Gaussian 09 GINC-KIMIK2071 CBGUSER 000272533 EM64L-G09RevD.01 14-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 196.11859999999996 0 1 AuxInfo=1/0/N:15,7,8,10,11,13,6,12,14,9,4,5,3,2,1/E:(2,3)(4,5)/CRV:9.3,13.1/rA:33OOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s4s5s6;s7;s8;s1s10s11;s4;s3s5s13;s1;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5377.inp" -scrdir="/scratch/" chk=000272533.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 000272533 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 13 15 15 15 12 15 5 30 14 9 13 27 9 14 7 8 9 16 10 17 18 11 19 20 21 12 22 23 12 24 25 26 14 28 29 31 32 33 1.4521 1.4363 1.4066 1.0175 1.2005 1.5068 1.497 1.0266 1.5158 1.4612 1.5413 1.5389 1.5505 1.1226 1.5315 1.1093 1.1053 1.5313 1.1076 1.1076 1.1236 1.5375 1.1081 1.1044 1.5359 1.106 1.1089 1.1094 1.5265 1.1071 1.1161 1.0938 1.0933 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 9 9 13 2 2 9 7 7 7 8 8 9 6 6 6 10 10 17 6 6 6 11 11 19 4 4 4 5 5 6 7 7 7 12 12 22 8 8 8 12 12 24 1 1 1 10 10 11 4 4 4 14 14 28 3 3 5 1 1 1 31 31 32 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 30 13 27 27 9 14 14 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 5 6 21 6 21 21 12 22 23 22 23 23 12 24 25 24 25 25 10 11 26 11 26 26 14 28 29 28 29 29 5 13 13 31 32 33 32 33 33 114.8493 103.2213 107.6051 109.8693 109.6353 110.7924 113.3959 108.7059 110.4535 109.3838 108.939 113.3799 107.9563 106.5656 110.8985 109.4675 110.5079 110.0273 109.6327 106.199 110.8516 109.8422 109.9476 109.4446 109.8927 106.7744 104.3044 112.6734 110.2526 114.3135 106.2133 108.8312 110.7583 110.7052 110.2712 108.9577 110.3248 105.6998 110.7472 110.7551 110.9028 109.7675 109.2407 105.2803 109.2602 102.6345 109.4805 112.1288 111.3415 111.6127 107.2058 113.1645 108.2832 111.9921 109.626 106.4962 124.5398 128.7255 106.4821 110.7398 110.7097 102.677 111.2363 110.6148 110.5657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 30 30 13 13 13 27 27 27 9 9 9 27 27 27 2 2 2 14 14 14 2 2 9 9 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 28 28 29 29 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 15 15 15 5 5 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 11 26 31 32 33 9 14 5 6 21 5 6 21 14 28 29 14 28 29 4 6 21 4 6 21 3 13 3 13 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 4 5 21 4 5 21 4 5 21 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 1 11 26 1 11 26 1 11 26 1 10 26 1 10 26 1 10 26 3 5 3 5 3 5 80.4001 -160.4399 -41.7751 59.4835 -64.3808 177.5867 -144.9658 92.482 21.0987 -103.4433 134.7529 -98.2112 137.2467 15.443 -10.6291 -134.6084 107.5753 108.83 -15.1493 -132.9656 -149.7296 -26.244 93.7719 -24.4898 98.9959 -140.9882 -43.4916 141.8525 -167.1918 18.1522 57.441 -64.1453 179.231 -177.0946 61.3191 -55.3046 -60.9732 177.4404 60.8167 -57.5767 -178.6516 64.1309 179.2515 58.1767 -59.0408 61.436 -59.6389 -176.8564 -68.5967 172.5496 54.0081 55.1614 -63.6922 177.7662 173.7822 54.9286 -63.613 -55.7497 65.2262 -178.1595 65.5077 -173.5164 -56.9022 -178.0505 -57.0746 59.5397 56.0919 178.1185 -65.3672 177.4011 -60.5723 55.9421 -65.6479 56.3787 172.893 167.8823 54.7901 -71.0676 45.8775 -67.2146 166.9276 -69.7391 177.1687 51.311 -172.0772 -54.9429 70.7668 65.3198 -177.5459 -51.8362 -49.6442 67.4901 -166.8002 -178.9599 -4.6034 -54.2668 120.0897 63.7116 -121.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7375 LenP2D= 24758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00361 0.00480 0.00512 0.00594 0.00628 0.00819 0.00992 0.01190 0.01391 0.01835 0.01939 0.02215 0.02931 0.03662 0.03682 0.03923 0.04108 0.04537 0.04599 0.04753 0.04779 0.04855 0.04988 0.05515 0.05595 0.05974 0.06232 0.06316 0.06681 0.06929 0.07504 0.07937 0.08059 0.08146 0.08167 0.08644 0.08669 0.08867 0.09117 0.09875 0.10526 0.11306 0.12077 0.13181 0.13456 0.14902 0.15661 0.16001 0.16002 0.16058 0.16212 0.17685 0.18294 0.20310 0.20930 0.22820 0.23450 0.25857 0.26608 0.27106 0.27261 0.27875 0.28392 0.28695 0.28738 0.29166 0.29443 0.31199 0.31297 0.31341 0.31776 0.32294 0.32531 0.32702 0.32739 0.32824 0.32865 0.32906 0.33007 0.33010 0.33085 0.33253 0.33352 0.34005 0.34406 0.35097 0.38363 0.40407 0.43231 0.44954 0.45438 0.90113 RFO step: Lambda=-2.72896612D-07. 1 2 3 0.00174252 0.00000176 0.00000000 0.00000149 0.00000073 0.00000073 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 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 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 2.78549 2.76111 2.71893 1.91139 2.40278 2.82245 2.82906 1.93691 2.81067 2.60882 2.92596 2.92394 2.92840 2.09900 2.92533 2.09560 2.09573 2.92308 2.09186 2.09554 2.09350 2.92072 2.09451 2.09175 2.90372 2.08862 2.09364 2.11196 2.89534 2.08677 2.08980 2.10102 2.09686 2.08231 1.98942 1.77389 1.91871 1.95123 1.96187 2.09531 2.06328 2.00384 1.92988 1.90885 1.89705 1.97467 1.89182 1.85880 1.94780 1.89227 1.92450 1.92024 1.91018 1.86707 1.94245 1.93057 1.89616 1.90470 1.91233 1.87640 1.75507 2.00978 1.91297 1.97370 1.91493 1.89327 1.93447 1.92269 1.91219 1.88716 1.93289 1.87337 1.94321 1.93192 1.92354 1.90563 1.88927 1.86821 1.96553 1.85121 1.90206 1.93660 1.89872 1.90869 1.82917 1.95298 1.96049 1.93937 1.89880 1.88293 2.14311 2.29338 1.84582 1.94400 1.96304 1.84975 1.89770 1.90684 1.90117 1.24260 -2.91915 -0.86600 0.93384 -1.20167 3.00588 2.75911 0.15176 0.32592 -1.80128 2.34199 -1.86573 2.29026 0.15034 -0.20381 -2.30730 1.85487 1.98176 -0.12173 -2.24274 -2.98569 -0.83324 1.28290 -0.36114 1.79131 -2.37573 -0.21941 2.88183 -2.85399 0.24724 0.96556 -1.15206 3.09245 -3.13190 1.03366 -1.00501 -1.10908 3.05648 1.01781 -0.96246 -3.08292 1.14454 -3.11042 1.05230 -1.00343 1.11536 -1.00511 -3.06083 -1.20955 3.06921 0.94087 0.95000 -1.05442 3.10043 3.02658 1.02215 -1.10618 -0.97461 1.11328 -3.11284 1.12669 -3.06860 -1.01154 -3.10975 -1.02185 1.03521 0.97867 3.10179 -1.11807 3.11415 -1.04591 1.01741 -1.11879 1.00433 3.06765 3.04915 0.97698 -1.12352 0.94009 -1.13208 3.05060 -1.10789 3.10313 1.00263 -3.12181 -0.98193 1.11265 1.02304 -3.12026 -1.02569 -1.00495 1.13494 -3.05367 3.07617 -0.02020 -1.09452 2.09230 0.97598 -2.12039 -0.00005 0.00001 -0.00007 -0.00022 -0.00001 -0.00002 0.00001 0.00004 0.00008 0.00009 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00006 0.00005 0.00001 -0.00006 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00016 0.00004 0.00013 -0.00012 0.00006 0.00017 -0.00007 -0.00001 -0.00022 0.00018 0.00002 0.00008 -0.00011 -0.00002 -0.00002 0.00000 0.00000 -0.00010 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00010 0.00002 -0.00002 0.00005 0.00005 0.00001 -0.00020 -0.00006 0.00008 -0.00004 0.00006 -0.00009 -0.00020 0.00012 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00005 0.00004 -0.00008 0.00003 0.00005 0.00002 -0.00008 -0.00007 0.00002 0.00007 -0.00006 -0.00002 -0.00012 0.00006 0.00015 0.00000 0.00008 -0.00001 0.00001 -0.00012 -0.00005 0.00008 0.00007 -0.00002 0.00006 -0.00002 -0.00013 0.00004 -0.00012 -0.00002 0.00001 0.00001 0.00007 0.00005 0.00000 -0.00011 0.00016 -0.00015 0.00010 0.00000 -0.00015 0.00020 -0.00003 0.00000 0.00000 0.00004 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0.00014 0.00016 0.00013 0.00019 0.00021 -0.00006 -0.00006 -0.00009 -0.00002 -0.00001 -0.00004 -0.00023 -0.00022 -0.00025 0.00277 0.00215 0.00270 0.00277 0.00214 0.00269 0.00282 0.00219 0.00274 0.00027 0.00039 0.00032 0.00027 0.00038 0.00032 0.00015 0.00027 0.00020 0.00009 -0.00008 0.00004 0.00026 0.00009 0.00021 0.00015 -0.00002 0.00010 -0.00025 -0.00039 -0.00008 -0.00037 -0.00050 -0.00019 -0.00027 -0.00041 -0.00010 -0.00008 0.00021 -0.00015 -0.00003 0.00026 -0.00009 0.00005 0.00034 -0.00001 0.00071 0.00034 0.00079 0.00042 0.00082 0.00045 -0.00015 0.00006 -0.00006 -0.00059 -0.00014 -0.00022 0.00006 0.00013 0.00051 0.00040 0.00005 0.00002 0.00011 -0.00012 0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00006 -0.00018 0.00011 0.00003 0.00008 0.00005 0.00004 0.00001 0.00008 0.00002 -0.00005 -0.00009 0.00017 0.00013 0.00005 -0.00007 0.00034 -0.00024 -0.00015 -0.00047 -0.00044 -0.00013 -0.00042 -0.00007 -0.00008 -0.00005 0.00025 -0.00014 0.00010 0.00010 -0.00001 0.00009 -0.00007 -0.00011 0.00000 0.00009 0.00020 -0.00015 -0.00020 0.00001 0.00004 0.00025 0.00017 -0.00021 0.00019 -0.00027 -0.00013 0.00021 0.00002 -0.00003 -0.00010 -0.00014 0.00003 0.00012 0.00001 0.00015 -0.00020 -0.00017 0.00007 0.00014 -0.00005 0.00014 0.00001 -0.00014 -0.00009 0.00021 -0.00022 0.00007 0.00002 -0.00014 0.00006 0.00019 -0.00015 -0.00001 0.00003 0.00009 0.00014 -0.00010 -0.00011 -0.00005 -0.00084 -0.00078 -0.00084 -0.00003 0.00002 -0.00006 0.00258 0.00472 0.00065 0.00017 0.00038 0.00154 0.00107 0.00128 -0.00062 -0.00066 -0.00062 -0.00134 -0.00138 -0.00135 0.00157 0.00202 0.00179 -0.00041 0.00004 -0.00019 -0.00273 -0.00206 -0.00069 -0.00002 -0.00014 -0.00010 -0.00015 0.00007 0.00011 0.00006 0.00011 0.00015 0.00010 -0.00001 0.00004 -0.00004 -0.00003 0.00002 -0.00005 -0.00021 -0.00016 -0.00023 0.00278 0.00221 0.00253 0.00281 0.00224 0.00256 0.00284 0.00227 0.00259 0.00029 0.00031 0.00034 0.00029 0.00030 0.00034 0.00018 0.00020 0.00024 -0.00002 -0.00018 0.00000 0.00016 0.00000 0.00018 0.00010 -0.00006 0.00012 -0.00044 -0.00048 -0.00028 -0.00053 -0.00056 -0.00037 -0.00043 -0.00046 -0.00027 0.00023 0.00037 0.00014 0.00027 0.00041 0.00019 0.00039 0.00053 0.00030 0.00109 0.00033 0.00097 0.00021 0.00097 0.00020 2.78534 2.76118 2.71888 1.91080 2.40265 2.82223 2.82912 1.93703 2.81118 2.60921 2.92602 2.92396 2.92851 2.09888 2.92537 2.09562 2.09574 2.92307 2.09189 2.09548 2.09332 2.92084 2.09454 2.09183 2.90377 2.08865 2.09365 2.11204 2.89536 2.08672 2.08971 2.10119 2.09699 2.08235 1.98935 1.77423 1.91847 1.95108 1.96140 2.09487 2.06315 2.00342 1.92981 1.90876 1.89699 1.97492 1.89168 1.85890 1.94790 1.89226 1.92459 1.92017 1.91007 1.86707 1.94254 1.93077 1.89601 1.90450 1.91235 1.87644 1.75531 2.00994 1.91276 1.97388 1.91466 1.89314 1.93468 1.92271 1.91216 1.88706 1.93275 1.87340 1.94334 1.93193 1.92369 1.90544 1.88911 1.86828 1.96567 1.85116 1.90220 1.93661 1.89857 1.90860 1.82938 1.95277 1.96056 1.93939 1.89866 1.88298 2.14330 2.29323 1.84581 1.94403 1.96313 1.84989 1.89760 1.90673 1.90112 1.24176 -2.91993 -0.86685 0.93381 -1.20165 3.00583 2.76169 0.15648 0.32657 -1.80111 2.34237 -1.86419 2.29132 0.15161 -0.20443 -2.30796 1.85425 1.98042 -0.12311 -2.24409 -2.98412 -0.83121 1.28469 -0.36155 1.79135 -2.37593 -0.22214 2.87977 -2.85468 0.24723 0.96542 -1.15216 3.09231 -3.13184 1.03377 -1.00495 -1.10897 3.05663 1.01791 -0.96247 -3.08289 1.14450 -3.11045 1.05231 -1.00348 1.11515 -1.00527 -3.06106 -1.20677 3.07142 0.94341 0.95281 -1.05218 3.10298 3.02942 1.02442 -1.10359 -0.97433 1.11359 -3.11250 1.12697 -3.06830 -1.01120 -3.10957 -1.02165 1.03544 0.97865 3.10161 -1.11807 3.11431 -1.04592 1.01759 -1.11870 1.00427 3.06777 3.04871 0.97651 -1.12380 0.93956 -1.13264 3.05024 -1.10832 3.10267 1.00236 -3.12158 -0.98155 1.11279 1.02331 -3.11985 -1.02550 -1.00456 1.13547 -3.05337 3.07726 -0.01987 -1.09354 2.09251 0.97694 -2.12018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000025 0.006501 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.698817e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 13 15 15 15 12 15 5 30 14 9 13 27 9 14 7 8 9 16 10 17 18 11 19 20 21 12 22 23 12 24 25 26 14 28 29 31 32 33 1.474 1.4611 1.4388 1.0115 1.2715 1.4936 1.4971 1.025 1.4873 1.3805 1.5484 1.5473 1.5496 1.1107 1.548 1.1089 1.109 1.5468 1.107 1.1089 1.1078 1.5456 1.1084 1.1069 1.5366 1.1052 1.1079 1.1176 1.5321 1.1043 1.1059 1.1118 1.1096 1.1019 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 12 5 9 9 13 2 2 9 7 7 7 8 8 9 6 6 6 10 10 17 6 6 6 11 11 19 4 4 4 5 5 6 7 7 7 12 12 22 8 8 8 12 12 24 1 1 1 10 10 11 4 4 4 14 14 28 3 3 5 1 1 1 31 31 32 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 30 13 27 27 9 14 14 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 5 6 21 6 21 21 12 22 23 22 23 23 12 24 25 24 25 25 10 11 26 11 26 26 14 28 29 28 29 29 5 13 13 31 32 33 32 33 33 113.9856 101.6363 109.934 111.7973 112.4067 120.0523 118.2174 114.8119 110.5738 109.369 108.6928 113.1404 108.3933 106.5014 111.6008 108.419 110.2658 110.0216 109.445 106.9753 111.2939 110.6133 108.6421 109.131 109.5687 107.51 100.558 115.1516 109.605 113.0846 109.7175 108.4764 110.837 110.1621 109.5604 108.1262 110.7465 107.336 111.3379 110.6911 110.2105 109.1847 108.2474 107.0408 112.6166 106.0666 108.9801 110.959 108.7885 109.3599 104.8037 111.8978 112.3279 111.1175 108.793 107.8838 122.791 131.4009 105.7578 111.383 112.4741 105.9828 108.7302 109.2539 108.9291 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 12 12 12 30 30 13 13 13 27 27 27 9 9 9 27 27 27 2 2 2 14 14 14 2 2 9 9 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 28 28 29 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 12 12 12 15 15 15 5 5 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 10 11 26 31 32 33 9 14 5 6 21 5 6 21 14 28 29 14 28 29 4 6 21 4 6 21 3 13 3 13 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 4 5 21 4 5 21 4 5 21 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 1 11 26 1 11 26 1 11 26 1 10 26 1 10 26 1 10 26 3 5 3 5 3 71.1956 -167.2551 -49.6184 53.5051 -68.8505 172.2245 158.0851 8.6954 18.6739 -103.2055 134.186 -106.8985 131.2221 8.6136 -11.6776 -132.1987 106.2761 113.5466 -6.9746 -128.4997 -171.0675 -47.7411 73.5049 -20.6919 102.6345 -136.1196 -12.5713 165.1165 -163.5217 14.1661 55.3227 -66.0081 177.1845 -179.4449 59.2244 -57.5831 -63.5457 175.1235 58.3161 -55.1446 -176.6385 65.5772 -178.214 60.2922 -57.4921 63.9053 -57.5885 -175.3728 -69.3022 175.8527 53.9082 54.4311 -60.414 177.6415 173.4102 58.5651 -63.3794 -55.8413 63.7864 -178.3527 64.5545 -175.8178 -57.9569 -178.1756 -58.5479 59.313 56.0738 177.7197 -64.0607 178.4276 -59.9265 58.2931 -64.1021 57.5438 175.7634 174.7035 55.9771 -64.3729 53.8631 -64.8634 174.7866 -63.4773 177.7963 57.4463 -178.8667 -56.2602 63.7501 58.6157 -178.7778 -58.7676 -57.5794 65.0271 -174.9627 176.2514 -1.1571 -62.7113 119.8802 55.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 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4.569288 2.398295 7.562829 8.662483 7.294995 8.972877 0.000000 2.146069 8.187819 9.492406 7.196679 7.918058 5.390980 4.344979 5.345056 6.770474 2.895837 4.247107 2.835707 8.191797 8.574309 1.109609 5.582359 4.579898 4.812769 6.298623 5.560918 7.011238 3.132657 2.330563 4.661760 4.439166 3.106160 7.713643 9.134162 7.942945 8.888170 1.805451 0.000000 2.058083 8.881589 9.960060 8.143577 8.708070 6.283765 5.561132 5.820632 7.750196 4.096393 4.439795 3.368983 8.899473 9.205834 1.101910 6.441684 5.780609 6.228871 6.613057 6.030812 8.182056 4.243915 3.879304 4.449690 4.583534 3.610409 8.803774 9.887993 8.466336 9.437908 1.805078 1.799643 0.000000 1.3564415 0.2781442 0.2706779 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= 183 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7342 LenP2D= 24614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.704232934440 -725.642852136884 0.061380797556 -725.932126382453 -0.289274245569 -725.962013153828 -0.029886771375 -726.027461626654 -0.065448472825 -726.029229955034 -0.001768328380 -726.029430949848 -0.000200994814 -726.029462649977 -0.000031700129 -726.029672757093 -0.000210107116 -726.029672570246 0.000000186847 -726.029673128444 -0.000000558198 -726.029673147959 -0.000000019515 -726.029673199335 -0.000000051376 -726.029673201264 -0.000000001929 -726.029673201297 -0.000000000033 -726.029673201303 -0.000000000006 -726.029673201 16 7.230451073427e+02 -3.867335107410e+03 1.332931612818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50570480e-01 -1.42022500e+00 5.86304080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001623106 0.013296441 -0.002711375 -0.018105708 0.042170147 0.029868085 -0.044504422 0.058111974 -0.025585530 -0.010368687 0.004187039 0.011686039 0.006016005 -0.033077743 -0.035513304 -0.005483510 0.002447085 0.007523747 -0.002914331 -0.005656534 0.001660167 -0.009003615 0.004702858 -0.002584224 0.000050175 -0.009473863 0.008658887 0.001357184 -0.003765997 0.000571701 -0.003245563 -0.000962345 -0.004312427 0.000356352 0.014168358 0.008096528 0.011755295 -0.005291339 -0.012823867 0.039205752 -0.057705725 0.033773645 0.003068050 0.011286572 0.004405588 0.000204242 -0.005717248 -0.005477594 -0.001556287 0.001231682 -0.000473953 -0.000893052 -0.000759341 0.002596630 0.000451273 0.000431891 0.000040228 0.000598336 -0.002182501 0.000637619 0.003164656 0.001333382 -0.010249287 -0.001569565 0.002663036 -0.002366824 0.001033621 -0.002751300 -0.000744355 0.001139467 -0.001852748 -0.000841914 0.000881721 -0.003830156 0.001878802 -0.003729326 -0.003045998 -0.001968190 0.001413262 -0.002926145 0.001321468 0.000678124 0.000862967 0.002661297 -0.006848400 0.003595192 0.003275733 0.017606765 -0.001834118 -0.007584164 0.003143875 -0.006920670 -0.008833817 0.006192945 -0.009237377 0.004523183 0.008282260 -0.003497474 -0.001108523 0.058111974 0.014272224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.050947578826 -726.050990372140 -0.000042793314 -726.050990382849 -0.000000010710 -726.050990831229 -0.000000448380 -726.050990879111 -0.000000047882 -726.050990908103 -0.000000028992 -726.050990909441 -0.000000001338 -726.050990909504 -0.000000000063 -726.050990909501 0.000000000003 -726.050990910 9 7.226107303706e+02 -3.845603800498e+03 1.321995168404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.818035 -18.752717 -18.752002 -14.083671 -14.015264 -10.008533 -9.988736 -9.952341 -9.942186 -9.930695 -9.907393 -9.898450 -9.893803 -9.893019 -9.887704 -1.021665 -0.942760 -0.921345 -0.888896 -0.776829 -0.759358 -0.706157 -0.672962 -0.663159 -0.614515 -0.589258 -0.557939 -0.553958 -0.528265 -0.500873 -0.481649 -0.462008 -0.446294 -0.436713 -0.423266 -0.411480 -0.404276 -0.394957 -0.389156 -0.377313 -0.370288 -0.365355 -0.363534 -0.349435 -0.340627 -0.336337 -0.325676 -0.311943 -0.301471 -0.296447 -0.292210 -0.274787 -0.273150 -0.249475 -0.234645 -0.202028 -0.196784 -0.196037 -0.038197 0.002039 0.042321 0.058658 0.060156 0.077277 0.085155 0.092332 0.097873 0.107852 0.115585 0.122011 0.126895 0.133373 0.141319 0.145578 0.151675 0.155726 0.162729 0.172797 0.176736 0.178234 0.180371 0.185739 0.195444 0.202914 0.203496 0.211068 0.211869 0.219586 0.229225 0.241079 0.246853 0.256270 0.272725 0.274119 0.287602 0.297737 0.312540 0.318343 0.327380 0.330217 0.337305 0.341444 0.356317 0.367262 0.375253 0.382875 0.398122 0.398808 0.411979 0.430260 0.440826 0.456765 0.463667 0.469775 0.479608 0.492514 0.498461 0.509770 0.522507 0.541099 0.547175 0.559890 0.611707 0.639634 0.655928 0.673890 0.691954 0.720928 0.748041 0.766125 0.776003 0.780642 0.812644 0.834924 0.854477 0.862238 0.868528 0.879977 0.896033 0.905884 0.914525 0.944176 0.959642 0.965787 0.984736 1.006420 1.012578 1.033514 1.047805 1.053909 1.071704 1.078662 1.087508 1.102217 1.140979 1.146078 1.173190 1.199191 1.207347 1.219548 1.244974 1.263950 1.292851 1.353688 1.429987 1.459108 1.515574 1.522682 1.658071 1.676506 1.781912 22.398755 22.450643 22.526658 22.559365 22.575544 22.615490 22.632082 22.665483 22.685471 22.710511 31.445252 31.487952 41.465714 41.538845 41.569228 29.118304 29.117942 29.118144 22.045217 22.049042 15.955924 15.959505 15.957215 15.960275 15.958739 15.957482 15.957483 15.957347 15.956910 15.956571 2.315972 2.705012 2.468841 1.871331 2.280517 1.387659 1.580040 1.406539 1.601644 1.584161 1.636897 1.821647 1.384728 1.561027 1.136732 1.310833 1.509116 1.489035 1.407499 1.377938 1.397356 1.057598 1.113704 1.279459 1.173189 1.436528 1.299292 2.085830 1.789580 1.976440 1.195701 1.396890 1.370379 1.170541 1.709784 1.672537 1.288276 1.483061 1.931974 2.233526 2.031816 2.154699 2.193939 2.342531 2.649601 1.419524 1.792998 1.782697 1.637274 1.340560 1.185142 1.289052 1.088485 1.419014 1.412638 1.450259 1.389495 1.485970 1.311591 1.402699 1.394331 1.461853 1.457709 1.302342 1.379453 1.432217 1.298733 1.437655 1.677997 1.312290 1.568605 1.265625 1.233303 1.369549 1.818961 1.754605 1.368836 1.708007 1.662862 1.556615 1.553580 1.743664 1.887072 1.912078 1.854115 2.054519 1.532859 2.037677 2.237151 1.780173 2.021306 2.034154 2.112627 1.937952 2.006866 1.913638 2.426651 2.360622 2.157529 2.100578 2.496794 2.926250 2.172858 2.409040 2.119404 1.747091 2.279270 2.072084 2.202956 2.230467 2.160546 2.360574 2.180736 2.356478 2.342852 2.381099 2.634168 2.707759 2.445453 2.438370 2.804007 2.965176 2.773856 2.858090 2.651147 2.933257 2.889761 2.959367 3.003067 2.914513 2.898515 3.005131 2.901798 2.634180 2.622274 3.002826 2.736519 2.822951 2.716049 2.702547 2.759882 2.691464 2.813152 2.744619 2.675600 2.997415 2.743857 2.889047 3.089284 3.482011 3.210662 3.644628 3.203573 4.870552 5.037014 5.195207 57.409734 57.414692 57.395965 57.406734 57.388426 57.413823 57.405651 57.365969 57.383828 57.390184 80.072839 80.073077 105.848114 105.844470 105.843397 7.226107303706D+02 PT3674.100S 2018-03-14T12:39:01.000+01:00 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276495 -0.404565 -0.163457 -0.304987 -0.105980 0.079478 -0.463942 -0.456247 -0.257830 -0.462719 -0.486712 0.019327 -0.535409 0.171887 -0.517776 0.222309 0.228215 0.188735 0.232476 0.207411 0.242365 0.220322 0.197582 0.214571 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 O 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85936 0.94362 0.92346 0.93571 1.11844 1.35401 0.15604 0.37536 0.48426 1.13254 0.85917 0.96566 0.94449 1.27987 0.93419 1.15670 0.45996 0.23700 0.43113 1.13254 0.85918 0.97336 0.86208 1.06061 1.07261 1.23852 0.33681 0.30283 0.44928 1.15936 0.83101 0.83280 0.76666 1.12954 0.93804 0.97191 0.38206 0.15791 0.15565 1.15941 0.83076 0.84792 0.70881 1.07491 0.92189 0.99640 0.26425 0.16522 0.13406 1.17432 0.81409 0.72491 0.55558 0.84448 0.88244 0.89597 -0.03299 0.01486 0.07937 1.17428 0.81420 0.71931 0.65181 0.85272 0.88506 0.92313 0.06356 0.15514 0.21625 1.17426 0.81421 0.71885 0.65670 0.88087 0.90770 0.87926 0.12496 0.16213 0.13561 1.17447 0.81397 0.74074 0.62909 0.84478 0.80957 0.88648 0.04123 0.11018 0.13153 1.17428 0.81419 0.72313 0.63111 0.87369 0.90792 0.88273 0.12886 0.17704 0.13567 1.17427 0.81415 0.72233 0.64458 0.85194 0.88262 0.93286 0.07458 0.13962 0.23171 1.17449 0.81406 0.74390 0.53409 0.74568 0.87348 0.91020 -0.03293 0.07393 0.12176 1.17428 0.81424 0.73275 0.66151 0.88059 0.86984 0.90061 0.17356 0.14981 0.14960 1.17450 0.81412 0.79003 0.22251 0.80549 0.87164 0.82105 0.13799 0.09735 0.06850 1.17436 0.81433 0.74729 0.66715 0.80461 0.87937 0.94701 0.12188 0.16838 0.19153 0.51210 0.25532 0.51070 0.26418 0.51459 0.29370 0.51523 0.26391 0.51244 0.27801 0.51715 0.22814 0.51081 0.27717 0.51573 0.28311 0.51294 0.26826 0.51088 0.27636 0.51553 0.31219 0.50498 0.20423 0.50999 0.24282 0.51054 0.23970 0.46330 0.16136 0.51242 0.29261 0.51428 0.28224 0.51397 0.25239 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282655 -0.400704 -0.287825 -0.324926 -0.103644 0.046965 -0.455459 -0.454563 -0.182046 -0.448618 -0.468663 0.041326 -0.506802 0.196812 -0.515915 0.232585 0.225119 0.191709 0.220859 0.209543 0.254705 0.212021 0.201159 0.218798 0.212764 0.172280 0.290794 0.247189 0.249757 0.375344 0.194969 0.203481 0.233642 0.00000 5.54258071e-01 -1.70743331e+00 1.51205517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4088 -4.3399 0.3843 4.5789 -98.4219 -87.9622 -91.6243 3.3765 -1.8316 0.8218 -5.7524 4.7073 1.0451 3.3765 -1.8316 0.8218 54.5558 12.9089 -29.6611 -32.9665 -59.3578 -2.2900 -2.9034 -1.2655 2.2994 -7.9140 -4208.6314 -583.3554 -544.6610 33.9656 -38.9058 15.2120 28.3590 84.9218 14.4801 -805.9046 -815.8539 -192.2208 72.1194 2.8942 14.3410 0 -726.0509909 9.033E-9 5.175E-5 -4.276794,3.4997578,0.7770362,2.510364,-1.36176,0.6109858 C01 [X(C10H18N2O3)] 0.5542581 -1.7074333 0.1512055 @ -0.000068729 0.000039438 -0.000006632 -0.000107482 0.000083061 -0.000197583 -0.000015861 -0.000020685 0.000020781 0.000068924 -0.000020691 0.000035633 -0.000080425 0.000063206 0.000201427 -0.000032890 0.000003255 0.000027696 -0.000004286 0.000002764 0.000015877 0.000045006 0.000012940 -0.000004866 0.000046193 -0.000060262 -0.000036089 -0.000049196 -0.000032265 0.000010540 -0.000084556 0.000017917 0.000006292 0.000123497 0.000043181 -0.000003186 -0.000002550 0.000013836 -0.000004458 -0.000007051 0.000031939 -0.000143531 -0.000028779 0.000061262 0.000022201 0.000015737 -0.000022965 -0.000028081 0.000008675 -0.000003440 -0.000010310 0.000024371 0.000001076 0.000004319 0.000014461 0.000029038 -0.000014295 -0.000001131 -0.000003663 0.000032655 -0.000005619 0.000020140 -0.000051504 0.000002211 0.000020682 0.000001150 0.000020071 -0.000015442 -0.000019727 0.000006445 -0.000009595 -0.000019895 0.000025256 -0.000002186 0.000009768 -0.000016023 -0.000014897 -0.000016701 -0.000044851 -0.000030872 0.000011777 0.000017548 -0.000016236 0.000023598 -0.000016305 0.000000169 0.000031884 0.000123044 -0.000138145 0.000138720 -0.000001785 -0.000036449 -0.000049902 0.000011648 -0.000025576 0.000027271 0.000014430 0.000009463 -0.000014831 196.11859999999996 AuxInfo=1/0/N:15,7,8,10,11,13,6,12,14,9,4,5,3,2,1/E:(2,3)(4,5)/CRV:9.3,13.1/rA:33OOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s4s5s6;s7;s8;s1s10s11;s4;s3s5s13;s1;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000272533 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,7,8,10,11,13,6,12,14,9,4,5,3,2,1/E:(2,3)(4,5)/CRV:9.3,13.1/rA:33OOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s4s5s6;s7;s8;s1s10s11;s4;s3s5s13;s1;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24331.inp" -scrdir="/scratch/" chk=000272533-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 000272533 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000491 0.000132 0.051716 0.019338 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.116062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.9469057435 186 432 186 58 58 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 33 33 33 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 0 196.11859999999996 AuxInfo=1/0/N:15,7,8,10,11,13,6,12,14,9,4,5,3,2,1/E:(2,3)(4,5)/CRV:9.3,13.1/rA:33OOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s4s5s6;s7;s8;s1s10s11;s4;s3s5s13;s1;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.844750 0.000000 7.934186 2.768375 0.000000 6.312018 3.671200 3.654109 0.000000 6.687952 1.438796 2.328917 2.292824 0.000000 4.325201 3.020312 4.409144 2.568960 2.533967 0.000000 3.867411 4.459737 5.819722 3.137587 3.872419 1.548354 0.000000 3.801305 3.533084 4.172929 3.067957 3.080017 1.547281 2.544655 0.000000 5.821432 2.534895 3.603680 1.493576 1.487344 1.549640 2.527904 2.584571 0.000000 2.512724 5.420733 6.876045 4.554215 5.090831 2.560960 1.548016 2.980540 3.917309 0.000000 2.405723 4.686033 5.551615 4.502677 4.514797 2.554424 2.971460 1.546830 3.949758 2.539472 0.000000 1.474019 5.716315 6.717210 4.843894 5.375369 2.990148 2.547018 2.546269 4.422901 1.545579 1.536586 0.000000 7.008451 3.678348 2.557511 1.497075 2.324258 3.455395 4.372056 3.414716 2.448811 5.634306 4.926365 5.598761 0.000000 7.196096 2.419567 1.271498 2.400178 1.380527 3.396411 4.701122 3.400067 2.416890 5.882108 4.903464 5.874379 1.532148 0.000000 1.461118 8.089087 9.157999 7.124627 7.813169 5.353912 4.530899 4.990247 6.775945 3.110925 3.744821 2.461422 7.950289 8.327141 0.000000 4.485012 2.664174 4.670834 3.474521 2.735068 1.110742 2.175667 2.170809 2.147775 2.819777 2.810844 3.381363 4.252828 3.827166 5.607456 0.000000 4.218344 5.021385 5.902791 2.770382 4.148262 2.170759 1.108943 2.816321 2.737001 2.191254 3.385251 2.831381 4.038526 4.723392 4.697783 3.082821 0.000000 4.683047 4.646038 6.295018 3.495737 4.127263 2.194737 1.109014 3.510408 2.752078 2.183873 3.976190 3.505117 4.873191 5.138717 5.211920 2.505321 1.782635 0.000000 4.579970 2.990904 3.392517 3.398286 2.767454 2.196692 3.511328 1.106966 2.850038 3.981390 2.177244 3.497062 3.324675 2.901905 5.878579 2.499261 3.830926 4.361533 0.000000 4.147762 4.195704 4.228475 2.696004 3.400126 2.172717 2.815688 1.108914 2.798047 3.389112 2.184355 2.823330 2.940273 3.385429 5.148923 3.081432 2.633048 3.829328 1.787100 0.000000 6.340849 2.926756 4.391519 2.137389 2.133381 2.171819 2.694071 3.522753 1.107832 4.147386 4.723086 4.983070 3.280428 3.239972 7.185379 2.479327 2.998116 2.448000 3.857778 3.790219 0.000000 2.703452 5.303796 7.116870 5.173836 5.264786 2.842893 2.192627 3.384523 4.252166 1.108369 2.799692 2.164073 6.214562 6.209198 3.437968 2.649606 3.108908 2.515389 4.203988 4.063908 4.377639 0.000000 2.817392 6.415842 7.839864 5.185881 6.000804 3.515034 2.183794 3.984515 4.707969 1.106905 3.505096 2.196840 6.375712 6.783772 2.858094 3.824745 2.510465 2.510422 5.029382 4.214038 4.795447 1.784619 0.000000 2.623274 5.353384 5.794174 5.125650 5.172130 3.517455 3.974890 2.195992 4.770453 3.492971 1.105249 2.167683 5.298938 5.310211 3.923312 3.822408 4.210487 5.023040 2.523825 2.516277 5.648012 3.798017 4.339515 0.000000 2.601160 4.531084 5.812549 5.128314 4.696533 2.838220 3.377857 2.191855 4.284103 2.800669 1.107905 2.157466 5.564593 5.267187 4.033625 2.641571 4.061691 4.201905 2.507328 3.103870 4.940926 2.604101 3.811476 1.779528 0.000000 2.119749 6.208846 6.825233 4.667081 5.627164 3.391044 2.814476 2.818562 4.599755 2.179567 2.179148 1.117600 5.385002 5.934762 2.642521 4.058877 2.642184 3.821729 3.821453 2.638538 5.216868 3.084307 2.508272 2.492820 3.083764 0.000000 7.056855 4.280424 4.292651 1.024967 2.908763 3.323815 3.606249 4.034285 2.101957 5.105771 5.412521 5.584613 2.112249 3.067345 7.747963 4.161813 3.143226 3.703990 4.405803 3.649006 2.252746 5.739736 5.589373 6.080014 6.021956 5.357951 0.000000 8.041698 4.430382 2.957635 2.166508 3.082649 4.466818 5.265569 4.511550 3.286533 6.599205 6.012729 6.617832 1.104272 2.187697 8.917977 5.250781 4.828563 5.654651 4.409929 3.968744 3.903464 7.213342 7.264975 6.355791 6.667785 6.322979 2.304020 0.000000 6.632256 4.278749 2.887144 2.173044 3.071981 3.702139 4.567689 3.198419 3.116174 5.621451 4.577436 5.293091 1.105874 2.159194 7.567227 4.573809 4.143836 5.271293 3.102951 2.490509 4.084607 6.281259 6.363239 4.739372 5.342611 4.958450 2.911634 1.786728 0.000000 7.384555 1.011464 2.165952 4.154276 1.918399 3.775893 5.282554 3.951245 3.272033 6.194492 5.105785 6.296118 3.785745 2.312621 8.689219 3.505266 5.762388 5.572231 3.168883 4.532574 3.798017 6.106587 7.224036 5.600470 4.968927 6.743016 4.804410 4.457001 4.286531 0.000000 2.134379 8.404706 9.187168 6.977180 7.950484 5.563798 4.682937 5.099671 6.864895 3.482851 4.022304 2.703079 7.761954 8.325524 1.111813 6.016624 4.584385 5.432887 6.034106 5.015083 7.328707 4.090699 3.144802 4.075993 4.569287 2.398295 7.562829 8.662482 7.294995 8.972877 0.000000 2.146069 8.187819 9.492406 7.196679 7.918058 5.390981 4.344979 5.345057 6.770474 2.895837 4.247107 2.835706 8.191797 8.574310 1.109609 5.582360 4.579898 4.812769 6.298623 5.560918 7.011238 3.132657 2.330563 4.661760 4.439165 3.106160 7.713643 9.134162 7.942945 8.888170 1.805451 0.000000 2.058082 8.881588 9.960060 8.143576 8.708070 6.283765 5.561132 5.820632 7.750195 4.096392 4.439794 3.368982 8.899472 9.205834 1.101910 6.441684 5.780609 6.228871 6.613057 6.030812 8.182056 4.243914 3.879304 4.449689 4.583533 3.610409 8.803774 9.887993 8.466335 9.437908 1.805078 1.799643 0.000000 C10H18N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,7,8,10,11,13,6,12,14,9,4,5,3,2,1/E:(2,3)(4,5)/CRV:9.3,13.1/rA:33OOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s4s5s6;s7;s8;s1s10s11;s4;s3s5s13;s1;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3564416 0.2781442 0.2706779 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= 8001 NPrTT= 40272 LenC2= 7342 LenP2D= 24614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.728468975914 -725.590036672730 0.138432303184 -725.936080556715 -0.346043883985 -725.919827228550 0.016253328165 -725.991806497234 -0.071979268684 -726.049517481089 -0.057710983855 -726.050445309239 -0.000927828150 -726.050850173584 -0.000404864345 -726.050875048574 -0.000024874990 -726.050878562842 -0.000003514268 -726.050959175034 -0.000080612192 -726.050959522515 -0.000000347480 -726.050959466453 0.000000056061 -726.050959575567 -0.000000109114 -726.050959595030 -0.000000019463 -726.050959595622 -0.000000000592 -726.050959595701 -0.000000000079 -726.050959595679 0.000000000022 -726.050959596 18 7.226107608597e+02 -3.845604184160e+03 1.321995557961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511334. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.42D+02 4.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 3.82D+01 1.43D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 1.50D-01 4.85D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 6.08D-05 7.04D-04. 51 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 5.55D-09 7.61D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 3.67D-13 8.29D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 2.43D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.166 -8.311 117.182 -8.206 -0.514 115.111 204.916 -26.032 209.456 -24.225 1.559 219.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1941.500S 2018-03-14T12:48:09.000+01:00 -18.81803 -18.75272 -18.75200 -14.08366 -14.01526 -10.00853 -9.98873 -9.95234 -9.94218 -9.93069 -9.90739 -9.89845 -9.89380 -9.89301 -9.88770 -1.02166 -0.94276 -0.92134 -0.88889 -0.77683 -0.75936 -0.70615 -0.67295 -0.66315 -0.61451 -0.58925 -0.55793 -0.55395 -0.52826 -0.50087 -0.48165 -0.46201 -0.44630 -0.43671 -0.42326 -0.41148 -0.40427 -0.39495 -0.38915 -0.37731 -0.37029 -0.36535 -0.36353 -0.34943 -0.34062 -0.33633 -0.32567 -0.31194 -0.30147 -0.29644 -0.29221 -0.27478 -0.27314 -0.24947 -0.23464 -0.20203 -0.19678 -0.19603 -0.03820 0.00205 0.04231 0.05867 0.06017 0.07728 0.08515 0.09233 0.09788 0.10785 0.11559 0.12201 0.12690 0.13338 0.14133 0.14560 0.15168 0.15573 0.16275 0.17281 0.17675 0.17825 0.18038 0.18575 0.19545 0.20292 0.20350 0.21109 0.21188 0.21959 0.22923 0.24108 0.24687 0.25627 0.27274 0.27413 0.28761 0.29774 0.31256 0.31835 0.32738 0.33022 0.33731 0.34146 0.35635 0.36728 0.37528 0.38289 0.39815 0.39880 0.41199 0.43027 0.44084 0.45676 0.46368 0.46978 0.47960 0.49251 0.49847 0.50979 0.52251 0.54110 0.54718 0.55989 0.61172 0.63964 0.65594 0.67386 0.69195 0.72094 0.74804 0.76613 0.77599 0.78065 0.81265 0.83494 0.85448 0.86221 0.86853 0.87997 0.89602 0.90588 0.91453 0.94417 0.95964 0.96580 0.98474 1.00643 1.01259 1.03352 1.04781 1.05391 1.07172 1.07867 1.08752 1.10222 1.14099 1.14608 1.17319 1.19920 1.20735 1.21955 1.24499 1.26396 1.29284 1.35369 1.42999 1.45912 1.51557 1.52269 1.65808 1.67653 1.78191 22.39876 22.45065 22.52666 22.55937 22.57554 22.61549 22.63209 22.66549 22.68548 22.71051 31.44526 31.48795 41.46572 41.53885 41.56923 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282694 -0.400714 -0.287878 -0.324947 -0.103617 0.047257 -0.455644 -0.454542 -0.182167 -0.448529 -0.468803 0.041440 -0.506903 0.196956 -0.515867 0.232544 0.225147 0.191722 0.220822 0.209523 0.254669 0.211992 0.201127 0.218821 0.212802 0.172272 0.290800 0.247217 0.249808 0.375334 0.194956 0.203466 0.233630 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 O O O N N C C C C C C C C C C -0.282694 -0.025379 -0.287878 -0.034148 -0.103617 0.279802 -0.038774 -0.024197 0.072502 -0.035410 -0.037180 0.213712 -0.009878 0.196956 0.116186 0.00000 -5.52141453e-01 1.69513170e+00 -2.59419290e-01 1.50165581e+02 -8.31063239e+00 1.17181601e+02 -8.20565172e+00 -5.14043611e-01 1.15111428e+02 -11.8592 -5.8510 -0.0006 0.0005 0.0006 7.9795 44.8844 52.8734 66.4603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8664 52.8488 66.4453 83.8229 118.0241 158.0104 173.0673 181.4537 219.5407 223.8779 234.0208 251.6101 290.1982 318.1429 382.3107 406.5366 427.6938 455.0294 467.1125 492.7356 508.6033 554.6526 575.3556 607.3599 657.2284 721.7892 767.1811 796.4295 818.0982 856.2685 888.7669 896.5375 909.0265 961.7107 979.7950 1004.2117 1024.7625 1034.5154 1044.9479 1055.8203 1058.8640 1097.4237 1105.9382 1114.2126 1123.5247 1140.4079 1150.6591 1169.0121 1175.2169 1215.0140 1235.0636 1249.7739 1252.2280 1286.7766 1288.0336 1298.7240 1306.9322 1314.0349 1324.0625 1338.8442 1345.4643 1350.0897 1367.0007 1381.3213 1426.7925 1434.6344 1447.5033 1458.9641 1464.3471 1466.1268 1473.4623 1475.8870 1479.7758 1485.1336 1614.7037 2895.1105 2927.0824 2965.3542 2972.0051 2977.9041 2982.7588 2992.5236 2998.6345 3000.8766 3003.7442 3023.7900 3039.1605 3045.0437 3060.2124 3060.8310 3095.6638 3272.3001 3498.1624 3.4684 4.8208 5.3728 2.2186 3.6006 3.1514 1.7910 2.5877 2.4346 1.9622 4.3502 4.1672 2.9712 4.0328 3.0613 2.7635 1.3059 3.0504 2.5339 4.1763 2.4898 3.3036 2.6846 2.9447 5.8600 3.3739 2.8580 1.4451 3.1587 2.4070 2.3654 3.1359 1.3442 2.4692 2.1602 2.0475 4.7006 2.3066 2.5777 2.2105 1.5835 3.7507 2.5143 1.3387 1.9601 2.3225 2.2767 1.4570 1.3193 1.3555 1.3830 1.4289 1.3708 1.3360 1.4401 1.4505 1.2903 1.2422 1.3897 1.5895 1.6789 1.6231 1.4952 1.4051 1.2079 1.1320 1.6670 1.0667 1.0845 1.0892 1.0850 1.0625 1.0794 1.0891 10.4068 1.0825 1.0351 1.0593 1.0728 1.0677 1.0618 1.0631 1.0854 1.0634 1.1007 1.1000 1.1000 1.1025 1.1023 1.1019 1.0972 1.0646 1.0768 0.0041 0.0079 0.0140 0.0092 0.0296 0.0464 0.0316 0.0502 0.0691 0.0579 0.1404 0.1554 0.1474 0.2405 0.2636 0.2691 0.1407 0.3721 0.3257 0.5974 0.3795 0.5988 0.5236 0.6400 1.4914 1.0356 0.9911 0.5401 1.2456 1.0398 1.1008 1.4851 0.6544 1.3455 1.2218 1.2166 2.9084 1.4544 1.6583 1.4519 1.0461 2.6614 1.8118 0.9792 1.4577 1.7796 1.7760 1.1731 1.0736 1.1790 1.2430 1.3149 1.2664 1.3033 1.4076 1.4414 1.2985 1.2637 1.4355 1.6787 1.7906 1.7431 1.6462 1.5796 1.4488 1.3727 2.0579 1.3378 1.3702 1.3794 1.3879 1.3635 1.3926 1.4153 15.9865 5.3458 5.2253 5.4878 5.5832 5.5786 5.5660 5.6091 5.7502 5.6423 5.8510 5.9260 5.9865 6.0232 6.0823 6.0826 6.1951 6.7167 7.7637 0.3501 0.3052 0.2159 3.7857 2.5853 1.2598 1.7628 2.1898 6.1292 2.9073 17.5061 23.9123 2.3863 0.2321 6.1106 27.1666 92.6230 4.4252 0.1115 0.9763 5.4569 45.4708 41.9967 14.9702 14.9309 69.5316 1.4906 1.1804 0.2704 14.6258 3.3749 12.3134 11.9050 17.8321 1.7428 2.4163 17.8407 2.8187 14.4556 96.2304 49.5728 10.5971 2.3983 2.2575 14.1241 49.4324 19.5144 3.6462 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