002024642 -0.000339863 -0.000026604 0.000500299 0.010133149 -0.005040163 -0.018987995 -0.055131405 0.018367913 0.000857443 0.008757228 -0.001219519 -0.001373420 0.002148546 -0.000110220 -0.001858769 -0.001914988 -0.003492958 -0.000531844 -0.001513321 0.006248534 -0.001000272 0.000632708 -0.003006858 -0.004042270 0.000519125 0.001517894 0.002292532 0.005185276 -0.001028241 0.002606125 -0.002880388 0.003739567 -0.000703032 -0.003971688 0.001869230 0.002940961 0.001414662 0.002371089 -0.000135218 0.002564912 -0.001049581 0.003086943 0.000259927 0.000038857 -0.003045920 -0.008082030 0.000440259 0.006926818 0.007256149 -0.004458884 -0.001655809 -0.002956038 -0.009914326 0.004387450 -0.001050682 0.009265478 -0.000464118 -0.005605736 0.002493910 -0.000562491 -0.004728222 0.002192924 0.000084551 -0.002111558 0.002523862 0.000108869 -0.003326445 -0.001469844 -0.006341503 -0.003575812 0.000539158 -0.002481475 -0.000504785 0.000446111 -0.002144735 -0.001779732 -0.001380768 0.001833585 0.003233288 -0.000547731 0.056328662 0.009472617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.38508793051 -1062.38510649376 -0.000018563253 -1062.38510646879 0.000000024964 -1062.38510655747 -0.000000088680 -1062.38510657654 -0.000000019065 -1062.38510658086 -0.000000004323 -1062.38510658101 -0.000000000150 -1062.38510658105 -0.000000000036 -1062.38510658101 0.000000000039 -1062.38510658 9 1.057313103003e+03 -6.327637692630e+03 2.282720133250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803051 -18.735281 -14.043875 -14.024056 -14.013980 -13.986380 -13.960697 -13.942837 -10.007784 -10.005219 -9.977761 -9.976734 -9.971559 -9.966835 -9.957900 -9.949969 -9.929678 -9.920732 -9.918458 -9.914028 -9.913886 -9.873061 -9.872544 -0.987042 -0.948903 -0.921426 -0.863068 -0.856666 -0.832249 -0.791385 -0.772007 -0.765014 -0.709613 -0.689646 -0.677548 -0.672481 -0.664851 -0.626394 -0.612080 -0.589228 -0.560371 -0.553680 -0.548851 -0.515271 -0.504007 -0.493868 -0.484617 -0.468236 -0.456467 -0.452915 -0.451505 -0.446155 -0.431170 -0.428236 -0.424267 -0.416649 -0.399483 -0.394776 -0.388069 -0.383050 -0.373205 -0.371284 -0.358627 -0.355820 -0.348722 -0.343911 -0.340618 -0.332224 -0.329546 -0.323953 -0.323092 -0.312376 -0.304768 -0.297107 -0.294662 -0.288855 -0.242763 -0.237434 -0.214630 -0.212247 -0.207213 -0.205552 -0.189931 -0.171993 -0.160106 -0.056056 -0.041643 -0.026157 -0.015255 0.033544 0.057558 0.063298 0.065006 0.069656 0.078354 0.081400 0.090907 0.091575 0.099291 0.108272 0.109368 0.111716 0.117527 0.123551 0.128254 0.130254 0.138327 0.140486 0.141782 0.144186 0.154159 0.158871 0.161507 0.171358 0.175543 0.177829 0.182282 0.189227 0.192971 0.198842 0.200437 0.206528 0.210115 0.212725 0.219375 0.220172 0.222639 0.236966 0.249617 0.256204 0.258777 0.261373 0.263507 0.272360 0.274006 0.274632 0.282199 0.297442 0.298241 0.304048 0.307704 0.309394 0.314596 0.326288 0.327616 0.336007 0.340608 0.348737 0.350625 0.359730 0.368435 0.371218 0.376704 0.380675 0.393274 0.395243 0.403356 0.404818 0.406214 0.411783 0.416839 0.428732 0.431285 0.436467 0.446933 0.450254 0.469051 0.472259 0.482551 0.497265 0.504566 0.506820 0.517577 0.520696 0.528196 0.532894 0.545226 0.567066 0.572168 0.594999 0.602519 0.603631 0.610170 0.621577 0.629130 0.642421 0.649090 0.656229 0.667313 0.677965 0.690169 0.704474 0.717277 0.728895 0.748803 0.763002 0.774678 0.794888 0.818917 0.838078 0.854386 0.869486 0.869583 0.875050 0.884511 0.891572 0.907061 0.909412 0.916595 0.935321 0.941179 0.958482 0.961661 0.963781 0.967655 0.992915 0.996687 1.000855 1.020136 1.032049 1.038929 1.050584 1.060832 1.076259 1.083372 1.092383 1.110728 1.119719 1.133109 1.142768 1.152271 1.165366 1.174680 1.185995 1.191962 1.215983 1.243306 1.262196 1.298777 1.313412 1.338639 1.355836 1.377889 1.409807 1.417175 1.496176 1.518567 1.524827 1.577949 1.665609 1.814174 22.303515 22.424386 22.434148 22.477040 22.510387 22.535024 22.551326 22.562651 22.569608 22.585388 22.642776 22.655909 22.659501 22.697974 22.776361 31.473500 31.475938 31.489545 31.571815 31.594641 31.597583 41.547654 41.560564 29.115507 29.117618 22.047287 22.045307 22.045627 22.046277 22.046082 22.046397 15.957502 15.958771 15.956426 15.957170 15.958718 15.962398 15.955921 15.957783 15.957465 15.955745 15.953071 15.954347 15.954234 15.955611 15.955105 2.492190 2.474559 1.796131 2.094489 1.889549 1.894823 1.705055 1.939491 1.935903 1.663507 1.676973 1.604311 1.562890 1.694248 1.650696 1.352669 1.740420 1.568060 1.593543 1.613343 1.423151 1.539905 1.482597 1.544666 1.387593 1.469200 1.092983 1.426836 1.523880 1.416854 1.423694 1.102222 1.562662 1.709114 1.274743 1.234859 1.151094 1.115877 1.294955 1.565645 1.166020 1.363780 1.264635 1.792146 1.300326 1.299399 1.276940 1.477268 1.398436 1.321008 1.288159 2.215144 1.533162 1.236651 1.884691 1.784846 1.888061 2.248356 1.931592 1.793014 1.853950 1.793214 1.473722 1.592671 2.116163 1.980694 2.036527 1.208702 1.349918 1.875288 1.592559 1.663537 1.729866 1.430001 1.323808 1.506154 1.451634 1.256977 1.233682 1.323396 1.196969 1.191941 1.299302 1.414976 1.285995 1.201144 1.232875 2.089667 1.369182 1.146181 1.587980 1.698195 1.464343 1.222790 1.282046 1.653361 1.276338 1.634182 1.547585 1.397253 1.399445 1.516056 1.656202 1.434682 1.487544 1.531977 1.367806 1.810038 1.667861 1.400194 1.432721 1.469241 1.455440 1.652881 1.557861 1.689342 1.515811 1.535498 1.523807 1.831915 1.901062 1.397405 1.694804 1.700784 2.309189 1.478726 1.908315 1.801457 1.532972 1.975657 2.151495 2.083638 1.780054 1.939190 1.978503 2.330576 1.923427 2.285161 2.652702 2.207303 2.358105 2.359619 2.126258 1.605518 2.079866 2.248370 2.612970 3.229819 2.113268 2.668631 2.524807 1.986301 2.249761 2.540265 2.047424 2.151721 2.814319 2.462644 2.094531 2.423686 2.220201 2.227209 2.206491 2.270261 2.379016 2.138779 2.531392 2.404768 2.179804 2.172903 2.342861 2.339990 2.564938 2.535157 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85930 0.94839 0.90960 1.07731 1.05333 1.29722 0.27720 0.22774 0.44657 1.13254 0.85917 0.97579 0.85864 1.19324 1.14370 1.03632 0.33983 0.32124 0.38432 1.15913 0.83105 0.80622 0.76340 1.02675 1.11190 0.95249 0.20861 0.34074 0.11842 1.15967 0.83046 0.86954 0.74477 0.96655 0.99179 0.98889 0.24164 0.19287 0.11139 1.15962 0.83050 0.87060 0.72573 0.97655 0.92553 1.06843 0.22253 0.10431 0.29058 1.15905 0.83133 0.81900 0.73583 1.11671 1.06335 0.97978 0.38295 0.32294 0.22207 1.15906 0.83137 0.82022 0.72476 1.12617 1.03122 0.99689 0.44069 0.29421 0.19103 1.15919 0.83116 0.82099 0.67337 0.94500 0.95038 1.18133 0.07319 0.06089 0.43101 1.17459 0.81388 0.74917 0.48334 0.85154 0.81945 0.80327 0.05696 0.05391 0.00625 1.17427 0.81423 0.72807 0.68045 0.89298 0.89350 0.91730 0.17864 0.18407 0.22236 1.17425 0.81420 0.72816 0.68904 0.90021 0.91964 0.89407 0.17487 0.21418 0.19371 1.17438 0.81393 0.75463 0.41140 0.85886 0.88899 0.82049 -0.13414 -0.15229 0.21095 1.17444 0.81435 0.78338 0.16964 0.84358 0.84710 0.83766 0.10081 0.06344 0.14238 1.17431 0.81398 0.74600 0.54561 0.90099 0.92851 0.81291 0.04439 0.22134 0.27131 1.17444 0.81437 0.78101 0.24385 0.81093 0.82835 0.89035 0.13945 0.12292 0.22243 1.17436 0.81402 0.74888 0.55318 0.93880 0.89761 0.78591 0.15406 0.07324 0.23978 1.17446 0.81398 0.77612 0.31086 0.78530 0.93383 0.81387 0.00919 -0.13300 0.18161 1.17441 0.81412 0.75544 0.52956 0.91178 0.93292 0.75994 -0.07352 0.14382 0.24377 1.17435 0.81409 0.74935 0.57734 0.94351 0.89742 0.78487 0.10011 0.11769 0.23026 1.17433 0.81413 0.74063 0.65822 0.92220 0.73859 0.95243 0.14592 0.08884 0.16251 1.17453 0.81408 0.78590 0.24182 0.89204 0.83842 0.75069 0.09458 0.03345 0.16934 1.17424 0.81438 0.73286 0.69798 0.76942 0.97605 0.94466 0.07867 0.21596 0.20452 1.17424 0.81443 0.73298 0.71116 0.89538 0.84329 0.95334 0.15142 0.12027 0.23149 0.50797 0.25719 0.51025 0.25889 0.51219 0.27541 0.50875 0.25180 0.51094 0.27843 0.51096 0.26944 0.51346 0.21748 0.51325 0.22775 0.51495 0.25220 0.50997 0.22360 0.48734 0.18031 0.48832 0.16853 0.49167 0.19369 0.49083 0.18994 0.51055 0.25352 0.50965 0.26162 0.51080 0.26358 0.51060 0.26488 0.50261 0.21280 0.51569 0.23548 0.50956 0.25008 0.51012 0.25459 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 42 43 44 45 O O N N N N N N 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 -0.229006 -0.244782 -0.318721 -0.097562 -0.174386 -0.633011 -0.615631 -0.126521 0.187648 -0.685882 -0.702328 0.352820 0.223213 -0.459352 -0.028088 -0.379835 0.333770 -0.192260 -0.388987 -0.397806 0.205144 -0.608759 -0.628010 0.234842 0.230862 0.212393 0.239448 0.210626 0.219596 0.269062 0.258995 0.232848 0.266429 0.332352 0.343145 0.314640 0.319230 0.235931 0.228735 0.225617 0.224517 0.284585 0.248829 0.240355 0.235295 0.00000 3.14883554e-01 -9.70036054e-01 7.77995496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8004 -2.4656 1.9775 3.2604 -150.3719 -117.3215 -132.4726 -25.6372 0.5943 -3.9767 -16.9832 16.0672 0.9161 -25.6372 0.5943 -3.9767 -67.0238 36.3565 59.3685 0.2640 -134.6491 41.2383 -22.7021 18.6205 21.9338 3.5322 -9898.3032 -2292.9988 -1025.4375 -218.9834 -98.2505 267.9691 99.2094 -197.1809 230.3476 -1642.7335 -1767.5148 -593.9790 -67.5668 -100.2002 65.9516 0 -1062.3851066 4.189E-9 8.6E-6 -12.6266142,11.9455375,0.6810766,-19.0606099,0.441824,-2.956545 C01 [X(C15H22N6O2)] 0.3148836 -0.9700361 0.7779955 @ 0.000005242 -0.000033963 0.000009622 -0.000005005 -0.000012048 0.000007174 0.000007627 -0.000007801 -0.000007769 -0.000005625 0.000036110 0.000021138 0.000006950 0.000004707 0.000013307 -0.000012630 -0.000000888 -0.000005881 0.000005329 0.000009620 0.000000226 0.000005563 -0.000008405 -0.000005526 -0.000011358 -0.000029883 -0.000003545 0.000003403 0.000003319 -0.000001294 0.000001346 0.000000359 0.000001776 0.000004079 0.000012974 -0.000000303 -0.000009393 -0.000002019 0.000007088 0.000000594 -0.000004490 0.000002314 0.000014036 -0.000005388 -0.000032124 0.000002822 -0.000007283 0.000002596 0.000000608 0.000006598 -0.000014286 0.000003142 -0.000002984 0.000004345 -0.000000076 0.000002495 0.000002066 -0.000008721 0.000039726 -0.000019956 0.000010286 0.000005836 0.000008631 -0.000006829 -0.000003297 -0.000004204 -0.000005669 -0.000000484 0.000004768 0.000000840 -0.000003094 -0.000001017 -0.000000341 0.000003439 -0.000000928 0.000001326 0.000003184 0.000001822 0.000002693 0.000002266 -0.000004382 -0.000004321 0.000004044 -0.000001417 -0.000002066 -0.000000133 0.000001438 0.000000218 0.000000859 -0.000000851 -0.000001851 0.000001961 -0.000002323 0.000000946 0.000001019 -0.000000807 0.000002012 -0.000000610 0.000000893 -0.000000325 -0.000000285 0.000001470 0.000001487 -0.000003112 0.000000723 -0.000002376 0.000000490 -0.000001075 -0.000003029 0.000001941 -0.000000024 -0.000002676 -0.000000489 0.000001785 0.000000052 -0.000001865 0.000005691 -0.000000600 -0.000000177 0.000001852 -0.000000134 -0.000001161 0.000002347 -0.000001804 -0.000000147 0.000001922 0.000007010 -0.000007950 0.000001747 -0.000001827 -0.000005440 -0.000001074 -0.000000952 0.000002449 0.000002045 296.1994999999998 AuxInfo=1/0/N:10,11,22,23,18,16,19,14,20,12,17,21,15,13,9,7,6,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,22.1/rA:45OO1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s12;s4s5s7;s12;s1s14;s16;s17s18;s1;s2s8s20;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s18;s19;s6;s6;s7;s7;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000284227 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H22N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1994999999998 0 1 AuxInfo=1/0/N:10,11,22,23,18,16,19,14,20,12,17,21,15,13,9,7,6,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,22.1/rA:45OO1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s12;s4s5s7;s12;s1s14;s16;s17s18;s1;s2s8s20;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s18;s19;s6;s6;s7;s7;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18411.inp" -scrdir="/scratch/" chk=000284227-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 000284227 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 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 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| 0.000151 0.000050 0.082810 0.025838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.503710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.2193175049 274 640 274 85 85 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 45 45 45 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 0 0 0 0 296.1994999999998 AuxInfo=1/0/N:10,11,22,23,18,16,19,14,20,12,17,21,15,13,9,7,6,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,22.1/rA:45OO1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s12;s4s5s7;s12;s1s14;s16;s17s18;s1;s2s8s20;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s18;s19;s6;s6;s7;s7;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677116 0.000000 4.960997 7.483262 0.000000 6.880651 9.170331 2.481043 0.000000 6.907711 9.216888 2.408095 2.457183 0.000000 5.591675 7.930124 2.377234 4.176429 2.331395 0.000000 8.481938 10.607690 4.086432 2.345124 2.331572 4.638842 0.000000 3.694724 2.332565 7.413394 8.592949 8.777503 7.957454 9.755183 0.000000 5.904698 8.361727 1.548066 1.470477 2.866412 3.763155 3.670830 8.129130 0.000000 6.874720 9.450764 2.515939 2.475119 3.556977 4.352841 4.361548 9.467100 1.554759 0.000000 5.386272 7.676530 2.519309 2.438892 4.234124 4.883295 4.749180 7.410773 1.540845 2.547180 0.000000 3.769119 6.402470 1.443397 3.800117 3.714223 2.788389 5.506806 6.705484 2.610607 3.332836 2.943819 0.000000 5.738510 8.153158 1.389436 2.797490 1.340092 1.380627 3.529477 7.971921 2.503477 3.257239 3.748840 2.466024 0.000000 2.497637 5.049861 2.464145 4.509243 4.513573 3.498413 6.143997 5.291796 3.513885 4.538167 3.376825 1.419727 3.339030 0.000000 7.290804 9.554338 2.715120 1.327980 1.412148 3.589069 1.385005 8.924938 2.386933 3.203987 3.612456 4.147077 2.320358 4.879606 0.000000 4.231577 6.897620 2.488498 4.767146 4.588814 3.374295 6.498934 7.605011 3.423069 3.536609 3.781701 1.416132 3.331554 2.458981 5.121785 0.000000 1.402605 4.077724 3.761121 5.871550 5.851002 4.511085 7.556681 4.896967 4.766967 5.602548 4.438009 2.450453 4.609376 1.415194 6.281535 2.832664 0.000000 3.677917 6.205862 3.776224 6.070559 5.908979 4.415634 7.846446 7.319237 4.700587 4.833042 4.750445 2.446091 4.603681 2.826809 6.470393 1.417103 2.440824 0.000000 2.376994 4.814051 4.277537 6.543011 6.448648 4.903165 8.313349 6.068987 5.259090 5.728762 5.033322 2.834304 5.131752 2.458986 6.969194 2.456346 1.419009 1.406745 0.000000 1.455779 2.463483 5.178536 6.740051 6.845118 5.830120 8.151104 2.482934 6.028237 7.240560 5.443686 4.294983 5.853619 2.876191 7.107354 5.125180 2.437872 4.877063 3.708681 0.000000 2.420210 1.263023 6.723819 8.218335 8.327324 7.257895 9.566217 1.394951 7.545204 8.758124 6.864763 5.810680 7.362081 4.398541 8.583764 6.538297 3.735765 6.096038 4.787183 1.545698 0.000000 4.886155 2.793391 8.880772 10.042511 10.232042 9.367566 11.172881 1.473563 9.585410 10.912241 8.812816 8.132210 9.431456 6.713432 10.378534 8.964311 6.189806 8.562498 7.246067 3.854302 2.468159 0.000000 4.339981 3.699071 7.041140 7.853087 8.138159 7.671054 8.828590 1.470975 7.621075 9.068426 6.933726 6.608815 7.521811 5.270743 8.147915 7.711923 5.268511 7.694126 6.599217 2.907045 2.545167 2.496077 0.000000 7.693962 10.203312 3.474222 2.675818 4.248886 5.370131 4.502631 10.112966 2.179009 1.103781 2.810889 4.323051 4.188555 5.421593 3.575538 4.550603 6.480858 5.777504 6.636667 7.986852 9.475949 11.541957 9.636662 0.000000 7.419099 10.031454 2.732435 2.762394 3.125736 3.980817 4.101244 10.061038 2.196529 1.104707 3.506604 3.690882 2.999179 5.005174 3.032343 3.799212 6.100393 5.164766 6.170654 7.802480 9.342520 11.522966 9.650754 1.788990 0.000000 6.517478 9.131415 2.808502 3.440992 4.340165 4.616208 5.413650 9.404516 2.212061 1.105366 2.779711 3.132657 3.744230 4.368119 4.185922 2.945660 5.205573 4.094503 5.096669 7.084142 8.566687 10.818363 9.171017 1.794297 1.803853 0.000000 6.366843 8.552336 3.464479 2.635795 4.836997 5.809728 4.889215 8.185827 2.149279 2.770994 1.102344 4.010865 4.581340 4.467072 3.950814 4.728014 5.476060 5.689014 6.020890 6.369548 7.725712 9.547301 7.628932 2.580574 3.785165 3.107374 0.000000 4.881543 7.236377 2.802796 3.419219 4.908743 5.109632 5.732735 7.283871 2.209314 2.806130 1.103674 2.696403 4.172557 3.108663 4.507752 3.230917 3.889440 3.985875 4.275918 5.188427 6.573191 8.649781 7.020852 3.182098 3.811654 2.583641 1.796940 0.000000 4.939565 7.026708 2.768780 2.687678 4.340880 4.953250 4.760345 6.511457 2.184051 3.509181 1.103222 3.123174 3.880489 3.114003 3.724852 4.229103 4.209196 5.083181 5.084580 4.732085 6.106122 7.910085 5.924566 3.809962 4.352843 3.802750 1.783415 1.802372 0.000000 2.811850 5.015807 2.644123 4.230973 4.324095 3.675584 5.690777 4.769912 3.549596 4.844998 3.344876 2.160072 3.361582 1.093175 4.555027 3.433734 2.203741 3.919443 3.464213 2.601333 4.131953 6.236759 4.492772 5.634692 5.321388 4.896079 4.382975 3.377945 2.758509 0.000000 5.325703 7.989830 2.715743 4.734855 4.491917 3.486297 6.378033 8.670800 3.424011 3.079929 4.061120 2.176484 3.378091 3.447503 5.033383 1.094345 3.926976 2.191019 3.450351 6.196577 7.626102 10.043608 8.716174 4.093341 3.145467 2.419401 4.866449 3.594893 4.713346 4.327741 0.000000 4.542026 6.914874 4.663171 6.897877 6.698544 5.158893 8.667629 8.230717 5.495100 5.362827 5.586924 3.438755 5.422001 3.922102 7.293056 2.178933 3.431832 1.095299 2.165714 5.837378 6.952136 9.408399 8.697572 6.266001 5.624567 4.493923 6.442249 4.755662 6.034012 5.014718 2.523154 0.000000 2.548766 4.507477 5.370766 7.616677 7.523080 5.884902 9.397471 6.132825 6.324156 6.751588 6.000907 3.927735 6.200691 3.437963 8.058248 3.458223 2.166195 2.192088 1.093755 4.001288 4.767655 7.148061 6.884166 7.630231 7.206700 6.052233 6.948263 5.177319 6.020264 4.357792 4.370437 2.523551 0.000000 6.392571 8.592184 3.280874 4.713308 2.480954 1.016585 4.677637 8.521357 4.545835 5.093668 5.749636 3.800961 2.049595 4.422018 3.871023 4.348719 5.402642 5.342962 5.809801 6.538746 7.902799 9.900123 8.177707 6.057236 4.572171 5.454537 6.624057 6.062742 5.777283 4.485508 4.376640 6.027849 6.746775 0.000000 4.979006 7.356351 2.605702 4.801796 3.264355 1.016510 5.563071 7.658120 4.107305 4.613635 5.043080 2.457623 2.103510 3.107170 4.419376 2.774951 3.867412 3.606679 4.084734 5.425975 6.816627 9.036079 7.559265 5.693038 4.347687 4.636712 6.043996 5.052292 5.138045 3.534846 3.024033 4.313485 5.012181 1.771121 0.000000 9.004750 11.073187 4.711765 2.551772 3.269598 5.564519 1.015424 10.112595 4.003395 4.655703 4.867277 6.117748 4.373564 6.709316 2.079100 7.123931 8.119849 8.463799 8.907668 8.612178 9.996954 11.507449 9.111774 4.564165 4.536532 5.739934 4.788855 5.916987 4.870872 6.207985 7.005040 9.289176 9.986797 5.666885 6.450906 0.000000 8.909734 10.982935 4.608331 3.251904 2.460031 4.648617 1.015126 10.106215 4.460260 5.110567 5.619869 5.995218 3.771560 6.611188 2.074763 6.966748 8.007139 8.301623 8.764943 8.556129 9.943117 11.506247 9.172299 5.346598 4.693269 6.130100 5.848364 6.561244 5.585084 6.146861 6.832846 9.111263 9.840371 4.465664 5.638125 1.775292 0.000000 2.112583 3.207701 4.914088 6.154016 6.627815 5.972381 7.683986 2.757049 5.504186 6.776811 4.720035 4.192768 5.734602 2.838741 6.672019 5.150974 2.737854 5.080950 4.053768 1.110215 2.197321 4.155106 2.783226 7.408589 7.444586 6.680290 5.550501 4.533035 3.919398 2.375960 6.177781 6.081285 4.477358 6.732609 5.693663 8.034216 8.188687 0.000000 2.115060 3.156808 4.880861 6.448654 6.235704 5.177164 7.590605 2.803395 5.883816 7.163682 5.549816 4.167824 5.311725 2.810795 6.618481 5.131408 2.728483 5.071721 4.051980 1.111280 2.191292 4.201996 2.916858 7.964726 7.596861 7.128682 6.523646 5.460733 4.806651 2.336830 6.155171 6.075032 4.485071 5.772143 4.856851 8.125229 7.887089 1.802135 0.000000 5.592786 3.559912 9.374375 10.506282 10.518328 9.645148 11.433874 2.130905 10.149045 11.521875 9.487559 8.702243 9.784158 7.295382 10.722855 9.586631 6.856194 9.240027 7.947516 4.498684 3.210366 1.106596 2.797904 12.178763 12.064365 11.492452 10.244146 9.405242 8.549484 6.749386 10.653750 10.103944 7.881777 10.078342 9.359262 11.795713 11.681905 4.880570 4.600723 0.000000 5.528983 3.545829 9.360306 10.323436 10.743727 10.060218 11.508528 2.132788 9.910194 11.248698 9.006219 8.666352 9.994755 7.262933 10.754485 9.531047 6.796730 9.164035 7.866493 4.469863 3.190878 1.107168 2.768413 11.791417 11.931490 11.170503 9.638775 8.862099 8.076353 6.741065 10.600226 10.016954 7.783744 10.629074 9.773297 11.752744 11.902127 4.523531 4.926534 1.799283 0.000000 4.774913 2.280298 9.199515 10.562091 10.697983 9.639733 11.804946 2.096908 9.970287 11.210777 9.193833 8.304033 9.793105 6.892949 10.921028 8.983912 6.155627 8.415185 7.042716 4.031480 2.494489 1.100402 3.415013 11.882046 11.822288 11.013666 9.966989 8.906821 8.372564 6.580564 10.076817 9.170416 6.782768 10.205191 9.199342 12.183135 12.146926 4.492093 4.505303 1.800874 1.800173 0.000000 3.904816 3.965233 6.016165 6.838339 7.040975 6.621384 7.777446 2.140086 6.636550 8.103232 6.069623 5.675506 6.443996 4.392933 7.079063 6.851666 4.603118 6.972657 5.994309 2.461098 2.710860 3.434481 1.100262 8.700483 8.637141 8.258239 6.815502 6.229250 5.064563 3.525961 7.818885 8.016151 6.427323 7.123786 6.566123 8.104071 8.110371 2.270774 2.209768 3.717199 3.818644 4.224941 0.000000 4.864846 4.268155 7.343040 7.897378 8.500197 8.261060 8.970902 2.142594 7.709288 9.154754 6.849854 6.975684 7.944425 5.686134 8.330003 8.095177 5.738411 8.115906 7.055642 3.490649 3.176015 2.894279 1.108863 9.611260 9.827687 9.272117 7.412252 6.960003 5.813409 4.890266 9.076200 9.118164 7.354040 8.821064 8.193395 9.135796 9.403478 3.040227 3.708429 3.351348 2.730568 3.835117 1.791348 0.000000 5.236031 4.386549 7.753361 8.482431 8.597970 8.159127 9.207922 2.115740 8.380246 9.864433 7.801864 7.412360 8.078168 6.104957 8.648350 8.553308 6.158227 8.575063 7.493186 3.810835 3.337384 2.668951 1.106014 10.441320 10.379363 10.035626 8.490105 7.971419 6.768188 5.274655 9.539316 9.583938 7.775167 8.551709 8.105956 9.500166 9.456736 3.816861 3.596904 2.516972 2.967825 3.692123 1.777625 1.791817 0.000000 C15H22N6O2 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 0 0 0 0 296.1994999999998 AuxInfo=1/0/N:10,11,22,23,18,16,19,14,20,12,17,21,15,13,9,7,6,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,22.1/rA:45OO1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s12;s4s5s7;s12;s1s14;s16;s17s18;s1;s2s8s20;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s18;s19;s6;s6;s7;s7;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3999092 0.1228256 0.1065426 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= 16653 NPrTT= 84804 LenC2= 13909 LenP2D= 43081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1061.88711302162 -1062.03235456740 -0.145241545782 -1062.11961440313 -0.087259835724 -1061.47252913042 0.647085272705 -1062.33635243680 -0.863823306382 -1062.37383392148 -0.037481484678 -1062.38451181900 -0.010677897513 -1062.38510690305 -0.000595084053 -1062.38517599114 -0.000069088092 -1062.38518414247 -0.000008151325 -1062.38508712964 0.000097012823 -1062.38509131189 -0.000004182243 -1062.38508820739 0.000003104494 -1062.38509206641 -0.000003859020 -1062.38509217612 -0.000000109703 -1062.38509217726 -0.000000001145 -1062.38509217747 -0.000000000212 -1062.38509217757 -0.000000000102 -1062.38509217753 0.000000000045 -1062.38509218 19 1.057313233389e+03 -6.327638036823e+03 2.282720393752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.24D+02 8.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.34D+02 2.41D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 4.95D-01 4.91D-02. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.78D-04 1.22D-03. 87 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.10D-08 1.96D-05. 11 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.39D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.52D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 641 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.709 25.715 241.716 -1.425 0.190 160.710 417.885 71.787 464.155 -7.035 3.149 285.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6518.300S 2018-03-30T05:29:34.000+02:00 -18.80304 -18.73528 -14.04389 -14.02404 -14.01398 -13.98637 -13.96070 -13.94282 -10.00779 -10.00521 -9.97776 -9.97673 -9.97155 -9.96683 -9.95789 -9.94997 -9.92968 -9.92072 -9.91845 -9.91402 -9.91388 -9.87307 -9.87255 -0.98704 -0.94891 -0.92142 -0.86307 -0.85666 -0.83224 -0.79138 -0.77200 -0.76501 -0.70961 -0.68964 -0.67755 -0.67248 -0.66485 -0.62640 -0.61209 -0.58922 -0.56037 -0.55368 -0.54885 -0.51526 -0.50401 -0.49386 -0.48461 -0.46824 -0.45646 -0.45291 -0.45150 -0.44615 -0.43117 -0.42823 -0.42427 -0.41665 -0.39948 -0.39478 -0.38807 -0.38305 -0.37321 -0.37129 -0.35863 -0.35582 -0.34872 -0.34391 -0.34062 -0.33223 -0.32955 -0.32396 -0.32309 -0.31238 -0.30477 -0.29711 -0.29466 -0.28885 -0.24276 -0.23743 -0.21463 -0.21225 -0.20722 -0.20555 -0.18993 -0.17199 -0.16009 -0.05605 -0.04165 -0.02616 -0.01525 0.03356 0.05756 0.06330 0.06501 0.06966 0.07836 0.08140 0.09091 0.09157 0.09929 0.10827 0.10937 0.11171 0.11753 0.12355 0.12825 0.13025 0.13833 0.14048 0.14178 0.14419 0.15416 0.15887 0.16149 0.17136 0.17555 0.17783 0.18229 0.18922 0.19297 0.19884 0.20043 0.20653 0.21011 0.21272 0.21938 0.22019 0.22263 0.23697 0.24962 0.25621 0.25878 0.26138 0.26352 0.27238 0.27400 0.27463 0.28223 0.29744 0.29824 0.30406 0.30773 0.30944 0.31460 0.32629 0.32762 0.33603 0.34062 0.34873 0.35064 0.35975 0.36847 0.37122 0.37671 0.38068 0.39331 0.39528 0.40340 0.40482 0.40622 0.41179 0.41687 0.42874 0.43133 0.43647 0.44700 0.45029 0.46906 0.47226 0.48255 0.49727 0.50457 0.50681 0.51762 0.52072 0.52822 0.53289 0.54524 0.56706 0.57218 0.59500 0.60252 0.60363 0.61017 0.62156 0.62914 0.64240 0.64907 0.65622 0.66732 0.67794 0.69016 0.70450 0.71727 0.72889 0.74881 0.76301 0.77469 0.79489 0.81892 0.83807 0.85439 0.86950 0.86959 0.87504 0.88450 0.89157 0.90707 0.90942 0.91660 0.93532 0.94119 0.95849 0.96167 0.96378 0.96766 0.99293 0.99667 1.00086 1.02013 1.03206 1.03894 1.05057 1.06084 1.07627 1.08336 1.09238 1.11073 1.11971 1.13310 1.14277 1.15227 1.16536 1.17468 1.18599 1.19196 1.21599 1.24331 1.26219 1.29878 1.31342 1.33865 1.35588 1.37787 1.40981 1.41716 1.49619 1.51861 1.52489 1.57794 1.66561 1.81416 22.30352 22.42439 22.43415 22.47705 22.51039 22.53503 22.55133 22.56265 22.56961 22.58539 22.64278 22.65591 22.65950 22.69798 22.77637 31.47350 31.47593 31.48955 31.57183 31.59466 31.59759 41.54765 41.56057 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 42 43 44 45 O O N N N N N N 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 -0.228998 -0.244805 -0.318745 -0.097744 -0.174539 -0.633041 -0.615599 -0.126563 0.188069 -0.685979 -0.702535 0.352837 0.223332 -0.459073 -0.028046 -0.380248 0.333759 -0.192270 -0.388984 -0.397741 0.205165 -0.608752 -0.628086 0.234854 0.230885 0.212413 0.239483 0.210653 0.219621 0.269043 0.259087 0.232848 0.266427 0.332350 0.343162 0.314626 0.319224 0.235920 0.228737 0.225609 0.224531 0.284596 0.248828 0.240377 0.235308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N N N C C C C C C C C C C C C C C C -0.228998 -0.244805 -0.318745 -0.097744 -0.174539 0.042471 0.018252 -0.126563 0.188069 -0.007826 -0.032778 0.352837 0.223332 -0.190031 -0.028046 -0.121161 0.333759 0.040578 -0.122556 0.066917 0.205165 0.125983 0.096428 0.00000 4.03743576e-01 -1.09980612e+00 5.22350351e-01 2.61708919e+02 2.57147033e+01 2.41716168e+02 -1.42459348e+00 1.90098411e-01 1.60709935e+02 -3.8325 0.0004 0.0006 0.0006 2.5475 7.5155 14.5992 25.9273 28.6108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3791 25.7746 28.5900 45.9059 49.7827 65.8187 80.1298 96.8668 100.1402 124.3954 143.7243 177.9077 190.3653 192.8333 223.5958 230.9811 239.3924 242.0092 246.6398 269.1166 273.0272 292.3244 307.3449 320.4255 360.5376 362.3019 367.9812 403.8410 415.8808 431.3419 456.4742 485.2657 503.5677 507.9954 518.2199 521.9367 536.1422 546.6056 554.0404 570.3144 604.0785 610.3134 627.7555 668.6870 687.9259 702.2344 724.1438 786.0839 801.1174 812.5071 845.3659 858.4288 873.2569 905.4138 911.3340 944.8602 947.8604 980.8492 981.3490 982.2432 993.6259 1002.3401 1027.5080 1053.8968 1054.9336 1081.6867 1092.1172 1104.7216 1120.0282 1128.3215 1131.1461 1141.9914 1166.2302 1184.1757 1195.2237 1226.0922 1242.9395 1247.5154 1279.7614 1290.7487 1335.3193 1362.3932 1378.0267 1384.5331 1390.3329 1401.0217 1414.3353 1422.9609 1446.6679 1448.2822 1449.6430 1458.2552 1460.4206 1469.1382 1472.1694 1475.7271 1477.4525 1482.2169 1488.6033 1505.8625 1529.9040 1568.2512 1585.7595 1599.0977 1605.1540 1616.1586 1621.1920 2936.4714 2961.4535 2970.5198 2980.9623 2995.3414 2997.4656 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