Gaussian 09 GINC-KIMIK2033 CBGUSER 000209749 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,11,9,15,16,12,13,6,8,10,4,5,7,14,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:35O1NNC3C3CC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6s7;;s3s9;s9;s4;s5;s1s2s3;s12;s13s15;s11;s6;s6;s8;s9;s9;s10;s10;s11;s11;s2;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-693.inp" -scrdir="/scratch/" chk=000209749.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 17 17 17 14 7 14 27 10 14 30 5 6 12 7 13 8 18 19 8 20 10 11 21 22 23 24 17 25 26 15 28 16 29 16 31 32 33 34 35 1.2187 1.4178 1.4211 1.0178 1.4887 1.4233 1.0193 1.4282 1.5097 1.3856 1.4837 1.3874 1.5126 1.1069 1.1068 1.3587 1.0784 1.5348 1.5337 1.1088 1.1088 1.113 1.1183 1.5268 1.1082 1.1069 1.4058 1.0867 1.4054 1.0858 1.3965 1.0892 1.0885 1.0964 1.0959 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 10 10 14 5 5 6 4 4 7 4 4 4 8 8 18 2 2 5 6 6 7 10 10 10 11 11 21 3 3 3 9 9 23 9 9 9 17 17 25 4 4 15 5 5 16 1 1 2 12 12 16 13 13 15 11 11 11 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 14 27 27 14 30 30 6 12 12 7 13 13 8 18 19 18 19 19 5 8 8 7 20 20 11 21 22 21 22 22 9 23 24 23 24 24 17 25 26 25 26 26 15 28 28 16 29 29 2 3 3 16 31 31 15 32 32 33 34 35 34 35 35 122.1236 116.1478 120.3342 116.6129 113.5852 118.3774 109.2915 120.717 129.9914 106.944 120.678 132.378 103.2403 111.9998 112.0 111.4696 111.5128 106.7272 121.096 128.7581 110.1287 110.3955 122.1034 127.5006 112.9324 109.9533 108.8413 110.2465 109.6601 104.8864 113.4992 106.8928 108.5313 111.1452 109.6815 106.8262 111.5716 109.8597 110.1919 109.654 109.4878 105.9173 118.3136 121.2046 120.4817 118.3198 121.5889 120.0912 123.1631 122.8159 113.962 121.0213 119.2635 119.7152 120.9502 119.3184 119.7314 111.6867 111.2583 111.6784 107.3921 107.2422 107.3387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 27 27 7 7 27 27 14 14 14 30 30 30 10 10 30 30 6 6 12 12 5 5 5 12 12 12 5 5 6 6 4 4 13 13 4 4 7 7 4 4 18 18 19 19 2 2 5 5 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 4 4 28 28 5 5 29 29 12 12 31 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 7 14 14 14 14 10 10 10 10 10 10 14 14 14 14 5 5 5 5 6 6 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 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 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 5 8 5 8 1 3 1 3 9 23 24 9 23 24 1 2 1 2 7 13 7 13 8 18 19 8 18 19 15 28 15 28 2 8 2 8 16 29 16 29 7 20 7 20 7 20 6 20 6 20 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 33 34 35 33 34 35 33 34 35 16 31 16 31 15 32 15 32 13 32 13 32 175.0651 -6.6037 8.516 -173.1528 4.1136 -173.1622 170.1133 -7.1626 87.9528 -149.1498 -34.2607 -55.0629 67.8345 -177.2764 15.3498 -167.3636 156.547 -26.1664 -0.0197 179.9499 179.9786 -0.0518 0.057 120.0963 -120.0338 -179.9411 -59.9018 59.9681 0.0071 -179.9862 -179.995 0.0117 178.5828 -0.0313 -1.3818 -179.9959 0.0632 -179.8748 -179.9761 0.0859 -0.0777 179.6749 -120.4798 59.2728 120.3464 -59.901 -178.4085 1.8556 0.0696 -179.6663 72.8882 -47.6361 -165.5386 -50.7092 -171.2335 70.864 -165.0817 74.394 -43.5086 178.881 57.0548 -59.2741 -57.6837 -179.5098 64.1612 57.3121 -64.5141 179.157 59.85 179.8422 -60.2394 -178.2051 -58.2129 61.7055 -62.4007 57.5915 177.5099 0.0239 -179.9794 -179.9828 0.014 -0.0324 179.9733 179.9065 -0.0878 -0.0114 179.9828 179.9918 -0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8242 LenP2D= 26506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.37D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00236 0.00302 0.00324 0.00411 0.00563 0.00956 0.01258 0.01291 0.01375 0.01436 0.01514 0.01616 0.01790 0.02004 0.02068 0.02083 0.02084 0.02152 0.02169 0.02198 0.03382 0.03539 0.04030 0.04787 0.04833 0.05191 0.05274 0.05481 0.05546 0.05596 0.07051 0.08307 0.08522 0.08626 0.09552 0.09594 0.12146 0.12367 0.12703 0.14565 0.15977 0.15991 0.15999 0.16000 0.16002 0.16003 0.16006 0.16051 0.16256 0.21738 0.21807 0.21991 0.22016 0.22316 0.22488 0.22719 0.22979 0.24502 0.24819 0.25090 0.26218 0.29033 0.29421 0.29632 0.30043 0.30358 0.31503 0.31975 0.32275 0.32722 0.32761 0.32799 0.32916 0.32952 0.32980 0.33460 0.33931 0.34086 0.34169 0.34463 0.34936 0.35033 0.35234 0.35744 0.36538 0.37275 0.40127 0.41788 0.43391 0.44066 0.44683 0.44762 0.45354 0.46800 0.48483 0.50492 0.53368 0.82269 RFO step: Lambda=-1.04371937D-08. 1 2 0.00040605 0.00000019 0.00000016 0.00000008 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 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 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 2.39488 2.66414 2.66074 1.92959 2.78186 2.63854 1.92831 2.69581 2.87359 2.65380 2.79679 2.67064 2.87327 2.09664 2.09656 2.60393 2.05651 2.92353 2.92144 2.09280 2.09655 2.09461 2.08533 2.91800 2.09777 2.09717 2.68281 2.07170 2.67578 2.07538 2.67636 2.07061 2.07088 2.09012 2.08894 2.09049 2.18878 2.02706 2.06729 2.11396 2.06323 2.10298 1.89838 2.10181 2.28299 1.88477 2.10658 2.29184 1.80753 1.94987 1.95058 1.95201 1.95380 1.85281 2.09909 2.26683 1.91727 1.91683 2.18031 2.18604 1.99021 1.89843 1.88637 1.91750 1.90385 1.86305 1.98440 1.89988 1.85322 1.91863 1.91794 1.88647 1.96581 1.90696 1.91190 1.91178 1.90266 1.86185 2.07767 2.10782 2.09770 2.07098 2.12929 2.08291 2.15026 2.14825 1.98467 2.10347 2.09224 2.08747 2.10585 2.09014 2.08719 1.93522 1.94782 1.93532 1.88285 1.87773 1.88223 -3.12695 0.01314 0.02556 -3.11754 -0.00687 3.14043 3.12359 -0.01230 1.78405 -2.35403 -0.32687 -1.27453 0.87057 2.89774 0.03947 -3.10782 3.09617 -0.05112 -0.00043 3.14116 3.14100 -0.00060 0.00013 2.10387 -2.10611 -3.14127 -1.03754 1.03567 0.00005 3.14157 3.14144 -0.00022 3.14095 0.00059 -0.00063 -3.14099 0.00084 -3.14023 -3.14076 0.00135 0.00023 3.14038 -2.10206 1.03809 2.10429 -1.03875 -3.14071 0.00233 -0.00051 -3.14065 1.11928 -1.01551 -3.08965 -1.02730 3.12110 1.04695 -3.04378 1.10462 -0.96953 3.11250 0.98371 -1.05004 -1.03453 3.11987 1.08612 1.00207 -1.12672 3.12272 1.04454 -3.13910 -1.04026 -3.11259 -1.01304 1.08579 -1.08136 1.01820 3.11703 0.00024 3.14154 -3.14129 0.00001 -0.00055 3.14143 3.14053 -0.00067 0.00001 3.14122 -3.14129 -0.00008 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00007 0.00000 0.00000 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0.00031 0.00016 0.00017 0.00023 0.00001 -0.00003 0.00009 0.00006 0.00003 0.00001 -0.00002 -0.00004 0.00006 0.00017 0.00011 0.00023 -0.00023 -0.00009 -0.00031 -0.00016 -0.00030 -0.00016 0.00012 -0.00002 0.00015 0.00000 0.00014 0.00020 0.00024 0.00020 0.00026 0.00031 0.00020 0.00026 0.00031 0.00036 0.00034 0.00038 0.00025 0.00024 0.00028 0.00029 0.00028 0.00032 -0.00005 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00001 0.00006 0.00005 -0.00003 0.00000 -0.00013 -0.00010 -0.00002 -0.00004 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00010 -0.00011 0.00008 -0.00007 0.00001 0.00001 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0.00009 0.00010 0.00008 -0.00004 -0.00005 0.00000 0.00000 -0.00010 -0.00011 -0.00008 -0.00008 -0.00007 -0.00006 -0.00003 -0.00005 0.00008 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00012 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00005 -0.00001 0.00017 -0.00015 0.00006 -0.00011 0.00004 -0.00004 0.00007 -0.00003 0.00001 -0.00013 0.00012 -0.00005 -0.00005 0.00004 0.00002 0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00053 0.00053 0.00139 0.00140 -0.00014 -0.00025 -0.00102 -0.00113 -0.00006 0.00000 0.00001 -0.00102 -0.00096 -0.00095 -0.00084 -0.00073 0.00015 0.00026 0.00000 -0.00004 -0.00005 -0.00009 0.00001 0.00016 0.00022 0.00006 0.00021 0.00027 -0.00003 0.00007 -0.00008 0.00002 0.00000 0.00000 0.00005 0.00004 0.00011 0.00033 0.00006 0.00028 -0.00001 0.00007 -0.00024 -0.00016 -0.00025 -0.00017 0.00000 -0.00008 0.00001 -0.00008 0.00030 0.00024 0.00023 0.00034 0.00027 0.00027 0.00031 0.00025 0.00024 0.00045 0.00044 0.00047 0.00037 0.00036 0.00039 0.00042 0.00041 0.00044 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00012 0.00010 0.00002 0.00000 -0.00002 0.00000 -0.00024 -0.00021 -0.00010 -0.00012 -0.00007 -0.00009 2.39486 2.66409 2.66081 1.92958 2.78184 2.63852 1.92830 2.69580 2.87359 2.65380 2.79680 2.67064 2.87332 2.09662 2.09657 2.60393 2.05651 2.92354 2.92145 2.09280 2.09653 2.09462 2.08531 2.91799 2.09778 2.09718 2.68283 2.07171 2.67581 2.07539 2.67636 2.07061 2.07088 2.09013 2.08895 2.09051 2.18877 2.02708 2.06728 2.11394 2.06336 2.10294 1.89836 2.10181 2.28301 1.88481 2.10659 2.29179 1.80752 1.95005 1.95043 1.95207 1.95369 1.85284 2.09904 2.26690 1.91724 1.91684 2.18018 2.18616 1.99017 1.89838 1.88641 1.91752 1.90385 1.86308 1.98436 1.89993 1.85320 1.91868 1.91792 1.88646 1.96584 1.90693 1.91187 1.91179 1.90267 1.86184 2.07768 2.10784 2.09766 2.07098 2.12935 2.08285 2.15026 2.14825 1.98467 2.10346 2.09221 2.08751 2.10585 2.09010 2.08723 1.93521 1.94780 1.93533 1.88286 1.87773 1.88223 -3.12642 0.01367 0.02695 -3.11614 -0.00700 3.14018 3.12257 -0.01344 1.78399 -2.35403 -0.32686 -1.27555 0.86962 2.89679 0.03863 -3.10854 3.09632 -0.05086 -0.00043 3.14111 3.14095 -0.00069 0.00014 2.10404 -2.10588 -3.14122 -1.03732 1.03594 0.00002 -3.14154 3.14135 -0.00021 3.14096 0.00059 -0.00058 -3.14095 0.00095 -3.13990 -3.14070 0.00164 0.00022 3.14045 -2.10230 1.03793 2.10404 -1.03892 -3.14071 0.00225 -0.00050 -3.14072 1.11958 -1.01527 -3.08942 -1.02696 3.12137 1.04722 -3.04347 1.10487 -0.96928 3.11295 0.98415 -1.04957 -1.03416 3.12023 1.08652 1.00249 -1.12631 3.12316 1.04459 -3.13904 -1.04021 -3.11254 -1.01299 1.08584 -1.08130 1.01825 3.11708 0.00036 -3.14155 -3.14126 0.00001 -0.00057 3.14143 3.14030 -0.00088 -0.00008 3.14110 -3.14136 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002902 0.000406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.595830e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 17 17 17 14 7 14 27 10 14 30 5 6 12 7 13 8 18 19 8 20 10 11 21 22 23 24 17 25 26 15 28 16 29 16 31 32 33 34 35 1.2673 1.4098 1.408 1.0211 1.4721 1.3963 1.0204 1.4266 1.5206 1.4043 1.48 1.4132 1.5205 1.1095 1.1094 1.3779 1.0883 1.5471 1.546 1.1075 1.1094 1.1084 1.1035 1.5441 1.1101 1.1098 1.4197 1.0963 1.416 1.0982 1.4163 1.0957 1.0959 1.106 1.1054 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 10 10 14 5 5 6 4 4 7 4 4 4 8 8 18 2 2 5 6 6 7 10 10 10 11 11 21 3 3 3 9 9 23 9 9 9 17 17 25 4 4 15 5 5 16 1 1 2 12 12 16 13 13 15 11 11 11 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 14 27 27 14 30 30 6 12 12 7 13 13 8 18 19 18 19 19 5 8 8 7 20 20 11 21 22 21 22 22 9 23 24 23 24 24 17 25 26 25 26 26 15 28 28 16 29 29 2 3 3 16 31 31 15 32 32 33 34 35 34 35 35 125.4079 116.142 118.4473 121.1208 118.2145 120.4919 108.7691 120.4251 130.8058 107.9892 120.6983 131.3125 103.5637 111.7195 111.7599 111.8418 111.9446 106.158 120.2687 129.8795 109.8517 109.8264 124.9226 125.251 114.0308 108.772 108.0812 109.8646 109.0823 106.7449 113.6978 108.8551 106.1816 109.9295 109.8901 108.0867 112.6325 109.2605 109.5437 109.5369 109.0141 106.6761 119.0417 120.7692 120.1891 118.6587 121.9996 119.3417 123.2007 123.0855 113.713 120.5199 119.8767 119.6034 120.6562 119.7563 119.5874 110.8797 111.6021 110.8854 107.8793 107.586 107.8438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 27 27 7 7 27 27 14 14 14 30 30 30 10 10 30 30 6 6 12 12 5 5 5 12 12 12 5 5 6 6 4 4 13 13 4 4 7 7 4 4 18 18 19 19 2 2 5 5 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 4 4 28 28 5 5 29 29 12 12 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 7 7 14 14 14 14 10 10 10 10 10 10 14 14 14 14 5 5 5 5 6 6 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 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 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 5 8 5 8 1 3 1 3 9 23 24 9 23 24 1 2 1 2 7 13 7 13 8 18 19 8 18 19 15 28 15 28 2 8 2 8 16 29 16 29 7 20 7 20 7 20 6 20 6 20 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 33 34 35 33 34 35 33 34 35 16 31 16 31 15 32 15 32 13 32 13 -179.1608 0.7527 1.4645 -178.6221 -0.3933 179.9335 178.9683 -0.7048 102.2187 -134.8759 -18.728 -73.0251 49.8803 166.0282 2.2617 -178.0647 177.3977 -2.9287 -0.0245 179.9751 179.9661 -0.0342 0.0077 120.543 -120.6711 -179.9816 -59.4464 59.3396 0.0027 -180.001 179.991 -0.0127 179.9632 0.0339 -0.0364 -179.9657 0.0481 -179.922 -179.9523 0.0776 0.0134 179.9305 -120.4389 59.4782 120.567 -59.5158 -179.9495 0.1337 -0.029 -179.9458 64.1299 -58.1843 -177.0241 -58.86 178.8258 59.986 -174.3957 63.2901 -55.5497 178.3328 56.3625 -60.1629 -59.274 178.7557 62.2302 57.4142 -64.5561 178.9185 59.8475 -179.857 -59.6026 -178.3386 -58.0431 62.2113 -61.9572 58.3383 178.5926 0.0138 -180.003 -179.9825 0.0007 -0.0316 179.9907 179.9393 -0.0384 0.0008 179.9786 -179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,11,9,15,16,12,13,6,8,10,4,5,7,14,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:35O1NNC3C3CC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6s7;;s3s9;s9;s4;s5;s1s2s3;s12;s13s15;s11;s6;s6;s8;s9;s9;s10;s10;s11;s11;s2;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323703 0.000000 2.321864 2.384958 0.000000 5.001738 3.685784 6.041946 0.000000 4.327885 2.526714 4.899676 1.428194 0.000000 4.315854 3.749431 5.881894 1.509650 2.396540 0.000000 2.848519 1.417815 3.716685 2.340095 1.483655 2.359341 0.000000 2.813527 2.503646 4.433963 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7.193955 3.287981 9.535180 8.588083 4.264193 8.310857 8.455206 6.039036 3.094238 2.521815 0.000000 2.380855 3.915761 2.071287 7.303883 6.356398 6.796195 4.981678 5.276836 2.184669 1.103509 3.536922 8.664394 7.015265 2.531575 9.157335 8.427128 4.752125 7.253998 7.311366 4.739119 2.506198 2.467675 1.790473 0.000000 5.463129 5.602938 3.463029 9.209033 7.926179 9.229661 6.977308 7.823721 2.180483 2.813675 1.110094 10.358803 7.957080 4.786287 10.380291 9.270184 2.182461 9.941879 9.724502 7.672556 3.098811 2.535418 2.603557 3.807651 0.000000 4.737957 4.464115 2.820931 7.860927 6.590665 7.980067 5.757294 6.672579 2.183912 2.847479 1.109776 8.953940 6.590817 3.911011 8.950743 7.867670 2.175449 8.808312 8.393892 6.662141 2.534527 3.095771 3.191633 3.857842 1.780718 0.000000 3.245603 1.021093 2.485255 4.000119 2.630807 4.417171 2.073326 3.379569 4.779170 3.956805 4.982603 5.070760 2.749875 2.096375 5.124875 4.154739 6.244155 5.142442 5.151853 3.902011 4.711158 5.816397 4.460768 4.384615 5.372514 4.185710 0.000000 7.212324 5.852070 8.196189 2.179273 3.455601 2.966281 4.529420 4.338140 10.277170 9.516856 10.742624 1.096295 3.955492 7.029222 2.186922 3.454831 11.735800 3.089347 3.088681 5.273104 9.779146 11.228338 10.199989 9.456522 11.339525 9.932522 6.086308 0.000000 5.298789 2.947664 4.688051 3.474838 2.201890 4.597198 2.977719 4.266970 6.862801 6.153669 6.789354 3.957283 1.098243 4.280263 3.449051 2.176031 7.908146 5.314190 5.314992 5.171594 6.748535 7.938932 6.562742 6.627473 7.140521 5.818148 2.244154 5.053501 0.000000 3.249071 2.514484 1.020416 6.124595 4.814230 6.266246 3.923405 4.943188 2.951086 2.151436 3.035263 7.268665 4.915544 2.106338 7.331446 6.287339 4.485728 6.934831 6.924487 5.037095 3.303781 3.941609 2.458048 2.982959 3.236681 2.461521 2.218583 8.259412 4.201742 0.000000 8.287017 6.350590 8.600175 3.427951 3.911634 4.826531 5.367958 5.793441 10.765570 10.046929 10.889477 2.183084 3.448487 7.726445 1.095719 2.177065 11.875330 5.157409 5.157620 6.865912 10.404397 11.814804 10.591509 10.248524 11.376162 9.929143 6.167444 2.516774 4.344285 8.358828 0.000000 7.530611 5.255437 7.177111 3.916440 3.429232 5.415460 4.794656 5.759787 9.317869 8.645794 9.175846 3.450818 2.178557 6.650033 2.177008 1.095860 10.184453 5.980828 5.981617 6.819498 9.129385 10.404484 9.049954 9.076514 9.535980 8.151921 4.707094 4.353713 2.498017 6.692237 2.498630 0.000000 5.911109 6.254246 4.737895 9.347252 8.266564 9.241733 7.337632 7.958442 2.835491 4.290563 2.196610 10.465242 8.452086 5.521061 10.610761 9.679743 1.106044 10.134183 9.389010 7.752247 2.629426 3.149389 4.828632 4.954328 3.107718 2.537492 6.226327 11.337666 7.835397 4.757938 11.576645 10.034629 0.000000 6.925039 6.931088 5.227925 10.189076 8.963610 10.275480 8.160164 8.986929 3.536624 4.791654 2.205254 11.239276 8.907363 6.299749 11.192402 10.098313 1.105419 11.153166 10.554626 8.890387 3.832178 3.808041 4.961906 5.678738 2.530981 2.524595 6.668754 12.195963 8.114526 4.957068 12.121107 10.287267 1.787741 0.000000 6.512159 7.118969 5.152019 10.513843 9.373671 10.346911 8.336408 8.952267 2.833742 4.272294 2.196832 11.697631 9.563711 6.178243 11.849595 10.858551 1.106242 11.140744 10.601765 8.642065 3.177431 2.598141 4.465928 4.919033 2.547437 3.102852 7.086220 12.596269 8.869534 5.207804 12.847430 11.196266 1.785067 1.787497 0.000000 1.0166231 0.1746692 0.1575574 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8222 LenP2D= 26345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.68D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.670946062156 -727.632617405049 0.038328657106 -727.926939590007 -0.294322184958 -727.873367395570 0.053572194437 -728.022515998804 -0.149148603234 -728.059250945764 -0.036734946960 -728.059713630120 -0.000462684356 -728.060151900251 -0.000438270132 -728.060184985329 -0.000033085078 -728.060335536569 -0.000150551240 -728.060335241243 0.000000295327 -728.060335964345 -0.000000723103 -728.060335988404 -0.000000024059 -728.060336015081 -0.000000026677 -728.060336017872 -0.000000002791 -728.060336017944 -0.000000000072 -728.060336017945 -0.000000000001 -728.060336018 17 7.248707324745e+02 -3.928428184563e+03 1.358485634243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97502034e-01 1.18595902e+00 -4.24469189e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005487239 -0.059924691 0.016283226 0.000424328 -0.008595845 -0.001397221 0.000108009 -0.010737531 0.011167400 -0.008070250 -0.003871714 -0.000670592 -0.006114322 -0.022053922 0.006301959 -0.000593513 -0.000707850 -0.000448237 -0.007234095 0.018985083 -0.004416336 0.007290106 -0.016477651 0.006555220 -0.001446236 -0.003671411 0.001370382 0.002908337 -0.009768623 -0.011860679 -0.001208597 0.000205906 -0.001264974 0.004576079 -0.001478117 0.001370729 -0.001971457 0.009044392 -0.003305017 0.003112998 0.065719276 -0.021343893 0.013292835 0.002034951 0.001998208 -0.001857387 0.010806559 -0.003883395 -0.002129982 0.005526552 0.002646204 0.001320767 -0.001215349 -0.000054890 0.000959072 -0.000805174 0.001297117 -0.006277358 -0.002205173 -0.000346842 0.001559995 0.000437440 -0.001495059 -0.001605472 0.001197619 -0.001620243 -0.000608997 -0.000751734 0.004072771 0.003920395 0.010515339 0.000086974 -0.000350982 -0.001025981 -0.000783368 0.002113382 0.001586483 0.000462007 -0.003021115 0.002468869 -0.001206684 0.004412980 -0.003859584 0.002111376 -0.004837128 0.006087443 -0.002821282 0.003575828 0.004913928 -0.002409143 0.004175225 0.002385468 0.000090865 0.001661941 0.004658409 -0.001155061 0.004433919 -0.001202815 0.004426282 -0.002416148 0.006257487 0.000666615 -0.004615916 -0.004478038 -0.000424419 0.065719276 0.010573359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.070243357718 -728.070359875145 -0.000116517428 -728.070358477675 0.000001397470 -728.070406466314 -0.000047988638 -728.070406310601 0.000000155713 -728.070406697565 -0.000000386963 -728.070406781849 -0.000000084284 -728.070406791336 -0.000000009487 -728.070406791807 -0.000000000471 -728.070406791968 -0.000000000161 -728.070406791977 -0.000000000009 -728.070406792 11 7.243403351580e+02 -3.908628047623e+03 1.348889432660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.724877 -14.036283 -14.022451 -10.024831 -9.940979 -9.929793 -9.912332 -9.908824 -9.908790 -9.905783 -9.903722 -9.903085 -9.901450 -9.898128 -9.893285 -9.885465 -9.885240 -0.955471 -0.861335 -0.837488 -0.790960 -0.736661 -0.717563 -0.685247 -0.660284 -0.643331 -0.624509 -0.584101 -0.557531 -0.548447 -0.532073 -0.516871 -0.513999 -0.495445 -0.472409 -0.434377 -0.414240 -0.409589 -0.401579 -0.397447 -0.388708 -0.383946 -0.376266 -0.371809 -0.369128 -0.352243 -0.339210 -0.337209 -0.324062 -0.321692 -0.318856 -0.306461 -0.305339 -0.293341 -0.288032 -0.286177 -0.282980 -0.225543 -0.218124 -0.212301 -0.208036 -0.172396 -0.049325 -0.035248 -0.002337 0.023783 0.044909 0.069789 0.086278 0.097235 0.098919 0.110871 0.117292 0.118555 0.124177 0.127109 0.133903 0.135264 0.148119 0.150398 0.162129 0.165651 0.168511 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13250 0.85923 0.97076 0.85590 1.29132 1.01740 1.07904 0.44290 0.23662 0.40242 1.15907 0.83122 0.81799 0.73059 0.96782 0.99147 1.17858 0.14970 0.18014 0.46329 1.15911 0.83125 0.81752 0.70727 0.95540 0.97323 1.19118 0.14461 0.16329 0.47393 1.17439 0.81382 0.75624 0.41206 0.92246 0.88726 0.77380 -0.13691 -0.08519 0.16950 1.17435 0.81376 0.75290 0.48491 0.89632 0.91736 0.79652 -0.04171 -0.08788 0.19533 1.17423 0.81417 0.72341 0.67639 0.87915 0.89174 0.92302 0.14656 0.12776 0.23185 1.17437 0.81402 0.76435 0.27594 0.82125 0.93053 0.83028 -0.06756 -0.03968 0.19005 1.17436 0.81413 0.74532 0.54892 0.88657 0.91885 0.79414 0.08463 0.15964 0.22603 1.17432 0.81425 0.72733 0.60382 0.90080 0.86641 0.88639 0.13592 0.08402 0.13435 1.17432 0.81425 0.73087 0.63983 0.77285 0.94643 0.91325 0.05210 0.19080 0.15124 1.17431 0.81432 0.72546 0.59908 0.89432 0.86790 0.88682 0.15536 0.10448 0.12999 1.17437 0.81406 0.74979 0.55770 0.92804 0.91166 0.77983 0.13776 0.11093 0.24255 1.17435 0.81407 0.74762 0.53305 0.91736 0.90897 0.79620 0.15312 0.06142 0.25806 1.17448 0.81439 0.79159 0.12152 0.84681 0.85721 0.79062 0.12381 0.05489 0.14503 1.17441 0.81418 0.75503 0.51639 0.92549 0.90137 0.77562 0.13051 0.01386 0.22848 1.17442 0.81415 0.75420 0.52705 0.90209 0.92527 0.77420 -0.00960 0.15942 0.23154 1.17426 0.81437 0.72508 0.68688 0.89796 0.91584 0.88618 0.19117 0.22104 0.17243 0.50379 0.25908 0.50385 0.25924 0.50624 0.20322 0.51147 0.27072 0.51192 0.29472 0.51442 0.27939 0.50753 0.23171 0.51386 0.29422 0.51504 0.29691 0.49981 0.21225 0.51617 0.24233 0.51786 0.27722 0.49952 0.21778 0.51600 0.25952 0.51639 0.26022 0.51039 0.27443 0.51121 0.27353 0.51043 0.27897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.288093 -0.469883 -0.416775 0.312562 0.098138 -0.588286 0.306438 -0.352609 -0.327599 -0.385951 -0.352044 -0.406689 -0.364215 0.279663 -0.235337 -0.252743 -0.685200 0.237133 0.236907 0.290538 0.217808 0.193361 0.206191 0.260758 0.191918 0.188047 0.287934 0.241494 0.204923 0.282698 0.224484 0.223386 0.215182 0.215254 0.210608 0.00000 -3.26483542e-01 1.37821845e+00 -3.01825801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8298 3.5031 -0.7672 3.6809 -86.6043 -100.1825 -104.3638 -7.9028 5.0674 -4.7784 10.4459 -3.1323 -7.3136 -7.9028 5.0674 -4.7784 44.5023 14.0543 -5.1822 42.0892 -1.5689 0.0172 1.6639 -3.8201 -5.1511 -5.4575 -7279.9552 -1187.5917 -384.8621 170.3766 164.6681 117.1662 -48.5672 48.0061 -30.9175 -1441.5982 -1413.5491 -270.8895 -36.6661 12.9477 25.7062 0 -728.0704068 8.016E-9 9.557E-6 7.766251,-2.3287821,-5.437469,-5.8755293,3.7674571,-3.552641 C01 [X(C14H18N2O1)] -0.3264835 1.3782185 -0.3018258 @ -0.000001132 -0.000007942 0.000005864 0.000033990 0.000006110 0.000024017 -0.000026251 -0.000000450 0.000025220 -0.000004109 0.000009250 0.000013055 0.000010643 -0.000016690 0.000009304 0.000021193 -0.000014957 -0.000028348 -0.000024545 0.000007274 -0.000006646 -0.000014310 0.000013329 -0.000006390 -0.000003686 -0.000007246 0.000008132 0.000002107 -0.000008165 -0.000004862 -0.000006544 0.000000459 0.000003513 -0.000004353 0.000002383 -0.000000633 -0.000010540 -0.000005648 -0.000017027 -0.000007707 0.000001529 -0.000005499 0.000004150 0.000007092 -0.000009336 0.000002771 0.000002726 -0.000007575 0.000003666 0.000004013 0.000002198 -0.000002058 -0.000002406 0.000009570 -0.000001763 0.000012783 0.000008116 0.000007009 -0.000005978 0.000011194 0.000003841 0.000000521 0.000005124 0.000001841 0.000002272 0.000006658 -0.000003131 -0.000006859 0.000002272 0.000003176 0.000003869 0.000005996 -0.000000898 -0.000004294 0.000000372 0.000003711 0.000001860 -0.000003170 -0.000001933 -0.000006509 -0.000020169 0.000005613 0.000002703 -0.000003874 -0.000002544 0.000008029 -0.000000635 0.000011616 -0.000004556 -0.000007304 0.000002382 -0.000001129 -0.000010486 -0.000004475 0.000002330 -0.000012010 0.000003648 0.000002167 0.000003742 0.000000778 0.000003577 -0.000003238 -0.000002156 -0.000001448 0.000002855 212.16259999999988 AuxInfo=1/0/N:17,11,9,15,16,12,13,6,8,10,4,5,7,14,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:35O1NNC3C3CC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6s7;;s3s9;s9;s4;s5;s1s2s3;s12;s13s15;s11;s6;s6;s8;s9;s9;s10;s10;s11;s11;s2;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000209749 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,11,9,15,16,12,13,6,8,10,4,5,7,14,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:35O1NNC3C3CC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6s7;;s3s9;s9;s4;s5;s1s2s3;s12;s13s15;s11;s6;s6;s8;s9;s9;s10;s10;s11;s11;s2;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1474.inp" -scrdir="/scratch/" chk=000209749-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 000209749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000085 0.000026 0.039826 0.013217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.3278837932 206 480 206 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,11,9,15,16,12,13,6,8,10,4,5,7,14,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:35O1NNC3C3CC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6s7;;s3s9;s9;s4;s5;s1s2s3;s12;s13s15;s11;s6;s6;s8;s9;s9;s10;s10;s11;s11;s2;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354299 0.000000 2.342546 2.348021 0.000000 5.112862 3.681147 6.020622 0.000000 4.393010 2.506262 4.839107 1.426562 0.000000 4.451580 3.760001 5.913782 1.520636 2.396533 0.000000 2.920135 1.409800 3.695414 2.351503 1.479995 2.373130 0.000000 2.935901 2.525349 4.480533 2.389275 2.339697 1.520466 1.377943 0.000000 3.756473 4.610697 2.528070 8.126726 7.030881 7.842373 5.831207 6.373803 0.000000 2.856179 3.730136 1.472098 7.338442 6.235991 7.047167 4.987713 5.548245 1.547065 0.000000 4.907902 5.117485 3.132587 8.628416 7.403221 8.594257 6.422964 7.204103 1.545962 2.594483 0.000000 6.508815 4.929182 7.275753 1.404331 2.456884 2.659988 3.686468 3.777384 9.405001 8.641344 9.793953 0.000000 5.359487 3.127485 5.223542 2.467957 1.413240 3.742235 2.636137 3.722595 7.432306 6.689901 7.524718 2.859219 0.000000 1.267319 1.408000 1.396253 4.854078 3.835963 4.578408 2.504036 3.110431 3.475556 2.498250 4.293923 6.183073 4.534649 0.000000 7.193677 5.264943 7.533186 2.433784 2.815959 3.905590 4.273949 4.752084 9.707241 8.972381 9.883904 1.419679 2.460854 6.634895 0.000000 6.705613 4.529223 6.634827 2.820653 2.433436 4.321036 3.868207 4.728684 8.817502 8.102838 8.843079 2.462412 1.415963 5.937054 1.416269 0.000000 6.058220 6.359049 4.558506 9.683246 8.512335 9.627138 7.571883 8.283729 2.571307 3.965803 1.544138 10.814960 8.621498 5.571199 10.899441 9.881983 0.000000 4.946000 4.467854 6.534113 2.189064 3.164639 1.109492 3.139494 2.190441 8.531104 7.607206 9.369317 3.032307 4.440530 5.190319 4.337887 4.900453 10.470247 0.000000 4.938283 4.469454 6.531830 2.189536 3.165845 1.109450 3.141293 2.191690 8.220774 7.591824 8.992201 3.032342 4.441518 5.186297 4.338317 4.901270 9.889580 1.773966 0.000000 2.377780 2.916375 4.377814 3.445256 3.390434 2.321768 2.194083 1.088258 6.011969 5.200561 7.036586 4.809644 4.738124 2.988841 5.833882 5.802787 8.085526 2.730890 2.732629 0.000000 3.432230 4.409455 2.771315 7.678054 6.687523 7.311259 5.469819 5.885752 1.107462 2.173150 2.186322 8.960720 7.200754 3.322220 9.348493 8.560096 2.816366 8.059251 7.561231 5.489814 0.000000 4.408830 5.586150 3.453196 9.077355 8.031011 8.682456 6.767796 7.190171 1.109444 2.165568 2.177688 10.387690 8.491802 4.348017 10.747272 9.886328 2.790237 9.312419 9.036067 6.706056 1.779136 0.000000 3.736150 4.390889 2.109578 8.027695 6.866185 7.819708 5.698846 6.341819 2.188841 1.108420 2.837841 9.292398 7.193955 3.287980 9.535180 8.588083 4.264193 8.310857 8.455206 6.039036 3.094237 2.521815 0.000000 2.380855 3.915761 2.071288 7.303883 6.356397 6.796195 4.981678 5.276836 2.184669 1.103509 3.536922 8.664393 7.015265 2.531575 9.157335 8.427128 4.752126 7.253997 7.311366 4.739119 2.506197 2.467675 1.790474 0.000000 5.463129 5.602937 3.463028 9.209032 7.926178 9.229661 6.977308 7.823720 2.180482 2.813675 1.110093 10.358803 7.957079 4.786286 10.380291 9.270183 2.182461 9.941879 9.724502 7.672555 3.098811 2.535418 2.603556 3.807651 0.000000 4.737958 4.464115 2.820931 7.860927 6.590666 7.980067 5.757295 6.672579 2.183912 2.847479 1.109776 8.953940 6.590818 3.911011 8.950743 7.867671 2.175449 8.808313 8.393892 6.662141 2.534527 3.095771 3.191633 3.857843 1.780718 0.000000 3.245603 1.021093 2.485255 4.000118 2.630807 4.417170 2.073325 3.379568 4.779170 3.956805 4.982604 5.070760 2.749874 2.096375 5.124874 4.154739 6.244156 5.142441 5.151852 3.902010 4.711158 5.816398 4.460768 4.384615 5.372513 4.185711 0.000000 7.212324 5.852070 8.196190 2.179273 3.455601 2.966281 4.529420 4.338140 10.277170 9.516856 10.742625 1.096296 3.955493 7.029222 2.186922 3.454832 11.735801 3.089347 3.088681 5.273104 9.779146 11.228339 10.199989 9.456522 11.339525 9.932523 6.086308 0.000000 5.298789 2.947664 4.688051 3.474838 2.201890 4.597198 2.977718 4.266969 6.862801 6.153668 6.789354 3.957282 1.098243 4.280263 3.449051 2.176031 7.908147 5.314190 5.314992 5.171594 6.748534 7.938932 6.562742 6.627472 7.140521 5.818149 2.244154 5.053502 0.000000 3.249072 2.514484 1.020415 6.124595 4.814230 6.266246 3.923405 4.943187 2.951087 2.151436 3.035264 7.268664 4.915543 2.106338 7.331446 6.287338 4.485729 6.934831 6.924487 5.037095 3.303781 3.941610 2.458048 2.982959 3.236681 2.461523 2.218583 8.259412 4.201741 0.000000 8.287017 6.350590 8.600175 3.427951 3.911633 4.826531 5.367957 5.793441 10.765570 10.046928 10.889477 2.183084 3.448487 7.726445 1.095719 2.177065 11.875330 5.157409 5.157619 6.865912 10.404396 11.814804 10.591508 10.248523 11.376161 9.929144 6.167443 2.516774 4.344285 8.358827 0.000000 7.530611 5.255437 7.177111 3.916440 3.429231 5.415459 4.794656 5.759787 9.317869 8.645794 9.175847 3.450817 2.178558 6.650033 2.177007 1.095859 10.184454 5.980828 5.981616 6.819497 9.129385 10.404485 9.049954 9.076514 9.535980 8.151922 4.707094 4.353713 2.498017 6.692237 2.498629 0.000000 5.911109 6.254246 4.737894 9.347252 8.266564 9.241732 7.337632 7.958442 2.835490 4.290563 2.196610 10.465242 8.452086 5.521061 10.610760 9.679742 1.106044 10.134182 9.389010 7.752246 2.629426 3.149389 4.828632 4.954328 3.107718 2.537491 6.226327 11.337666 7.835397 4.757939 11.576645 10.034629 0.000000 6.925039 6.931088 5.227924 10.189076 8.963610 10.275480 8.160165 8.986929 3.536624 4.791653 2.205254 11.239276 8.907362 6.299749 11.192401 10.098313 1.105418 11.153166 10.554626 8.890387 3.832178 3.808041 4.961905 5.678738 2.530982 2.524594 6.668755 12.195963 8.114526 4.957068 12.121107 10.287267 1.787741 0.000000 6.512160 7.118969 5.152019 10.513843 9.373672 10.346911 8.336409 8.952268 2.833742 4.272295 2.196832 11.697631 9.563711 6.178243 11.849595 10.858551 1.106241 11.140744 10.601765 8.642066 3.177432 2.598142 4.465929 4.919034 2.547437 3.102851 7.086220 12.596269 8.869534 5.207805 12.847430 11.196266 1.785067 1.787496 0.000000 C14H18N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,11,9,15,16,12,13,6,8,10,4,5,7,14,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:35O1NNC3C3CC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6s7;;s3s9;s9;s4;s5;s1s2s3;s12;s13s15;s11;s6;s6;s8;s9;s9;s10;s10;s11;s11;s2;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0166231 0.1746692 0.1575574 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= 9591 NPrTT= 48616 LenC2= 8222 LenP2D= 26345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.68D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.687899366207 -727.580785502316 0.107113863891 -727.920608331581 -0.339822829265 -727.901367314868 0.019241016714 -728.011775920507 -0.110408605640 -728.069195566177 -0.057419645669 -728.069552001052 -0.000356434875 -728.070372032747 -0.000820031695 -728.070419883928 -0.000047851181 -728.070423402087 -0.000003518158 -728.070413562396 0.000009839691 -728.070413534681 0.000000027715 -728.070413803305 -0.000000268624 -728.070413871852 -0.000000068547 -728.070413892345 -0.000000020493 -728.070413892701 -0.000000000357 -728.070413892768 -0.000000000067 -728.070413892766 0.000000000002 -728.070413893 18 7.243402735844e+02 -3.908627950666e+03 1.348889379396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748296. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 4.03D+02 1.20D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.15D+02 1.78D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 6.30D-01 6.66D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 2.99D-04 1.13D-03. 60 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 2.53D-08 1.54D-05. 9 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 2.37D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 1.09D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.660 8.661 178.159 14.752 -19.085 103.666 353.503 14.278 381.902 38.097 -68.656 173.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2013.600S 2017-11-11T21:22:07.000+01:00 -18.72487 -14.03629 -14.02246 -10.02483 -9.94098 -9.92979 -9.91233 -9.90883 -9.90879 -9.90579 -9.90372 -9.90309 -9.90145 -9.89813 -9.89328 -9.88546 -9.88524 -0.95547 -0.86134 -0.83749 -0.79096 -0.73666 -0.71756 -0.68525 -0.66028 -0.64333 -0.62451 -0.58410 -0.55753 -0.54845 -0.53207 -0.51687 -0.51400 -0.49545 -0.47242 -0.43438 -0.41424 -0.40959 -0.40158 -0.39745 -0.38871 -0.38395 -0.37627 -0.37181 -0.36913 -0.35224 -0.33921 -0.33721 -0.32406 -0.32169 -0.31886 -0.30646 -0.30534 -0.29334 -0.28803 -0.28618 -0.28298 -0.22554 -0.21812 -0.21230 -0.20804 -0.17240 -0.04932 -0.03525 -0.00234 0.02378 0.04491 0.06979 0.08628 0.09723 0.09892 0.11087 0.11729 0.11856 0.12417 0.12711 0.13390 0.13526 0.14812 0.15040 0.16213 0.16565 0.16851 0.17218 0.17666 0.18248 0.18749 0.19734 0.20511 0.21163 0.21335 0.21744 0.21823 0.22459 0.23377 0.24471 0.26172 0.26613 0.26820 0.27355 0.27589 0.28482 0.29684 0.29910 0.30658 0.31347 0.31537 0.32365 0.33043 0.33650 0.33764 0.34222 0.35760 0.36157 0.36998 0.37136 0.37988 0.38553 0.39316 0.39507 0.40765 0.41367 0.42178 0.42460 0.43239 0.43671 0.44814 0.45197 0.45509 0.46807 0.48697 0.49511 0.49712 0.51709 0.52193 0.53390 0.54723 0.57148 0.59635 0.60702 0.61258 0.62214 0.64544 0.66191 0.67628 0.69348 0.70474 0.71564 0.74124 0.77991 0.79371 0.81842 0.82243 0.86396 0.87545 0.89094 0.91555 0.91983 0.92977 0.94664 0.95704 0.96412 0.97731 0.99966 1.00924 1.01732 1.03126 1.05679 1.07903 1.08712 1.09761 1.10696 1.11447 1.12544 1.15097 1.16770 1.18167 1.20019 1.21259 1.22770 1.24445 1.30175 1.31028 1.37081 1.40612 1.43229 1.45925 1.49801 1.69312 22.29007 22.41503 22.49100 22.50643 22.58289 22.58544 22.59540 22.62289 22.64091 22.65876 22.68712 22.70123 22.74595 22.79729 31.47591 31.51553 41.55779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.288069 -0.469862 -0.416779 0.312676 0.098187 -0.588389 0.306431 -0.352573 -0.327552 -0.385914 -0.352066 -0.406746 -0.364290 0.279576 -0.235312 -0.252764 -0.685190 0.237137 0.236907 0.290520 0.217794 0.193349 0.206176 0.260748 0.191925 0.188049 0.287948 0.241521 0.204946 0.282707 0.224480 0.223397 0.215177 0.215249 0.210605 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 O N N C C C C C C C C C C C C C C -0.288069 -0.181913 -0.134072 0.312676 0.098187 -0.114345 0.306431 -0.062053 0.083591 0.081011 0.027907 -0.165226 -0.159344 0.279576 -0.010833 -0.029366 -0.044159 0.00000 -3.79752136e-01 1.34621037e+00 -3.74738436e-01 2.34659956e+02 8.66115888e+00 1.78158535e+02 1.47519516e+01 -1.90850259e+01 1.03665706e+02 -7.6247 -3.6137 -0.0007 -0.0006 0.0004 8.2388 12.2814 22.5125 54.4477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8334 22.1924 54.4398 65.4585 77.4133 99.7650 118.8652 161.6292 194.4367 205.8412 228.0573 239.6391 270.9952 276.0052 299.4823 350.9945 398.0573 411.9812 445.2740 477.3230 508.5101 542.2592 557.6638 591.2548 619.6525 678.8982 705.6842 706.3604 717.9366 736.6967 767.0305 788.6943 805.7783 828.0406 832.0110 850.7712 855.6281 916.4800 917.2880 949.7389 972.3723 974.4136 978.5920 996.9520 1022.7139 1047.4602 1073.5217 1105.5752 1109.6880 1117.4873 1131.3500 1145.7799 1169.5379 1195.3615 1204.0987 1210.9289 1227.8319 1257.1104 1259.7983 1286.3260 1293.9945 1306.6817 1324.9484 1348.8590 1364.4163 1391.2403 1400.1305 1422.3846 1447.0395 1452.1149 1456.5813 1461.5148 1472.7729 1477.3661 1485.2588 1487.2426 1511.4280 1589.2168 1619.9025 1624.3538 1645.8471 2955.3631 2970.1390 2974.3202 2976.3148 2982.8838 3000.5841 3008.4712 3043.1076 3071.8982 3074.2592 3076.0095 3100.2282 3123.5702 3137.7199 3159.4888 3235.7097 3536.9527 3555.0006 3.7707 4.1583 4.5955 3.2687 2.1120 3.7273 3.1615 3.1270 4.3547 3.9796 1.2702 2.5352 2.3669 2.0723 3.2534 1.5271 2.8792 2.7432 4.0942 3.1033 2.6046 6.6395 1.2329 5.9834 3.8074 4.0493 4.4858 9.0162 1.7512 1.3173 1.9955 2.7450 1.2723 2.7185 3.3359 1.3353 1.7834 1.8911 1.6188 1.6967 2.0575 1.7155 1.3283 2.0878 2.2066 3.2235 2.9953 2.4592 1.1374 2.0333 1.9013 2.0084 1.1359 2.1254 1.9528 1.6157 1.3544 1.6170 1.5718 1.1049 1.6429 1.2815 2.5820 1.5304 1.3318 1.2117 4.0268 1.2183 2.2343 1.1686 1.0946 2.3858 1.0711 1.0427 1.1459 1.6279 2.5488 6.4931 7.1017 5.5636 5.6610 1.0587 1.0607 1.0436 1.0533 1.0672 1.0990 1.0982 1.1011 1.1003 1.0995 1.0976 1.0883 1.0873 1.0931 1.0998 1.0964 1.0765 1.0769 0.0003 0.0012 0.0080 0.0083 0.0075 0.0219 0.0263 0.0481 0.0970 0.0993 0.0389 0.0858 0.1024 0.0930 0.1719 0.1108 0.2688 0.2743 0.4783 0.4166 0.3968 1.1503 0.2259 1.2324 0.8613 1.0996 1.3162 2.6505 0.5318 0.4212 0.6917 1.0060 0.4867 1.0982 1.3606 0.5695 0.7692 0.9359 0.8025 0.9017 1.1462 0.9597 0.7495 1.2226 1.3598 2.0838 2.0338 1.7710 0.8252 1.4960 1.4338 1.5534 0.9154 1.7893 1.6682 1.3959 1.2030 1.5056 1.4698 1.0772 1.6207 1.2892 2.6706 1.6406 1.4607 1.3818 4.6510 1.4522 2.7565 1.4519 1.3683 3.0026 1.3688 1.3409 1.4894 2.1215 3.4305 9.6620 10.9797 8.6491 9.0348 5.4482 5.5132 5.4396 5.4975 5.5944 5.8300 5.8564 6.0080 6.1177 6.1224 6.1187 6.1630 6.2502 6.3407 6.4686 6.7632 7.9345 8.0188 0.3073 0.0202 4.9811 5.6384 3.4997 2.8367 1.1569 0.2903 0.4045 3.1368 0.2593 4.5677 1.4643 9.4859 8.9051 37.6227 14.1329 2.1441 0.3704 3.5161 1.0505 1.4429 177.9577 3.2303 1.2553 3.2619 11.2188 6.3868 42.8798 12.4202 58.9355 1.1756 56.0003 1.1254 1.2610 0.0441 2.5522 3.1498 4.4977 0.4617 0.1338 26.0488 0.1644 5.6377 9.8044 2.6589 6.9556 4.1624 1.3087 3.7042 1.9715 0.5462 0.4256 18.4854 157.5550 50.1654 25.2261 0.7082 145.8059 0.8283 1.3530 38.8487 36.5657 1.9573 2.3987 9.2500 3.3410 16.2854 21.1907 34.5722 5.9726 54.2234 14.5653 9.2770 53.1056 215.3605 600.9936 52.3085 2.9710 50.1223 182.7024 30.6710 27.1049 18.2339 65.5149 52.6767 8.6746 11.8808 56.3098 76.7061 38.6904 18.3913 26.1945 1.0010 31.2530 32.9203 2.0599 9.9967 14.8843 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.06 -0.01 0.00 0.02 -0.08 0.01 0.03 -0.13 -0.04 0.02 0.08 -0.01 0.00 -0.02 -0.08 0.05 0.16 -0.03 0.03 0.00 -0.07 0.05 0.10 0.05 -0.05 -0.05 0.00 0.05 -0.13 0.06 -0.05 0.10 -0.03 0.00 0.09 0.03 -0.03 -0.11 -0.02 0.04 -0.07 0.00 -0.03 0.00 0.04 -0.04 -0.10 0.13 -0.14 0.18 -0.07 0.00 0.24 -0.13 0.12 0.19 -0.09 0.07 0.13 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