Gaussian 09 GINC-KIMIK2070 CBGUSER 000272560 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 266.18679999999983 0 1 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13571.inp" -scrdir="/scratch/" chk=000272560.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 000272560 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 16 16 17 17 18 19 19 20 21 21 21 11 18 21 13 6 9 22 6 7 10 8 11 12 13 23 16 17 14 24 13 15 25 15 26 27 18 28 19 29 20 20 30 31 32 33 34 1.2032 1.3717 1.4496 1.2044 1.4027 1.4296 1.0224 1.4961 1.4116 1.4001 1.3581 1.4974 1.3972 1.4594 1.0924 1.3963 1.4154 1.4011 1.0902 1.5572 1.3999 1.0943 1.3956 1.0908 1.0902 1.4094 1.0899 1.3931 1.0851 1.4017 1.3985 1.0919 1.0831 1.0987 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 9 6 6 7 4 4 5 5 5 11 6 6 13 4 4 16 5 5 14 1 1 7 7 7 15 3 3 8 10 10 15 12 12 14 9 9 18 9 9 19 2 2 16 17 17 20 18 18 19 2 2 2 32 32 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 22 22 7 10 10 5 8 8 11 12 12 13 23 23 16 17 17 14 24 24 7 13 13 15 25 25 8 11 11 15 26 26 14 27 27 18 28 28 19 29 29 16 20 20 20 30 30 19 31 31 32 33 34 33 34 34 118.121 126.5537 117.343 115.8096 118.3576 122.6506 118.9733 115.607 124.0615 120.3234 120.0184 120.5383 119.441 122.4625 122.933 114.6045 121.9671 117.0714 120.872 120.2776 120.9084 118.8036 123.5099 122.8751 113.6035 119.9737 119.4213 120.605 126.1869 120.8403 112.966 120.4365 119.5557 120.0076 119.7581 119.9331 120.3081 118.1149 122.6719 119.2062 119.2257 120.8308 119.9353 112.2774 125.5371 122.184 121.4608 119.3602 119.1786 118.1348 121.7264 120.1388 101.5945 110.3248 110.3174 111.0496 110.9578 112.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 9 9 22 22 6 6 22 22 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 12 12 5 5 11 11 6 6 23 23 4 4 17 17 4 4 16 16 5 5 24 24 1 1 7 7 7 7 25 25 10 10 26 26 9 9 28 28 9 9 29 29 2 2 16 16 17 17 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 21 21 21 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 20 32 33 34 5 8 5 8 16 17 16 17 4 8 4 8 11 12 11 12 14 24 14 24 13 23 13 23 1 13 1 13 15 25 15 25 3 11 3 11 18 28 18 28 19 29 19 29 15 26 15 26 3 8 3 8 14 27 14 27 12 27 12 27 2 20 2 20 20 30 20 30 19 31 19 31 18 31 18 31 -179.4316 1.0035 179.5327 -62.6277 61.8017 -166.6842 14.3521 19.8313 -159.1324 32.9263 -150.4868 -153.5021 23.0848 -161.6658 17.3396 19.9141 -161.0805 -1.5134 179.0281 176.9661 -2.4924 -179.8942 1.292 1.695 -177.1188 177.0856 -2.8595 -1.8318 178.2231 152.4448 -26.3512 -28.0907 153.1133 1.6057 -178.4822 -177.856 2.0561 154.4298 -26.5136 -25.6208 153.4357 177.5146 -1.5176 1.0556 -177.9766 -177.4446 3.5939 -0.818 -179.7796 -0.0206 -179.9025 178.818 -1.0639 39.746 -139.3672 -141.4494 39.4375 0.0997 179.7754 -179.8114 -0.1357 -0.8934 179.4322 178.988 -0.6864 179.7883 -0.63 -1.145 178.4367 0.119 -179.6462 179.09 -0.6752 179.4838 -0.55 -0.0404 179.9257 0.2998 -179.6669 -179.9346 0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9939 LenP2D= 32088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.01036 0.01323 0.01370 0.01443 0.01502 0.01692 0.01742 0.01772 0.01874 0.01971 0.02002 0.02020 0.02033 0.02053 0.02058 0.02066 0.02086 0.02087 0.02097 0.02102 0.02115 0.02119 0.02126 0.02127 0.02147 0.02678 0.03353 0.04330 0.09938 0.10617 0.15774 0.15899 0.15925 0.15981 0.15990 0.15998 0.15998 0.15999 0.16000 0.16002 0.16055 0.16087 0.16622 0.21977 0.22015 0.22170 0.22613 0.23195 0.23498 0.23684 0.24431 0.24598 0.24846 0.24894 0.25001 0.25024 0.25621 0.25958 0.29072 0.31711 0.33226 0.33841 0.34300 0.34335 0.34402 0.34435 0.34616 0.34710 0.34746 0.34791 0.34820 0.35046 0.35387 0.35736 0.38086 0.39377 0.40201 0.41192 0.41413 0.41867 0.42568 0.44075 0.44246 0.44586 0.44802 0.45712 0.45738 0.45994 0.46290 0.47202 0.47800 0.52833 0.54445 0.80948 1.02789 RFO step: Lambda=-1.17421695D-06. 1 2 3 0.00129656 0.00000236 0.00000000 0.00001477 0.00001475 0.00001475 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 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 2.38473 2.64420 2.77019 2.40723 2.63490 2.69252 1.92983 2.81902 2.70084 2.68426 2.62784 2.83467 2.67479 2.74418 2.06480 2.66913 2.69160 2.66838 2.07092 2.92330 2.66217 2.06942 2.67174 2.06963 2.06860 2.67528 2.06399 2.65801 2.07143 2.67983 2.67182 2.06991 2.06561 2.07765 2.09253 2.09210 2.05634 2.26206 2.02374 1.99115 2.08179 2.13867 2.06265 2.02379 2.14871 2.11049 2.11805 2.10021 2.06451 2.15480 2.11058 2.01551 2.13624 2.05136 2.09368 2.11303 2.11655 2.05288 2.12324 2.11122 2.04872 2.10822 2.05281 2.12211 2.14172 2.09066 2.05028 2.09972 2.08707 2.09633 2.08180 2.10194 2.09933 2.08759 2.13064 2.06442 2.08673 2.09572 2.10055 1.99792 2.17362 2.11155 2.11683 2.08446 2.08183 2.06981 2.12008 2.09330 1.83167 1.94267 1.94179 1.91553 1.91445 1.91605 3.13643 0.00932 -3.13875 -1.06779 1.07523 -2.93737 0.22515 0.33245 -2.78822 0.59966 -2.60834 -2.66821 0.40698 -3.04487 0.07629 0.10972 -3.05230 -0.05454 3.11851 3.07462 -0.03552 -3.11590 0.06769 0.03856 -3.06103 3.07361 0.00809 -0.04605 -3.11157 -3.13290 0.00500 -0.02215 3.11576 0.00752 3.13985 -3.10356 0.02876 -3.11176 -0.00506 -0.04246 3.06425 3.09299 -0.01254 0.01936 -3.08616 -3.08741 0.07535 -0.01054 -3.13096 -0.01343 3.14058 3.08765 -0.04152 -0.01184 -3.11961 3.13341 0.02564 0.01834 -3.13893 -3.11361 0.01230 -0.01549 -3.14143 3.11362 -0.01232 -3.13965 -0.01197 -0.03276 3.09492 -0.00604 -3.13515 3.11432 -0.01478 3.12192 -0.01788 -0.00430 3.13909 0.01336 -3.12999 -3.14070 -0.00087 0.00003 0.00015 0.00011 -0.00019 0.00006 0.00000 -0.00002 0.00016 -0.00002 0.00006 0.00004 -0.00009 -0.00008 -0.00010 -0.00004 0.00008 -0.00007 -0.00005 -0.00004 -0.00019 -0.00001 -0.00002 -0.00012 -0.00001 -0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00009 -0.00006 -0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00005 0.00014 -0.00003 -0.00010 -0.00007 0.00018 -0.00012 0.00024 -0.00019 -0.00005 0.00000 0.00008 -0.00007 0.00005 -0.00005 0.00000 0.00015 -0.00003 -0.00012 0.00004 0.00006 -0.00010 0.00002 -0.00013 0.00011 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00008 -0.00007 -0.00001 0.00005 0.00000 -0.00005 -0.00003 0.00001 0.00002 0.00010 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00006 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00002 0.00005 0.00008 0.00003 0.00000 0.00009 0.00002 0.00002 0.00000 -0.00016 0.00000 -0.00012 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00025 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00004 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-0.00008 0.00392 0.00507 0.00365 0.00480 -0.00009 -0.00018 -0.00012 -0.00021 -0.00007 0.00002 -0.00009 -0.00001 -0.00005 -0.00002 -0.00009 -0.00007 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00005 0.00003 -0.00007 0.00032 0.00030 -0.00023 -0.00002 -0.00008 -0.00001 0.00033 -0.00007 0.00007 0.00009 -0.00016 -0.00021 -0.00002 -0.00008 0.00012 -0.00014 -0.00007 -0.00005 -0.00042 0.00004 -0.00005 -0.00021 -0.00002 -0.00004 -0.00002 -0.00009 0.00004 0.00001 -0.00004 -0.00012 -0.00010 -0.00001 0.00001 -0.00002 -0.00004 0.00029 0.00079 -0.00009 -0.00056 -0.00014 0.00054 -0.00040 0.00070 -0.00064 -0.00009 0.00005 0.00034 -0.00037 0.00024 -0.00032 0.00010 0.00057 -0.00018 -0.00039 0.00018 0.00038 -0.00054 0.00013 -0.00044 0.00031 -0.00009 0.00030 -0.00021 0.00011 0.00011 -0.00024 0.00004 -0.00007 0.00003 -0.00007 0.00003 0.00005 0.00037 -0.00008 -0.00029 0.00013 -0.00031 0.00017 0.00018 -0.00002 -0.00016 0.00013 0.00007 -0.00020 -0.00008 0.00008 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0.00027 0.00005 0.00191 0.00352 0.00214 0.00375 0.00009 -0.00018 -0.00027 -0.00054 -0.00009 0.00018 0.00013 0.00040 -0.00008 0.00020 -0.00020 0.00008 0.00013 0.00005 0.00001 -0.00007 0.00026 0.00019 -0.00006 -0.00013 -0.00011 -0.00004 -0.00003 0.00004 2.38478 2.64453 2.77047 2.40706 2.63496 2.69247 1.92982 2.81942 2.70079 2.68435 2.62792 2.83436 2.67459 2.74405 2.06469 2.66928 2.69144 2.66829 2.07084 2.92264 2.66219 2.06936 2.67149 2.06960 2.06855 2.67529 2.06387 2.65806 2.07141 2.67969 2.67168 2.06981 2.06559 2.07766 2.09246 2.09202 2.05655 2.26279 2.02357 1.99067 2.08162 2.13923 2.06227 2.02451 2.14811 2.11035 2.11799 2.10053 2.06426 2.15497 2.11033 2.01565 2.13681 2.05122 2.09325 2.11318 2.11686 2.05243 2.12334 2.11073 2.04911 2.10813 2.05310 2.12192 2.14184 2.09072 2.05005 2.09977 2.08700 2.09634 2.08176 2.10196 2.09936 2.08794 2.13054 2.06416 2.08686 2.09541 2.10071 1.99817 2.17347 2.11146 2.11701 2.08450 2.08160 2.06966 2.12017 2.09335 1.83231 1.94261 1.94171 1.91551 1.91442 1.91566 3.13664 0.00923 -3.13893 -1.06766 1.07475 -2.93604 0.22783 0.33294 -2.78637 0.59699 -2.61089 -2.67004 0.40527 -3.04371 0.07612 0.11063 -3.05272 -0.05420 3.11829 3.07520 -0.03549 -3.11568 0.06771 0.03854 -3.06127 3.07423 0.00777 -0.04402 -3.11049 -3.13482 0.00286 -0.02350 3.11417 0.00747 3.14014 -3.10416 0.02851 -3.11391 -0.00886 -0.04372 3.06133 3.09294 -0.01246 0.01918 -3.08622 -3.08755 0.07532 -0.01051 -3.13083 -0.01338 3.14041 3.08792 -0.04148 -0.00993 -3.11609 3.13556 0.02939 0.01843 -3.13911 -3.11388 0.01176 -0.01558 -3.14125 3.11375 -0.01192 -3.13973 -0.01177 -0.03296 3.09500 -0.00592 -3.13510 3.11433 -0.01485 3.12218 -0.01769 -0.00435 3.13896 0.01326 -3.13003 -3.14073 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000057 0.007992 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584904e-06 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 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 16 16 17 17 18 19 19 20 21 21 21 11 18 21 13 6 9 22 6 7 10 8 11 12 13 23 16 17 14 24 13 15 25 15 26 27 18 28 19 29 20 20 30 31 32 33 34 1.2619 1.3993 1.4659 1.2739 1.3943 1.4248 1.0212 1.4918 1.4292 1.4204 1.3906 1.5 1.4154 1.4522 1.0926 1.4124 1.4243 1.412 1.0959 1.5469 1.4088 1.0951 1.4138 1.0952 1.0947 1.4157 1.0922 1.4066 1.0962 1.4181 1.4139 1.0954 1.0931 1.0994 1.1073 1.1071 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 18 6 6 9 6 6 7 4 4 5 5 5 11 6 6 13 4 4 16 5 5 14 1 1 7 7 7 15 3 3 8 10 10 15 12 12 14 9 9 18 9 9 19 2 2 16 17 17 20 18 18 19 2 2 2 32 32 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 22 22 7 10 10 5 8 8 11 12 12 13 23 23 16 17 17 14 24 24 7 13 13 15 25 25 8 11 11 15 26 26 14 27 27 18 28 28 19 29 29 16 20 20 20 30 30 19 31 31 32 33 34 33 34 34 117.8194 129.6064 115.9516 114.0847 119.278 122.5368 118.1812 115.9546 123.1121 120.9222 121.3552 120.3334 118.2877 123.4609 120.9273 115.4803 122.3974 117.5343 119.9591 121.0674 121.2693 117.6215 121.6528 120.964 117.3829 120.7922 117.6175 121.5881 122.7117 119.786 117.4724 120.3051 119.5801 120.1109 119.2785 120.4324 120.2829 119.6101 122.0765 118.2823 119.5607 120.0757 120.3524 114.4724 124.5395 120.9828 121.2857 119.4307 119.2799 118.5911 121.4718 119.937 104.9469 111.307 111.2565 109.7519 109.6898 109.7813 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 21 21 18 18 18 9 9 22 22 6 6 22 22 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 12 12 5 5 11 11 6 6 23 23 4 4 17 17 4 4 16 16 5 5 24 24 1 1 7 7 7 7 25 25 10 10 26 26 9 9 28 28 9 9 29 29 2 2 16 16 17 17 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 18 18 21 21 21 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 20 32 33 34 5 8 5 8 16 17 16 17 4 8 4 8 11 12 11 12 14 24 14 24 13 23 13 23 1 13 1 13 15 25 15 25 3 11 3 11 18 28 18 28 19 29 19 29 15 26 15 26 3 8 3 8 14 27 14 27 12 27 12 27 2 20 2 20 20 30 20 30 19 31 19 31 18 31 18 179.7044 0.5339 -179.837 -61.18 61.606 -168.2987 12.9002 19.0477 -159.7533 34.358 -149.4469 -152.877 23.3181 -174.4582 4.3711 6.2866 -174.884 -3.125 178.6775 176.1626 -2.0349 -178.5277 3.8786 2.2093 -175.3843 176.1047 0.4638 -2.6386 -178.2796 -179.5022 0.2865 -1.269 178.5197 0.4309 179.9 -177.821 1.648 -178.2908 -0.2898 -2.4326 175.5684 177.2151 -0.7186 1.1095 -176.8242 -176.8957 4.317 -0.6038 -179.3911 -0.7695 179.9421 176.9092 -2.3792 -0.6784 -178.7405 179.5314 1.4693 1.0509 -179.8475 -178.3968 0.7048 -0.8875 -179.9905 178.3971 -0.7059 -179.8887 -0.6857 -1.8769 177.3261 -0.3463 -179.6306 178.4376 -0.8467 178.8731 -1.0242 -0.2463 179.8564 0.7658 -179.3353 -179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 266.18679999999983 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.333036 0.000000 2.911967 6.067080 0.000000 5.320796 4.780452 4.793451 0.000000 3.591523 6.614442 4.036665 2.453556 0.000000 3.998393 5.240504 3.560116 1.402738 1.496077 0.000000 2.383115 7.527827 3.587085 3.716809 1.411578 2.497383 0.000000 3.551728 4.876605 2.378238 2.438464 2.476761 1.358103 2.876176 0.000000 6.347665 3.598499 5.289155 1.429624 3.816936 2.529866 5.008685 3.028275 0.000000 4.778716 7.241737 5.362296 2.890038 1.400125 2.541423 2.422320 3.742392 4.258645 0.000000 1.203226 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0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.474926 0.000000 2.829138 6.295711 0.000000 5.592005 4.852840 4.840957 0.000000 3.702729 6.750411 4.232987 2.447484 0.000000 4.201972 5.375053 3.665079 1.394331 1.491760 0.000000 2.414409 7.640158 3.765157 3.752668 1.429222 2.520591 0.000000 3.719312 5.031840 2.393912 2.448739 2.508206 1.390594 2.907293 0.000000 6.642656 3.675746 5.337013 1.424818 3.824004 2.550942 5.053226 3.073570 0.000000 4.858084 7.440972 5.651796 2.869676 1.420447 2.553890 2.444965 3.811257 4.250806 0.000000 1.261943 7.432478 2.444083 4.330743 2.554195 2.940211 1.500041 2.564063 5.397774 3.834947 0.000000 2.838390 8.972821 4.940738 4.912868 2.467687 3.823822 1.415440 4.322671 6.283209 2.815392 2.503193 0.000000 2.448324 6.126383 1.273854 3.791421 2.959187 2.503864 2.603399 1.452158 4.525187 4.378088 1.546941 3.895003 0.000000 5.077557 8.803819 6.489389 4.279376 2.466098 3.846661 2.824942 4.973743 5.659976 1.412044 4.323457 2.435498 5.246021 0.000000 4.246740 9.500947 6.197863 5.133383 2.858533 4.349809 2.455534 5.186238 6.546201 2.451029 3.809488 1.408759 5.058245 1.413826 0.000000 6.800364 2.367132 5.083432 2.486285 4.523083 3.144669 5.566189 3.163846 1.412440 5.158282 5.624022 6.875725 4.513429 6.550746 7.306535 0.000000 7.853103 4.218849 6.571538 2.436216 4.851618 3.730916 6.152794 4.342673 1.424334 5.018223 6.607455 7.296506 5.781619 6.371691 7.398501 2.456220 0.000000 8.107149 1.399253 6.139753 3.766659 5.927776 4.538717 6.974631 4.456326 2.444412 6.498979 6.963605 8.290778 5.749026 7.895527 8.703645 1.415696 2.823318 0.000000 8.996707 3.751251 7.407973 3.727123 6.172388 4.953599 7.440471 5.347826 2.446198 6.379806 7.768156 8.632250 6.779217 7.738906 8.771177 2.823630 1.406560 2.434963 0.000000 9.128780 2.493792 7.238003 4.266504 6.647397 5.301713 7.816014 5.414756 2.843651 7.037884 7.942733 9.091541 6.784901 8.433271 9.372552 2.466203 2.458230 1.418102 1.413865 0.000000 9.890064 1.465922 7.594927 6.179201 8.184662 6.795633 9.096960 6.447003 4.895996 8.826713 8.867498 10.433037 7.521206 10.198200 10.940181 3.716213 5.133939 2.453847 4.302393 2.890280 0.000000 6.056234 5.657366 5.666985 1.021223 2.556257 2.057500 3.959417 3.312305 2.064118 2.470502 4.818474 4.908560 4.539966 3.815815 4.861352 3.319950 2.559636 4.476822 3.942442 4.741171 6.915742 0.000000 4.592869 4.197707 2.612383 2.723646 3.507938 2.165512 3.998460 1.092644 2.810915 4.713377 3.536080 5.413878 2.160516 5.958974 6.257006 2.592109 4.021787 3.697809 4.800239 4.687016 5.554841 3.695082 0.000000 5.842792 7.088307 6.292178 2.568159 2.198775 2.810954 3.451827 4.187673 3.790485 1.095882 4.742343 3.909377 5.034414 2.151672 3.425682 4.814189 4.357321 6.050788 5.686717 6.436034 8.402763 1.901109 4.917636 0.000000 2.467960 9.693493 5.035946 5.865434 3.442749 4.673948 2.154014 4.927365 7.197082 3.909827 2.657383 1.095090 4.193531 3.440955 2.190891 7.693291 8.257082 9.101238 9.571346 9.968064 11.156243 5.937828 5.997393 5.003740 0.000000 6.150284 9.434781 7.563397 4.917900 3.452274 4.724261 3.920007 5.941131 6.225549 2.172585 5.418229 3.430630 6.310877 1.095198 2.179902 7.190095 6.773058 8.472197 8.113510 8.896578 10.784112 4.286690 6.878050 2.461154 4.354575 0.000000 4.902467 10.570506 7.113789 6.202363 3.953175 5.444385 3.448030 6.254674 7.614732 3.443558 4.680795 2.178324 6.030702 2.181295 1.094656 8.386292 8.425710 9.779671 9.803711 10.434765 12.009140 5.873099 7.332293 4.324043 2.536894 2.515291 0.000000 6.137795 2.532374 4.395675 2.769839 4.272791 2.963205 5.126008 2.721402 2.196913 5.073494 5.028150 6.444131 3.893317 6.402698 7.002133 1.092219 3.459796 2.159262 3.914587 3.439789 3.996188 3.710218 2.224407 4.912428 7.177023 7.130919 8.072213 0.000000 8.020436 5.314571 7.036430 2.652375 4.831308 3.951242 6.160805 4.766634 2.189782 4.786244 6.784520 7.178284 6.148345 6.043390 7.136019 3.449030 1.096156 3.919351 2.176735 3.449788 6.208513 2.373629 4.623834 4.063068 8.171893 6.341355 8.110538 4.371467 0.000000 9.933105 4.654147 8.391606 4.600333 7.015256 5.873550 8.311800 6.331639 3.437731 7.102150 8.703633 9.452316 7.756232 8.410890 9.504238 3.918979 2.166169 3.427841 1.095351 2.171095 4.964303 4.644860 5.801498 6.337771 10.413899 8.693459 10.505841 5.009859 2.498742 0.000000 10.137099 2.790887 8.119821 5.359211 7.737625 6.381869 8.893114 6.425583 3.936639 8.120021 8.971117 10.177640 7.759017 9.510718 10.462311 3.462703 3.442988 2.196444 2.176314 1.093074 2.593511 5.810790 5.630535 7.491612 11.044736 9.948754 11.522640 4.346234 4.344384 2.495084 0.000000 10.113255 2.046727 7.751297 6.897870 8.718990 7.359393 9.519841 6.878757 5.708757 9.436302 9.173000 10.850315 7.807549 10.776594 11.432844 4.413137 6.107576 3.325806 5.365442 3.960936 1.099443 7.696193 5.990089 9.087233 11.505883 11.404010 12.490652 4.448944 7.196154 6.059232 3.687616 0.000000 10.568026 2.134182 8.427697 6.447103 8.552268 7.223375 9.571257 7.066311 5.129593 9.033728 9.493035 10.859316 8.230062 10.389632 11.239741 4.088782 5.184560 2.778812 4.223080 2.873259 1.107317 7.066961 6.255784 8.493139 11.647008 10.877091 12.290308 4.490801 6.216430 4.751890 2.385608 1.804933 0.000000 10.190820 2.133385 7.770752 6.469570 8.554233 7.105781 9.459030 6.694102 5.135173 9.242161 9.175618 10.829906 7.766560 10.640337 11.373541 4.092692 5.198900 2.780935 4.242796 2.885291 1.107092 7.195121 5.716602 8.827060 11.543361 11.247328 12.458447 4.507278 6.227050 4.774475 2.395180 1.804060 1.811510 0.000000 0.5715737 0.1594897 0.1314940 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= 227 228 228 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9880 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.441660501612 -934.508566467463 -0.066905965851 -934.421732281586 0.086834185877 -934.378378177690 0.043354103896 -934.771048203628 -0.392670025939 -934.769532218142 0.001515985487 -934.789117641613 -0.019585423471 -934.790108095376 -0.000990453763 -934.790204708954 -0.000096613579 -934.790234424326 -0.000029715371 -934.790238282250 -0.000003857925 -934.790366538320 -0.000128256070 -934.790365895307 0.000000643013 -934.790366950244 -0.000001054937 -934.790367018226 -0.000000067982 -934.790367111622 -0.000000093396 -934.790367118495 -0.000000006873 -934.790367118788 -0.000000000293 -934.790367118813 -0.000000000025 -934.790367118837 -0.000000000024 -934.790367119 20 9.313473691793e+02 -5.192691457072e+03 1.820033103397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73277393e+00 -2.92189919e+00 -1.48537916e-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 34 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058439752 0.047203735 0.038957720 -0.000197398 0.009087935 -0.008294461 -0.012214682 0.088493487 -0.024883560 -0.000495799 0.007354580 -0.004130950 -0.013648874 0.006974678 0.000916355 0.003231731 -0.031506043 0.005151007 0.001290085 0.007274004 0.003942651 -0.011019555 0.027583404 0.001022138 0.017354730 -0.009662715 0.003806253 -0.005754696 -0.007825214 0.000076902 -0.056418007 -0.043825234 -0.038362943 0.009977104 0.004097659 0.001984496 0.018194830 -0.082381812 0.023506762 -0.000988486 -0.011760945 -0.003165963 0.012367567 -0.001349877 -0.001031054 -0.001202350 -0.000791310 0.001422242 0.001297249 -0.000376428 0.000176365 0.011515545 0.001761392 -0.002610004 -0.005375035 -0.008567249 0.006816951 -0.005520093 0.001777593 -0.000545520 0.006915781 0.008868353 -0.008652146 0.000515513 0.001548778 -0.000727415 -0.000472920 -0.001807274 -0.000739418 -0.003080228 -0.001860591 -0.001233655 -0.000616954 0.001482658 0.000388443 0.000431998 -0.002819837 -0.000988125 0.002864729 -0.001400026 -0.001014476 -0.001539299 -0.000414656 -0.001543768 0.004416191 -0.004298723 0.003850550 -0.001370042 -0.001506942 0.001549212 -0.006768600 0.001016146 -0.000012801 -0.008175433 0.000788597 0.000171496 -0.007531366 -0.004997062 -0.001735440 -0.006422990 0.001838938 0.005932157 0.088493487 0.018337041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.811637753477 -934.812554973845 -0.000917220368 -934.812540832061 0.000014141784 -934.812558116152 -0.000017284091 -934.812562498155 -0.000004382003 -934.812569168432 -0.000006670276 -934.812608060385 -0.000038891953 -934.812608344968 -0.000000284584 -934.812608232936 0.000000112032 -934.812608354533 -0.000000121598 -934.812608364011 -0.000000009478 -934.812608364519 -0.000000000507 -934.812608364645 -0.000000000126 -934.812608364674 -0.000000000029 -934.812608364705 -0.000000000031 -934.812608365 15 9.302903300007e+02 -5.153359041411e+03 1.800961106474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804896 -18.764898 -18.740719 -14.063736 -9.992294 -9.988279 -9.982549 -9.975688 -9.974502 -9.960663 -9.955866 -9.940742 -9.938906 -9.938812 -9.932889 -9.929768 -9.928364 -9.922225 -9.920994 -9.918825 -9.908209 -0.981752 -0.961362 -0.924670 -0.906023 -0.814880 -0.790753 -0.751330 -0.716578 -0.705565 -0.693769 -0.689070 -0.647688 -0.636053 -0.590197 -0.581283 -0.574137 -0.557254 -0.537580 -0.510996 -0.500717 -0.473965 -0.464526 -0.457258 -0.447973 -0.437233 -0.427569 -0.423617 -0.417147 -0.408374 -0.403590 -0.393122 -0.387925 -0.383811 -0.370333 -0.361694 -0.354187 -0.350350 -0.349573 -0.344125 -0.339225 -0.331000 -0.325411 -0.310905 -0.293119 -0.292623 -0.268987 -0.253526 -0.236926 -0.221911 -0.210640 -0.197049 -0.185392 -0.138202 -0.085015 -0.053870 -0.049707 -0.042915 -0.006129 0.026262 0.035082 0.041784 0.076022 0.081817 0.085092 0.089792 0.108950 0.114586 0.116108 0.121198 0.133136 0.134976 0.147269 0.151532 0.153607 0.159525 0.159963 0.163682 0.179040 0.184250 0.188366 0.196041 0.206119 0.215147 0.216975 0.222685 0.229105 0.235579 0.245057 0.249190 0.254177 0.265747 0.276948 0.279096 0.283886 0.284306 0.290904 0.296300 0.305100 0.309415 0.316404 0.324262 0.326260 0.329809 0.343728 0.346237 0.349222 0.352589 0.356732 0.362391 0.363222 0.368602 0.375288 0.382278 0.389650 0.392202 0.397668 0.398518 0.404599 0.409656 0.415522 0.419985 0.426439 0.434425 0.437132 0.457866 0.465681 0.472426 0.491456 0.500777 0.502501 0.519974 0.527490 0.543688 0.555205 0.567109 0.570187 0.584364 0.592020 0.594411 0.607132 0.609113 0.623102 0.628926 0.647703 0.661649 0.685793 0.694491 0.703689 0.731842 0.738126 0.753067 0.764368 0.778670 0.820785 0.835536 0.842441 0.845361 0.861055 0.867577 0.879154 0.899237 0.908706 0.926446 0.944056 0.955981 0.957516 0.962622 0.990874 1.000097 1.008483 1.024886 1.035521 1.050459 1.059299 1.069495 1.090244 1.095273 1.121350 1.134781 1.143029 1.169502 1.190587 1.205969 1.235947 1.266168 1.292275 1.342392 1.383360 1.448284 1.461166 1.495646 1.679209 1.722887 1.774959 22.233014 22.293616 22.456607 22.502860 22.523595 22.538007 22.548271 22.554673 22.583021 22.608529 22.624187 22.667849 22.679169 22.686415 22.730548 22.760275 22.766716 31.513686 41.539839 41.547119 41.569542 29.116371 29.116658 29.117204 22.044876 15.954186 15.955896 15.956783 15.955094 15.957086 15.958274 15.953230 15.954149 15.952073 15.955682 15.955476 15.953909 15.955867 15.954738 15.954739 15.953094 15.952397 2.538643 2.583492 2.697639 1.872974 1.533844 1.576673 1.607878 1.651541 1.637922 1.701185 1.701320 1.626089 1.747633 1.554398 1.551444 1.544492 1.607213 1.549417 1.475468 1.336460 1.407328 1.440082 1.488345 1.516843 1.422913 1.460443 1.187381 1.478040 1.315085 1.191274 1.214372 1.588039 1.429842 1.332129 1.759252 1.877368 1.465639 1.288573 1.470389 1.297668 1.788080 1.587546 1.716129 1.509978 2.078605 1.279315 1.319120 1.338801 2.449367 1.729990 1.628577 2.365146 1.920212 1.480923 1.454901 1.620230 1.651279 1.902141 1.604920 1.826519 1.740391 1.393746 1.201280 1.619405 1.506277 1.246209 1.292491 1.841385 1.608502 1.364404 1.288274 1.630325 1.473521 1.752783 1.394520 1.447239 1.715617 2.086656 1.716188 1.519919 1.433600 1.443206 1.248763 1.463837 1.124099 1.401464 1.362299 1.644160 1.486127 1.447309 1.620762 1.887995 1.418669 1.919860 1.500062 1.559135 2.100536 1.308281 1.894194 1.794432 1.575194 1.902957 1.495792 2.013238 1.473405 1.631432 1.471100 1.535913 1.517289 1.763727 1.541861 2.299773 1.873412 1.984108 1.730468 1.928171 1.894830 2.160480 1.995174 1.574271 1.922209 2.091651 2.020717 1.868311 1.771989 2.009517 2.089366 2.116052 2.117832 2.668230 2.894794 2.544137 1.932534 2.083735 2.105575 2.005989 2.121327 2.241784 2.252660 2.988611 3.223601 2.508228 2.303581 2.113165 2.190387 2.626439 2.658653 2.568274 2.334432 2.533504 2.255453 2.487423 2.671229 2.560982 2.596636 2.658562 2.876006 2.189320 2.530221 2.738809 2.857031 2.785706 2.880468 2.740075 2.908925 2.896574 2.805360 2.809119 2.884674 2.891278 2.801256 2.514856 2.747353 2.870857 2.913348 2.784257 2.703318 2.871332 2.751266 2.732423 2.725221 2.916567 3.049918 2.698161 2.741212 2.763113 2.771104 2.828319 3.220923 2.925666 3.795326 5.153320 5.195373 5.391394 57.414798 57.410705 57.411126 57.390781 57.406957 57.405789 57.406934 57.403732 57.409302 57.394600 57.394910 57.396871 57.401262 57.399807 57.389685 57.382829 57.380148 80.070023 105.843581 105.841606 105.842123 9.302903300007D+02 PT3517.800S 2018-03-14T11:44:06.000+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 34 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.111226 -0.258881 -0.136866 -0.533352 0.198957 0.413294 0.229500 -0.508112 0.538850 -0.387243 -0.149410 -0.380410 0.007915 -0.243405 -0.227276 -0.535388 -0.494038 0.352068 -0.175372 -0.404398 -0.537788 0.311504 0.297743 0.239127 0.280879 0.239251 0.243994 0.309442 0.241072 0.228221 0.252603 0.249226 0.223559 0.225960 0.00000 -9.98828 -9.98255 -9.97569 -9.97450 -9.96066 -9.95587 -9.94074 -9.93891 -9.93881 -9.93289 -9.92977 -9.92836 -9.92223 -9.92099 -9.91882 -9.90821 -0.98175 -0.96136 -0.92467 -0.90602 -0.81488 -0.79075 -0.75133 -0.71658 -0.70557 -0.69377 -0.68907 -0.64769 -0.63605 -0.59020 -0.58128 -0.57414 -0.55725 -0.53758 -0.51100 -0.50072 -0.47397 -0.46453 -0.45726 -0.44797 -0.43723 -0.42757 -0.42362 -0.41715 -0.40837 -0.40359 -0.39312 -0.38792 -0.38381 -0.37033 -0.36169 -0.35419 -0.35035 -0.34957 -0.34412 -0.33922 -0.33100 -0.32541 -0.31090 -0.29312 -0.29262 -0.26899 -0.25353 -0.23693 -0.22191 -0.21064 -0.19705 -0.18539 -0.13820 -0.08502 -0.05387 -0.04971 -0.04291 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1.17443 0.81410 0.75751 0.53850 0.91216 0.94209 0.74385 -0.01351 0.15140 0.22954 1.17441 0.81413 0.75615 0.53533 0.93872 0.91597 0.75119 0.11954 -0.00518 0.23341 1.17426 0.81405 0.74496 0.56554 0.90855 0.89294 0.85050 0.13323 0.20871 0.21828 1.17432 0.81414 0.74476 0.55785 0.91617 0.87715 0.84196 0.13947 0.20136 0.20788 1.17448 0.81396 0.77780 0.32077 0.93081 0.79297 0.80158 -0.12780 0.05092 0.10843 1.17442 0.81412 0.75603 0.52761 0.92141 0.86354 0.81754 -0.01228 0.13570 0.18571 1.17430 0.81416 0.74540 0.53838 0.93478 0.86340 0.84206 0.15798 0.11974 0.19542 1.17435 0.81431 0.74867 0.68917 0.69410 0.96895 0.97200 0.05813 0.21097 0.20458 0.49735 0.19431 0.50918 0.20257 0.51874 0.26949 0.50874 0.19837 0.51507 0.24790 0.51447 0.24145 0.50901 0.19016 0.51439 0.25172 0.51539 0.25648 0.51467 0.23714 0.51239 0.23664 0.51151 0.26709 0.51145 0.26414 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.143300 -0.266651 -0.187764 -0.515572 0.272918 0.399522 0.276754 -0.541151 0.516559 -0.359927 -0.185988 -0.372712 0.035466 -0.250062 -0.233667 -0.511023 -0.475063 0.356080 -0.183786 -0.385597 -0.535226 0.308349 0.288255 0.211764 0.292889 0.237037 0.244080 0.300838 0.233896 0.228129 0.248184 0.250962 0.221397 0.224409 0.00000 -1.94788117e+00 -3.48509767e+00 -1.60109958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9510 -8.8582 -0.4070 10.1561 -91.2588 -132.4770 -123.1992 -22.8028 -2.3241 -5.3815 24.3862 -16.8320 -7.5542 -22.8028 -2.3241 -5.3815 -157.7584 -116.0522 14.4726 -36.2685 -47.3240 -26.8480 -0.1906 4.4996 -2.7131 19.1635 -6429.7502 -2250.1016 -423.5080 -444.1185 24.9875 -188.8186 3.3140 -20.7919 37.7408 -1687.3589 -1410.2914 -398.2185 -51.3777 -69.2702 42.0062 0 -934.8126084 4.68E-9 7.483E-5 18.1305399,-12.5141715,-5.6163683,-16.9533342,-1.7279233,-4.0010396 C01 [X(C17H13N1O3)] -1.9478812 -3.4850977 -0.16011 @ -0.000012998 0.000070066 -0.000004107 -0.000015173 0.000033401 -0.000017981 0.000044673 -0.000190224 0.000014956 -0.000140428 0.000161714 0.000118101 0.000029049 0.000038285 0.000030977 0.000039863 -0.000118877 -0.000181567 0.000051563 -0.000051999 -0.000078013 0.000072664 0.000094709 0.000167569 0.000161197 -0.000138613 -0.000025564 0.000093148 0.000015848 -0.000008372 -0.000177442 -0.000198171 0.000145945 -0.000063415 0.000132998 0.000006545 0.000053112 0.000193799 -0.000228890 0.000031554 0.000048859 -0.000007485 -0.000059432 -0.000090234 0.000028845 -0.000095355 0.000005444 0.000054014 -0.000011022 0.000015991 -0.000048006 0.000076777 -0.000114549 0.000058132 -0.000004919 0.000054689 -0.000022241 -0.000011808 0.000017044 -0.000009590 -0.000049171 0.000072651 -0.000050747 -0.000041936 0.000020471 0.000051276 0.000030872 -0.000041975 0.000023643 0.000076069 -0.000037641 -0.000003871 0.000006051 -0.000044507 -0.000001502 -0.000007084 0.000006021 0.000014423 -0.000019419 0.000004524 -0.000008090 -0.000035556 -0.000028226 0.000025575 0.000022825 0.000028365 -0.000017023 0.000001334 0.000037715 -0.000024475 0.000006429 0.000003993 -0.000001363 -0.000056128 0.000001078 0.000002322 0.000001859 0.000025717 0.000034098 0.000002248 -0.000028365 -0.000037534 266.18679999999983 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272560 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15138.inp" -scrdir="/scratch/" chk=000272560-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272560 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000079 0.047656 0.015568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.322682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.2950294683 236 556 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 266.18679999999983 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.474925 0.000000 2.829138 6.295710 0.000000 5.592005 4.852840 4.840956 0.000000 3.702728 6.750411 4.232986 2.447484 0.000000 4.201972 5.375053 3.665079 1.394331 1.491760 0.000000 2.414408 7.640157 3.765157 3.752668 1.429222 2.520591 0.000000 3.719312 5.031839 2.393911 2.448739 2.508206 1.390594 2.907293 0.000000 6.642656 3.675746 5.337013 1.424818 3.824004 2.550942 5.053226 3.073569 0.000000 4.858084 7.440972 5.651796 2.869677 1.420448 2.553890 2.444965 3.811257 4.250806 0.000000 1.261942 7.432478 2.444084 4.330743 2.554194 2.940211 1.500041 2.564063 5.397774 3.834947 0.000000 2.838390 8.972820 4.940737 4.912868 2.467687 3.823822 1.415439 4.322671 6.283208 2.815392 2.503192 0.000000 2.448323 6.126383 1.273853 3.791421 2.959187 2.503865 2.603399 1.452158 4.525187 4.378088 1.546942 3.895003 0.000000 5.077557 8.803819 6.489389 4.279377 2.466099 3.846661 2.824942 4.973744 5.659976 1.412044 4.323456 2.435498 5.246021 0.000000 4.246739 9.500947 6.197863 5.133383 2.858533 4.349808 2.455534 5.186238 6.546200 2.451028 3.809487 1.408759 5.058245 1.413826 0.000000 6.800364 2.367132 5.083431 2.486285 4.523084 3.144669 5.566189 3.163845 1.412441 5.158283 5.624022 6.875724 4.513429 6.550746 7.306535 0.000000 7.853102 4.218848 6.571538 2.436216 4.851618 3.730916 6.152793 4.342673 1.424334 5.018224 6.607455 7.296506 5.781619 6.371692 7.398500 2.456220 0.000000 8.107149 1.399253 6.139753 3.766659 5.927777 4.538717 6.974631 4.456327 2.444413 6.498979 6.963606 8.290778 5.749026 7.895528 8.703645 1.415696 2.823317 0.000000 8.996707 3.751251 7.407973 3.727123 6.172389 4.953599 7.440471 5.347827 2.446199 6.379807 7.768157 8.632250 6.779218 7.738907 8.771177 2.823631 1.406560 2.434963 0.000000 9.128780 2.493792 7.238003 4.266504 6.647397 5.301713 7.816014 5.414756 2.843651 7.037885 7.942733 9.091541 6.784901 8.433272 9.372552 2.466203 2.458230 1.418102 1.413866 0.000000 9.890064 1.465922 7.594927 6.179201 8.184662 6.795633 9.096960 6.447003 4.895996 8.826713 8.867498 10.433036 7.521205 10.198200 10.940180 3.716213 5.133938 2.453846 4.302393 2.890279 0.000000 6.056233 5.657366 5.666984 1.021223 2.556257 2.057499 3.959416 3.312304 2.064117 2.470503 4.818473 4.908560 4.539966 3.815815 4.861351 3.319950 2.559637 4.476822 3.942442 4.741171 6.915742 0.000000 4.592868 4.197707 2.612383 2.723645 3.507938 2.165512 3.998459 1.092644 2.810915 4.713377 3.536079 5.413877 2.160515 5.958975 6.257005 2.592109 4.021787 3.697809 4.800240 4.687016 5.554841 3.695081 0.000000 5.842792 7.088307 6.292178 2.568160 2.198776 2.810955 3.451827 4.187673 3.790485 1.095882 4.742343 3.909377 5.034415 2.151673 3.425681 4.814190 4.357322 6.050788 5.686718 6.436035 8.402763 1.901109 4.917636 0.000000 2.467960 9.693493 5.035946 5.865434 3.442749 4.673948 2.154015 4.927366 7.197081 3.909827 2.657383 1.095090 4.193531 3.440955 2.190891 7.693292 8.257082 9.101239 9.571347 9.968065 11.156243 5.937828 5.997393 5.003741 0.000000 6.150284 9.434781 7.563396 4.917900 3.452274 4.724261 3.920007 5.941132 6.225549 2.172585 5.418229 3.430631 6.310877 1.095198 2.179902 7.190095 6.773059 8.472198 8.113511 8.896578 10.784112 4.286690 6.878050 2.461154 4.354574 0.000000 4.902467 10.570506 7.113788 6.202364 3.953175 5.444386 3.448030 6.254675 7.614732 3.443557 4.680795 2.178324 6.030702 2.181295 1.094656 8.386293 8.425710 9.779672 9.803712 10.434766 12.009140 5.873099 7.332293 4.324044 2.536894 2.515291 0.000000 6.137796 2.532373 4.395675 2.769840 4.272792 2.963206 5.126008 2.721403 2.196914 5.073495 5.028150 6.444132 3.893318 6.402699 7.002133 1.092219 3.459797 2.159262 3.914588 3.439788 3.996187 3.710219 2.224407 4.912429 7.177024 7.130920 8.072214 0.000000 8.020436 5.314571 7.036430 2.652375 4.831308 3.951242 6.160805 4.766634 2.189782 4.786244 6.784520 7.178284 6.148344 6.043390 7.136019 3.449030 1.096156 3.919350 2.176735 3.449787 6.208512 2.373629 4.623834 4.063068 8.171893 6.341356 8.110539 4.371467 0.000000 9.933104 4.654147 8.391606 4.600333 7.015256 5.873549 8.311799 6.331639 3.437731 7.102150 8.703633 9.452315 7.756231 8.410890 9.504237 3.918979 2.166169 3.427841 1.095350 2.171095 4.964303 4.644860 5.801498 6.337771 10.413899 8.693459 10.505841 5.009859 2.498741 0.000000 10.137099 2.790887 8.119822 5.359211 7.737626 6.381869 8.893114 6.425583 3.936640 8.120022 8.971118 10.177640 7.759018 9.510719 10.462310 3.462703 3.442988 2.196444 2.176314 1.093075 2.593511 5.810791 5.630536 7.491613 11.044737 9.948755 11.522641 4.346234 4.344384 2.495085 0.000000 10.113255 2.046728 7.751297 6.897870 8.718991 7.359393 9.519841 6.878757 5.708757 9.436302 9.173000 10.850315 7.807550 10.776595 11.432843 4.413138 6.107576 3.325807 5.365442 3.960936 1.099443 7.696193 5.990089 9.087233 11.505884 11.404011 12.490652 4.448943 7.196154 6.059233 3.687616 0.000000 10.568026 2.134183 8.427697 6.447104 8.552269 7.223375 9.571258 7.066311 5.129594 9.033728 9.493036 10.859316 8.230063 10.389633 11.239741 4.088782 5.184560 2.778812 4.223080 2.873258 1.107317 7.066961 6.255784 8.493139 11.647008 10.877092 12.290308 4.490801 6.216429 4.751890 2.385607 1.804934 0.000000 10.190821 2.133386 7.770753 6.469571 8.554234 7.105782 9.459031 6.694102 5.135174 9.242162 9.175618 10.829906 7.766561 10.640338 11.373541 4.092693 5.198900 2.780936 4.242796 2.885291 1.107092 7.195121 5.716603 8.827061 11.543361 11.247329 12.458448 4.507278 6.227049 4.774475 2.395180 1.804060 1.811510 0.000000 C17H13NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,14,15,19,17,20,10,12,16,8,9,18,5,7,6,13,11,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s4;s5;s1s7;s7;s3s8s11;s10;s12s14;s9;s9;s2s16;s17;s18s19;s2;s4;s8;s10;s12;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5715737 0.1594897 0.1314940 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= 11628 NPrTT= 60511 LenC2= 9880 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.455283439411 -934.457497085874 -0.002213646464 -934.293283309993 0.164213775881 -933.340154074030 0.953129235963 -933.340093650689 0.000060423341 -933.409738287001 -0.069644636312 -931.674771116969 1.734967170032 -931.972774310049 -0.298003193080 -934.571261664304 -2.598487354255 -933.383399261772 1.187862402532 -934.744084865699 -1.360685603926 -934.796675380178 -0.052590514479 -934.810426914194 -0.013751534016 -934.812013387289 -0.001586473095 -934.812505666962 -0.000492279672 -934.812552590606 -0.000046923645 -934.812576933717 -0.000024343110 -934.812579522793 -0.000002589076 -934.812579912477 -0.000000389684 -934.812579984874 -0.000000072397 -934.812580014256 -0.000000029382 -934.812580021725 -0.000000007469 -934.812580022025 -0.000000000300 -934.812580022087 -0.000000000062 -934.812580022099 -0.000000000013 -934.812580022 25 9.302905279628e+02 -5.153359572838e+03 1.800961435385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.22D+03 1.90D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.50D+02 2.96D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.64D+00 8.12D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.08D-03 2.62D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.64D-07 4.09D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.33D-11 6.34D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.04D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.211 -11.291 244.275 -10.282 1.678 103.919 604.396 -89.116 694.293 -19.752 -8.839 180.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3598.800S 2018-03-14T11:59:20.000+01:00 -18.80489 -18.76490 -18.74072 -14.06373 -9.99229 -9.98827 -9.98254 -9.97568 -9.97450 -9.96066 -9.95586 -9.94073 -9.93890 -9.93881 -9.93289 -9.92976 -9.92836 -9.92222 -9.92099 -9.91882 -9.90821 -0.98175 -0.96136 -0.92467 -0.90602 -0.81488 -0.79075 -0.75133 -0.71658 -0.70556 -0.69377 -0.68907 -0.64769 -0.63605 -0.59019 -0.58128 -0.57414 -0.55725 -0.53758 -0.51099 -0.50071 -0.47396 -0.46452 -0.45726 -0.44797 -0.43723 -0.42757 -0.42361 -0.41715 -0.40837 -0.40359 -0.39312 -0.38792 -0.38381 -0.37033 -0.36169 -0.35419 -0.35035 -0.34957 -0.34412 -0.33922 -0.33100 -0.32541 -0.31090 -0.29312 -0.29262 -0.26899 -0.25352 -0.23693 -0.22191 -0.21064 -0.19705 -0.18539 -0.13820 -0.08501 -0.05387 -0.04970 -0.04291 -0.00613 0.02626 0.03509 0.04179 0.07603 0.08182 0.08510 0.08980 0.10896 0.11459 0.11612 0.12120 0.13314 0.13498 0.14727 0.15154 0.15361 0.15953 0.15997 0.16369 0.17905 0.18426 0.18838 0.19605 0.20614 0.21516 0.21699 0.22270 0.22911 0.23562 0.24508 0.24920 0.25423 0.26576 0.27695 0.27912 0.28390 0.28432 0.29091 0.29631 0.30511 0.30943 0.31642 0.32426 0.32626 0.32981 0.34373 0.34625 0.34924 0.35259 0.35674 0.36241 0.36323 0.36862 0.37530 0.38230 0.38966 0.39220 0.39769 0.39853 0.40461 0.40966 0.41553 0.41999 0.42645 0.43443 0.43715 0.45786 0.46568 0.47243 0.49145 0.50078 0.50251 0.51997 0.52749 0.54372 0.55521 0.56712 0.57020 0.58437 0.59203 0.59441 0.60714 0.60911 0.62310 0.62894 0.64771 0.66164 0.68579 0.69449 0.70370 0.73184 0.73813 0.75305 0.76437 0.77867 0.82078 0.83553 0.84245 0.84536 0.86106 0.86758 0.87915 0.89924 0.90871 0.92644 0.94407 0.95599 0.95753 0.96263 0.99088 1.00010 1.00850 1.02489 1.03552 1.05047 1.05931 1.06950 1.09025 1.09527 1.12138 1.13480 1.14305 1.16951 1.19059 1.20599 1.23595 1.26617 1.29230 1.34238 1.38336 1.44829 1.46117 1.49566 1.67921 1.72290 1.77497 22.23302 22.29362 22.45661 22.50286 22.52360 22.53801 22.54827 22.55468 22.58302 22.60853 22.62419 22.66785 22.67917 22.68642 22.73055 22.76028 22.76672 31.51369 41.53984 41.54713 41.56954 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.143301 -0.266661 -0.187773 -0.515674 0.272777 0.399719 0.276842 -0.541159 0.516602 -0.359918 -0.185977 -0.372705 0.035493 -0.250109 -0.233660 -0.511000 -0.475100 0.356077 -0.183803 -0.385604 -0.535209 0.308358 0.288247 0.211761 0.292873 0.237052 0.244070 0.300823 0.233906 0.228130 0.248178 0.250960 0.221388 0.224399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.143301 -0.266661 -0.187773 -0.207317 0.272777 0.399719 0.276842 -0.252912 0.516602 -0.148157 -0.185977 -0.079833 0.035493 -0.013057 0.010410 -0.210177 -0.241194 0.356077 0.044327 -0.137426 0.161538 0.00000 1.86873827e+00 -3.51518780e+00 3.42347688e-01 3.43211213e+02 -1.12906039e+01 2.44275081e+02 -1.02815312e+01 1.67763011e+00 1.03918632e+02 -7.1352 -5.7349 0.0004 0.0008 0.0008 0.6832 26.9260 31.1684 45.5033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8759 31.1028 45.4974 60.7694 97.2121 107.8551 152.2081 181.6654 196.6650 197.3313 221.1118 246.5884 257.8431 296.0856 323.4421 346.7274 391.2724 403.4617 436.9822 445.5829 453.3499 457.1248 506.7520 525.7754 549.4659 551.0811 586.8959 614.1740 628.5415 642.7237 681.8843 685.5239 705.1677 719.4665 737.7229 774.8766 777.4748 820.2174 836.1150 857.1147 870.9728 894.2855 910.2915 919.0957 951.0975 958.9841 973.5699 980.9992 1009.2819 1020.1939 1045.0675 1076.3814 1095.4559 1111.8498 1126.1681 1151.8750 1168.5476 1183.4173 1193.5470 1212.5199 1240.9435 1253.8407 1283.4225 1295.1173 1307.9763 1336.6796 1386.2029 1397.2351 1430.8809 1435.4465 1451.8790 1467.4906 1468.0213 1475.6290 1482.8698 1528.3318 1537.4189 1567.7758 1577.8278 1591.0796 1611.3194 1616.4994 1625.4774 2962.7868 3052.6318 3124.6751 3128.9261 3130.4314 3142.5536 3151.0413 3154.2001 3170.3473 3171.9243 3176.5511 3183.3720 3539.7606 5.1908 6.1778 5.1690 7.1069 3.7138 4.3361 6.3642 2.9735 2.5234 3.6874 3.5168 4.3270 1.9611 5.3930 4.8535 14.5017 3.8272 6.9826 4.9450 4.1449 3.4331 6.0576 3.5614 4.2957 2.2163 3.7215 3.8786 5.0984 6.1706 3.7334 3.2610 3.0344 5.8444 3.1635 4.4201 1.5839 1.6401 2.5317 3.0088 1.4875 1.7251 1.8869 4.4772 1.6390 6.0253 1.3319 1.4179 5.6615 1.3752 3.2868 2.4977 2.7981 1.6807 1.2581 1.8538 1.4515 1.4262 1.1050 1.5293 2.3107 2.7729 1.8842 1.6786 1.8415 3.1957 2.0356 9.6410 6.6584 1.4909 1.9846 2.3106 1.0837 1.2766 1.7909 2.6637 2.2367 7.3938 6.9346 7.7254 5.8643 4.6744 7.7901 6.4758 1.0330 1.1043 1.0869 1.0876 1.0994 1.0886 1.0934 1.0936 1.1005 1.0915 1.0956 1.0923 1.0747 0.0022 0.0035 0.0063 0.0155 0.0207 0.0297 0.0869 0.0578 0.0575 0.0846 0.1013 0.1550 0.0768 0.2786 0.2992 1.0272 0.3452 0.6697 0.5563 0.4849 0.4157 0.7458 0.5388 0.6997 0.3942 0.6659 0.7871 1.1331 1.4363 0.9087 0.8934 0.8402 1.7123 0.9648 1.4173 0.5603 0.5841 1.0035 1.2393 0.6438 0.7710 0.8891 2.1858 0.8157 3.2113 0.7217 0.7918 3.2101 0.8253 2.0155 1.6072 1.9100 1.1883 0.9164 1.3852 1.1347 1.1474 0.9118 1.2836 2.0016 2.5158 1.7453 1.6290 1.8199 3.2212 2.1428 10.9150 7.6587 1.7985 2.4093 2.8697 1.3751 1.6209 2.2976 3.4510 3.0781 10.2968 10.0425 11.3316 8.7469 7.1506 11.9935 10.0810 5.3424 6.0627 6.2527 6.2734 6.3479 6.3339 6.3966 6.4103 6.5172 6.4703 6.5137 6.5219 7.9335 0.8168 0.1401 1.1587 1.1550 6.5856 1.5673 1.8745 0.3069 0.3482 0.7719 3.8909 2.4089 0.6981 4.9471 1.7679 3.4602 1.1774 2.3266 2.6672 1.7480 27.4516 2.3197 4.0115 13.7089 50.9818 15.0049 6.6701 7.1863 3.9256 10.3817 14.8520 22.3165 7.6431 21.3544 17.9532 23.6254 100.8367 6.9913 7.9732 0.5777 36.3472 6.9130 5.8603 6.5012 16.8697 1.0711 3.4693 0.4429 0.9411 85.2192 3.5897 4.9708 14.7438 0.2176 28.1392 8.8496 110.0260 0.1818 48.5219 38.4327 46.9388 54.2853 62.0445 47.5597 13.8161 16.2240 5.6571 6.3226 21.5509 11.4228 56.1045 16.5065 34.4653 29.2002 111.8902 268.8292 382.7346 41.0620 198.9307 110.0865 92.5910 3.4168 124.7780 72.1561 44.2893 11.0411 5.9974 19.7427 8.7904 16.3960 5.0023 25.5553 2.4965 11.7739 0.8439 25.5440 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.03 0.07 0.08 -0.17 -0.01 0.03 0.16 0.00 0.02 0.10 -0.01 0.00 0.00 0.00 0.02 0.07 -0.02 0.00 -0.03 0.00 0.03 0.11 0.00 0.00 0.09 -0.02 -0.01 -0.06 -0.01 0.01 0.03 -0.03 -0.02 -0.12 -0.01 0.02 0.10 -0.04 -0.03 -0.15 -0.04 -0.04 -0.18 0.04 0.05 -0.01 -0.02 -0.09 0.18 0.04 0.02 -0.05 -0.02 -0.12 0.15 0.01 -0.07 0.04 0.07 0.07 -0.24 0.00 0.02 0.11 0.00 0.04 0.15 -0.03 -0.01 -0.04 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