Gaussian 09 GINC-KIMIK2156 CBGUSER 000158668 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 385.6141127999998 0 1 AuxInfo=1/0/N:20,25,23,24,17,18,26,19,14,22,16,15,13,21,1,5,2,3,4,10,12,11,8,9,6,7/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.1,24.1,25.1,26.1/rA:34ClFFFFO1O1O1O1NNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s6s7;s8s9;s10;s13;s11s13;s10;s14;s15;s12s17s18;s10;s2s3s4s14;s1s16;s16;s22;s23;s5s24s25;s17;s18;s20;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12442.inp" -scrdir="/scratch/" chk=000158668.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158668 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 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 20 20 20 22 23 23 24 24 25 25 22 21 21 21 26 11 11 12 12 13 16 20 15 19 14 15 17 21 18 22 23 19 27 19 28 29 30 31 24 25 32 26 33 26 34 1.7275 1.3647 1.3646 1.3638 1.3395 1.2531 1.253 1.2547 1.2547 1.4156 1.4202 1.4697 1.4236 1.4202 1.3949 1.395 1.3948 1.4944 1.395 1.3912 1.3915 1.3949 1.0871 1.3949 1.0875 1.0996 1.097 1.095 1.395 1.3947 1.0849 1.3948 1.087 1.3949 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 6 6 7 8 8 9 10 10 14 13 13 17 11 11 13 10 10 22 14 14 19 15 15 19 12 12 17 10 10 10 29 29 30 2 2 2 3 3 4 1 1 16 16 16 25 22 22 26 23 23 26 5 5 24 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 20 20 7 15 15 9 19 19 14 15 15 17 21 21 13 18 18 22 23 23 19 27 27 19 28 28 17 18 18 29 30 31 30 31 31 3 4 14 4 14 14 16 24 24 25 32 32 26 33 33 26 34 34 24 25 25 126.3706 117.7974 114.7936 122.3194 118.8335 118.8471 122.0418 118.9796 118.9787 119.6803 120.315 120.0047 119.9974 121.2301 118.7725 121.2115 118.791 119.9975 121.0735 118.4228 120.5036 120.0032 119.2663 120.7305 119.9914 120.2599 119.7487 119.9905 120.0037 120.0058 110.4081 114.5068 111.4296 104.3663 102.7485 112.4709 105.2413 105.6856 113.5183 105.6834 113.4767 112.5042 121.7619 118.4903 119.7477 119.748 122.8536 117.3928 119.9983 120.9411 119.0606 120.0015 120.0524 119.9459 120.0075 119.9916 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 20 13 13 20 20 13 13 13 16 16 16 6 6 7 7 8 8 9 9 10 10 15 15 10 10 14 14 13 13 21 21 13 13 13 17 17 17 11 11 13 13 10 10 23 23 10 10 22 22 14 14 27 27 15 15 28 28 1 1 16 16 16 16 32 32 22 22 33 33 23 23 34 34 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 13 16 16 16 16 20 20 20 20 20 20 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 15 14 15 22 23 22 23 29 30 31 29 30 31 13 18 13 18 17 18 17 18 17 21 17 21 11 18 11 18 19 27 19 27 2 3 4 2 3 4 19 28 19 28 1 24 1 24 25 32 25 32 12 18 12 18 12 17 12 17 26 33 26 33 26 34 26 34 5 25 5 25 5 24 5 24 90.0056 -89.9811 -102.307 77.7063 -149.923 29.9944 42.0699 -138.0127 -25.7819 -143.205 87.7318 143.3156 25.8925 -103.1708 179.9779 0.0037 -0.045 179.9808 0.0061 -179.971 179.9758 -0.0013 -179.992 -0.0319 -0.0052 179.9548 0.0166 179.9905 -179.97 0.0038 0.0029 179.9928 -179.9581 0.0318 -179.964 -59.8586 60.0721 -0.0035 120.1019 -119.9674 179.9743 -0.0223 -0.0002 -179.9968 0.0127 179.9334 -179.903 0.0176 -179.9383 -0.8154 -0.0203 179.1025 -179.9763 0.0008 0.0339 -179.989 179.975 -0.0021 -0.0284 179.9945 179.9114 -0.0669 -0.0118 -179.9901 0.0172 179.8291 -179.1529 0.659 179.9678 0.0088 -0.0535 179.9875 -179.9705 -0.0115 0.2174 -179.8236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 15576 NPrTT= 81572 LenC2= 13118 LenP2D= 41717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00445 0.00933 0.01048 0.01392 0.01415 0.01690 0.01858 0.01944 0.01988 0.02122 0.02139 0.02154 0.02157 0.02158 0.02159 0.02162 0.02165 0.02179 0.02190 0.02240 0.02379 0.03128 0.04412 0.07100 0.07443 0.07620 0.09539 0.09680 0.10766 0.11267 0.15438 0.15897 0.15983 0.15986 0.15997 0.16008 0.16259 0.16370 0.20050 0.21929 0.22492 0.23281 0.23451 0.24084 0.24285 0.24745 0.24820 0.24954 0.24967 0.25005 0.25012 0.25084 0.25115 0.25413 0.25634 0.28389 0.29573 0.31032 0.33559 0.33945 0.34206 0.34985 0.34999 0.35092 0.35155 0.35304 0.35465 0.35692 0.37790 0.38748 0.39653 0.41148 0.41692 0.42180 0.42526 0.42852 0.45499 0.45665 0.46051 0.46216 0.46553 0.46737 0.47395 0.47790 0.49596 0.51709 0.52658 0.54569 0.56042 0.68597 0.76130 0.81370 0.81501 0.81906 0.87319 RFO step: Lambda=-3.19677721D-07. 1 2 0.00172527 0.00000100 0.00000052 0.00000014 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 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 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 3.43284 2.67134 2.68653 2.66723 2.64884 2.43569 2.44691 2.44081 2.44014 2.64821 2.72603 2.81033 2.80316 2.79047 2.74217 2.72622 2.65360 2.86208 2.65255 2.68515 2.68713 2.66385 2.06469 2.64652 2.06593 2.08244 2.08762 2.08023 2.65836 2.65666 2.06701 2.65531 2.06456 2.65493 2.06505 2.10752 2.10883 2.02872 2.16625 2.06019 2.05445 2.17553 2.05423 2.05342 2.16067 2.10781 2.01065 2.10830 2.15511 2.01739 2.11666 1.99676 2.16098 2.16432 2.05543 2.06092 2.10714 2.10595 2.06882 2.06047 2.10974 2.11150 2.08472 2.08606 2.11222 1.91643 1.94591 1.89154 1.91405 1.88336 1.91135 1.83576 1.84666 1.95269 1.86325 1.98085 1.97376 2.12778 2.03726 2.11786 2.12493 2.06151 2.09654 2.06230 2.11734 2.10343 2.05549 2.12458 2.10290 2.06148 2.07760 2.14407 0.94554 -2.29736 -2.50013 0.54015 -2.35343 0.86601 1.07888 -1.98487 0.40344 -1.72152 2.45676 -3.02911 1.12912 -0.97579 -2.61507 0.66337 0.59608 -2.40867 -0.02025 3.10060 3.12072 -0.04161 2.98026 -0.08393 -0.06514 -3.12933 0.36958 -2.92210 -2.86504 0.12647 -0.02150 -3.10809 3.04852 -0.03806 2.89147 -1.31765 0.80826 -0.17641 1.89766 -2.25962 2.90497 -0.17873 -0.09582 3.10366 0.07466 -3.09330 3.13817 -0.02979 3.11411 -0.00551 0.04565 -3.07396 -3.10526 0.05739 -0.01753 -3.13806 -3.12090 -0.00038 -0.03726 3.08326 3.11658 -0.00847 0.00005 -3.12500 -0.03061 3.13338 3.08857 -0.03063 -3.13373 0.01602 -0.00854 3.14121 -3.13439 -0.00102 -0.01490 3.11847 0.00000 -0.00002 0.00010 0.00004 0.00004 0.00007 -0.00006 0.00002 0.00004 -0.00001 -0.00002 0.00005 -0.00001 -0.00005 -0.00012 -0.00002 0.00004 0.00000 -0.00010 -0.00006 -0.00002 -0.00003 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00009 -0.00003 0.00004 0.00005 -0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00007 0.00007 -0.00017 0.00016 0.00001 -0.00012 0.00008 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00007 0.00007 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00013 -0.00007 0.00000 0.00008 -0.00007 0.00007 -0.00001 0.00004 0.00003 -0.00011 0.00009 0.00009 -0.00009 -0.00011 -0.00023 0.00012 -0.00002 -0.00027 -0.00009 0.00000 -0.00007 -0.00005 0.00003 0.00013 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00018 -0.00019 -0.00006 0.00009 -0.00001 -0.00006 0.00006 0.00000 0.00010 -0.00004 -0.00006 0.00006 -0.00007 0.00001 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0.00002 -0.00002 0.00016 0.00008 0.00008 0.00007 -0.00003 0.00002 0.00005 0.00000 0.00010 0.00011 -0.00002 -0.00010 0.00005 0.00011 0.00013 0.00023 -0.00016 -0.00005 0.00002 -0.00006 -0.00003 0.00007 0.00002 -0.00002 -0.00005 -0.00001 0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00009 0.00019 -0.00020 0.00010 0.00000 -0.00009 0.00000 -0.00003 0.00003 0.00018 -0.00017 -0.00001 -0.00012 0.00010 0.00003 -0.00022 0.00023 0.00002 -0.00021 0.00014 0.00005 0.00007 -0.00004 -0.00002 -0.00001 0.00007 -0.00007 0.00006 -0.00004 -0.00001 0.00011 -0.00024 0.00009 0.00010 0.00003 -0.00009 -0.00003 -0.00002 0.00023 -0.00014 0.00006 -0.00012 -0.00009 0.00011 -0.00002 -0.00005 0.00008 -0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00006 -0.00006 -0.00001 -0.00002 0.00003 -0.00076 -0.00067 -0.00050 -0.00041 0.00050 0.00078 0.00019 0.00047 -0.00058 -0.00062 -0.00043 -0.00028 -0.00032 -0.00013 0.00005 -0.00016 -0.00009 -0.00031 -0.00031 -0.00035 -0.00039 -0.00043 -0.00060 -0.00078 -0.00068 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-0.00012 0.00007 -0.00006 0.00005 0.00007 0.00001 0.00012 -0.00003 -0.00021 0.00005 -0.00008 0.00015 -0.00006 -0.00014 0.00002 0.00011 -0.00006 0.00004 0.00002 0.00004 0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00087 -0.00073 -0.00088 -0.00074 0.00058 0.00099 0.00047 0.00088 -0.00030 -0.00043 -0.00033 -0.00025 -0.00038 -0.00028 0.00044 0.00022 0.00011 -0.00011 -0.00062 -0.00072 -0.00074 -0.00084 -0.00114 -0.00140 -0.00127 -0.00153 0.00056 0.00082 0.00071 0.00097 0.00084 0.00019 0.00108 0.00043 0.00062 0.00065 0.00049 0.00038 0.00041 0.00024 0.00000 -0.00008 -0.00018 -0.00026 0.00021 0.00046 -0.00021 0.00004 -0.00040 -0.00053 0.00000 -0.00013 -0.00008 0.00003 0.00055 0.00065 -0.00025 -0.00035 -0.00017 -0.00027 0.00025 0.00012 0.00002 -0.00012 -0.00010 -0.00015 0.00003 -0.00001 -0.00008 -0.00013 0.00006 0.00001 0.00012 0.00017 0.00017 0.00022 3.43273 2.67125 2.68669 2.66738 2.64885 2.43583 2.44687 2.44088 2.44021 2.64810 2.72623 2.81053 2.80305 2.79025 2.74198 2.72645 2.65370 2.86204 2.65229 2.68510 2.68708 2.66374 2.06469 2.64671 2.06593 2.08241 2.08759 2.08021 2.65837 2.65665 2.06700 2.65533 2.06455 2.65489 2.06506 2.10756 2.10920 2.02833 2.16629 2.06028 2.05435 2.17547 2.05427 2.05345 2.16095 2.10761 2.01059 2.10824 2.15514 2.01744 2.11619 1.99717 2.16106 2.16412 2.05543 2.06109 2.10720 2.10586 2.06888 2.06037 2.10983 2.11151 2.08478 2.08601 2.11221 1.91664 1.94577 1.89143 1.91412 1.88329 1.91141 1.83583 1.84667 1.95281 1.86322 1.98064 1.97381 2.12770 2.03741 2.11780 2.12479 2.06154 2.09665 2.06224 2.11737 2.10346 2.05552 2.12459 2.10285 2.06148 2.07755 2.14413 0.94467 -2.29809 -2.50101 0.53942 -2.35286 0.86700 1.07934 -1.98399 0.40314 -1.72195 2.45643 -3.02936 1.12875 -0.97606 -2.61463 0.66359 0.59619 -2.40878 -0.02087 3.09988 3.11998 -0.04246 2.97912 -0.08533 -0.06641 -3.13086 0.37013 -2.92128 -2.86433 0.12744 -0.02067 -3.10790 3.04960 -0.03763 2.89210 -1.31700 0.80875 -0.17603 1.89806 -2.25938 2.90497 -0.17881 -0.09600 3.10341 0.07486 -3.09285 3.13796 -0.02975 3.11371 -0.00604 0.04566 -3.07410 -3.10534 0.05741 -0.01698 -3.13741 -3.12115 -0.00073 -0.03743 3.08299 3.11683 -0.00835 0.00007 -3.12512 -0.03072 3.13323 3.08861 -0.03064 -3.13380 0.01589 -0.00848 3.14121 -3.13427 -0.00085 -0.01474 3.11869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000036 0.006711 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.355781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 20 20 20 22 23 23 24 24 25 25 22 21 21 21 26 11 11 12 12 13 16 20 15 19 14 15 17 21 18 22 23 19 27 19 28 29 30 31 24 25 32 26 33 26 34 1.8166 1.4136 1.4216 1.4114 1.4017 1.2889 1.2948 1.2916 1.2913 1.4014 1.4426 1.4872 1.4834 1.4767 1.4511 1.4427 1.4042 1.5145 1.4037 1.4209 1.422 1.4096 1.0926 1.4005 1.0932 1.102 1.1047 1.1008 1.4067 1.4058 1.0938 1.4051 1.0925 1.4049 1.0928 -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 = 0.0001|-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 = -0.0001|-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|-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 13 13 16 6 6 7 8 8 9 10 10 14 13 13 17 11 11 13 10 10 22 14 14 19 15 15 19 12 12 17 10 10 10 29 29 30 2 2 2 3 3 4 1 1 16 16 16 25 22 22 26 23 23 26 5 5 24 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 20 20 7 15 15 9 19 19 14 15 15 17 21 21 13 18 18 22 23 23 19 27 27 19 28 28 17 18 18 29 30 31 30 31 31 3 4 14 4 14 14 16 24 24 25 32 32 26 33 33 26 34 34 24 25 25 120.7523 120.8273 116.2369 124.1172 118.0404 117.7115 124.6489 117.6988 117.6523 123.7974 120.7686 115.2019 120.7966 123.4788 115.5882 121.2759 114.4057 123.8151 124.0061 117.7673 118.0822 120.7302 120.6619 118.5349 118.0561 120.8792 120.9799 119.4456 119.5225 121.021 109.8034 111.4925 108.3775 109.6669 107.9084 109.5125 105.1813 105.8057 111.881 106.7563 113.4941 113.0882 121.913 116.7263 121.3446 121.7493 118.1159 120.1228 118.1609 121.3145 120.5178 117.7707 121.7297 120.4871 118.1144 119.0378 122.8462 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 16 16 20 20 13 13 20 20 13 13 13 16 16 16 6 6 7 7 8 8 9 9 10 10 15 15 10 10 14 14 13 13 21 21 13 13 13 17 17 17 11 11 13 13 10 10 23 23 10 10 22 22 14 14 27 27 15 15 28 28 1 1 16 16 16 16 32 32 22 22 33 33 23 23 34 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 13 13 16 16 16 16 20 20 20 20 20 20 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 15 14 15 22 23 22 23 29 30 31 29 30 31 13 18 13 18 17 18 17 18 17 21 17 21 11 18 11 18 19 27 19 27 2 3 4 2 3 4 19 28 19 28 1 24 1 24 25 32 25 32 12 18 12 18 12 17 12 17 26 33 26 33 26 34 26 34 5 25 5 25 5 24 5 54.1755 -131.6292 -143.2466 30.9486 -134.8418 49.6187 61.815 -113.7244 23.1152 -98.6357 140.7617 -173.5551 64.694 -55.9085 -149.8324 38.0084 34.1528 -138.0064 -1.1605 177.6512 178.8041 -2.3843 170.7562 -4.8089 -3.7323 -179.2974 21.1752 -167.4242 -164.1546 7.2459 -1.232 -178.0802 174.6672 -2.181 165.6692 -75.4956 46.31 -10.1073 108.7278 -129.4665 166.4424 -10.2405 -5.4903 177.8268 4.2776 -177.2332 179.8039 -1.7069 178.4251 -0.3158 2.6157 -176.1251 -177.9185 3.2882 -1.0045 -179.7978 -178.8142 -0.0218 -2.1348 176.6577 178.5668 -0.4854 0.0027 -179.0496 -1.7539 179.5292 176.9621 -1.7548 -179.5492 0.9177 -0.4891 179.9778 -179.5874 -0.0585 -0.8539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 385.6141127999998 AuxInfo=1/0/N:20,25,23,24,17,18,26,19,14,22,16,15,13,21,1,5,2,3,4,10,12,11,8,9,6,7/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.1,24.1,25.1,26.1/rA:34ClFFFFO1O1O1O1NNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s6s7;s8s9;s10;s13;s11s13;s10;s14;s15;s12s17s18;s10;s2s3s4s14;s1s16;s16;s22;s23;s5s24s25;s17;s18;s20;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403415 0.000000 3.791028 2.168781 0.000000 3.610895 2.174524 2.174474 0.000000 5.054323 7.942968 5.791443 7.290349 0.000000 6.864263 7.112745 6.479308 6.461248 7.798654 0.000000 4.809145 6.393412 5.277041 5.261455 6.148501 2.195226 0.000000 8.937134 4.720775 5.971158 5.958587 10.532577 6.194139 7.024689 0.000000 9.272748 6.171093 6.890188 6.873537 10.528669 4.789672 6.209876 2.195243 0.000000 3.044079 4.225102 2.952149 2.939945 5.542045 4.099565 2.470949 6.327728 6.330737 0.000000 5.645905 6.106033 5.327559 5.310157 6.918408 1.253068 1.252991 5.976992 4.994499 2.847191 0.000000 8.440379 4.947779 5.818751 5.803574 9.927940 4.979025 5.979303 1.254724 1.254708 5.625434 4.863720 0.000000 4.349527 3.688222 3.019050 3.002694 6.467479 3.579722 2.752661 4.941094 4.941336 1.415586 2.455746 4.209864 0.000000 4.820367 2.392331 2.391745 2.377704 7.091096 4.722034 4.146076 4.121627 4.721580 2.430006 3.727318 3.714311 1.394855 0.000000 5.473229 4.807036 4.327449 4.309536 7.084333 2.305953 2.306050 4.721617 4.122050 2.437877 1.423601 3.714490 1.394957 2.416105 0.000000 2.729478 4.856527 3.034639 3.758447 4.122130 4.731406 2.904797 7.248944 7.252942 1.420200 3.542311 6.567921 2.530856 3.386725 3.395536 0.000000 6.212083 2.710499 3.455044 3.441684 8.191360 4.927845 4.954090 2.727604 3.569881 3.707351 4.213156 2.437876 2.415856 1.394773 2.789764 4.653851 0.000000 6.731506 4.973108 4.994500 4.976471 8.185682 2.702648 3.559860 3.569959 2.727819 3.712745 2.426014 2.437989 2.416139 2.789929 1.394994 4.660483 2.416096 0.000000 7.044735 4.104946 4.642115 4.626085 8.686724 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0.000000 8.355738 4.872612 5.824868 5.943278 10.169473 5.117656 5.891451 1.291624 1.291264 5.732621 4.899923 0.000000 4.361589 3.786596 3.267858 3.034470 6.472966 3.646301 2.920484 5.068522 5.080491 1.401370 2.550221 4.344192 0.000000 4.771270 2.426510 2.455945 2.441839 6.673100 4.816022 4.247252 4.175337 4.814657 2.516314 3.813982 3.788541 1.451094 0.000000 5.578416 4.846906 4.545463 4.395323 7.601419 2.378919 2.379786 4.774748 4.169851 2.472563 1.483370 3.760691 1.442653 2.443303 0.000000 2.836901 4.552857 2.966960 2.999803 4.210784 5.265507 3.582418 7.261032 7.500252 1.442554 4.048687 6.697791 2.472276 3.149754 3.659556 0.000000 6.106618 2.657961 3.404175 3.540247 7.895980 5.016295 4.928420 2.771382 3.645472 3.779421 4.246319 2.492826 2.482752 1.404225 2.787305 4.517324 0.000000 6.751427 4.981498 5.153602 5.091359 8.729900 2.785957 3.497263 3.637982 2.767488 3.768144 2.427209 2.485946 2.511059 2.849786 1.403667 4.911932 2.446065 0.000000 6.959008 4.050136 4.669986 4.724124 8.842931 4.183500 4.633773 2.371052 2.370174 4.258587 3.708804 1.476652 2.867831 2.445803 2.404326 5.238925 1.409648 1.400476 0.000000 3.343108 5.718744 4.927828 4.039636 6.438597 3.725045 2.852599 7.374785 7.006087 1.487164 2.903426 6.517536 2.512263 3.791763 2.978390 2.487858 4.900864 4.304378 5.096162 0.000000 4.245247 1.413612 1.421649 1.411437 6.007703 6.213238 5.367792 5.023350 6.104519 3.069362 5.141994 4.955008 2.612319 1.514546 3.874587 3.148940 2.470384 4.358471 3.788316 4.426746 0.000000 1.816581 4.971671 3.423957 3.068439 3.685608 6.483859 4.850348 8.318818 8.726671 2.528391 5.331388 7.858876 3.682861 4.145222 4.946724 1.420921 5.547938 6.184573 6.416685 3.172048 3.691102 0.000000 4.138467 4.988876 3.030628 3.964194 3.688819 5.479286 3.476617 7.363263 7.588464 2.452395 4.202554 6.814183 3.005227 3.569076 3.952918 1.421966 4.766509 5.103938 5.423515 3.513455 3.663783 2.437879 0.000000 2.752710 5.693489 3.856761 4.029974 2.407373 7.639778 5.782772 9.295197 9.830208 3.808163 6.443657 8.918113 4.865637 5.187460 6.120909 2.465257 6.555374 7.336996 7.504597 4.467929 4.530448 1.406741 2.822794 0.000000 4.647023 5.695951 3.495439 4.747824 2.418748 6.802653 4.684498 8.430223 8.816938 3.760256 5.539331 7.993760 4.367331 4.726887 5.340078 2.470264 5.891897 6.438523 6.658449 4.726306 4.497645 2.831755 1.405843 2.467726 0.000000 4.064454 5.990597 3.854083 4.741207 1.401707 7.745367 5.683487 9.310990 9.835664 4.249442 6.497842 8.942795 5.103183 5.392981 6.248083 2.809144 6.667599 7.409747 7.573223 5.076560 4.845502 2.412276 2.406398 1.405132 1.404927 0.000000 6.657975 2.240186 3.534803 3.788738 8.297527 6.079905 5.989466 2.412970 3.958246 4.679508 5.335014 2.677483 3.477386 2.174956 3.879478 5.257943 1.092588 3.421378 2.156921 5.862388 2.650388 6.151362 5.474694 7.056410 6.456707 7.156769 0.000000 7.663453 6.033845 6.219178 6.160099 9.616701 2.480641 3.773283 3.992873 2.455000 4.640373 2.618199 2.713523 3.496331 3.942766 2.177294 5.817622 3.439901 1.093242 2.175477 4.947562 5.451276 7.115083 5.945228 8.270614 7.274844 8.305171 4.323767 0.000000 4.058580 5.858402 5.457366 4.363940 7.493250 3.189985 3.074185 6.966980 6.411468 2.129897 2.668614 6.039832 2.622495 3.860930 2.703492 3.414175 4.736841 3.842120 4.714111 1.101979 4.706990 4.141577 4.404614 5.489650 5.698248 6.115144 5.720170 4.370867 0.000000 4.039782 6.565515 5.522918 4.969806 6.395522 3.504744 2.290874 7.974653 7.403826 2.153119 2.727744 7.031006 3.112639 4.504296 3.298960 2.827168 5.569637 4.659965 5.627278 1.104722 5.222022 3.582295 3.505156 4.685025 4.636340 5.097136 6.581790 5.155854 1.803938 0.000000 2.545270 5.975377 5.200891 4.005461 6.318261 4.751877 3.887479 8.131026 7.914839 2.110854 3.998901 7.359978 3.316826 4.392855 3.992391 2.713081 5.590002 5.274592 5.942884 1.100809 4.715414 2.865566 3.948858 4.146108 4.973225 5.015480 6.459674 5.956771 1.781058 1.801268 0.000000 4.999374 5.158126 3.395889 4.465311 4.583777 4.797186 2.802060 6.809356 6.845841 2.628050 3.532193 6.171925 2.760748 3.415067 3.370583 2.164340 4.399717 4.421609 4.837289 3.662663 3.895634 3.421776 1.093813 3.915618 2.171694 3.405609 5.185619 5.171562 4.386162 3.534910 4.355705 0.000000 2.875354 6.299974 4.623237 4.563347 2.637035 8.588663 6.786653 10.162136 10.779036 4.707545 7.426222 9.836886 5.806942 6.063469 7.093338 3.460215 7.429385 8.306414 8.434326 5.226887 5.256065 2.184048 3.915181 1.092518 3.451035 2.174187 7.864072 9.253375 6.223978 5.484506 4.714663 5.008002 0.000000 5.739140 6.319598 4.102570 5.659379 2.654973 7.240530 5.075212 8.746683 9.114523 4.639581 6.003071 8.331559 5.066180 5.369903 5.881167 3.466984 6.387949 6.875633 7.082961 5.608032 5.219369 3.924311 2.187797 3.451010 1.092780 2.173894 6.911869 7.643581 6.542217 5.402825 5.953539 2.529703 4.342384 0.000000 0.2930913 0.1284132 0.1110583 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= 270 270 270 270 270 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 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 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= 15576 NPrTT= 81572 LenC2= 13031 LenP2D= 41302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1860.32820801558 -1860.49741813605 -0.169210120467 -1858.45259603422 2.044822101823 -1860.70246310622 -2.249867071991 -1860.41138873548 0.291074370731 -1860.89920469224 -0.487815956756 -1860.94290365774 -0.043698965505 -1860.95012051718 -0.007216859432 -1860.96446275272 -0.014342235541 -1860.96634955924 -0.001886806522 -1860.96643498730 -0.000085428055 -1860.96663181761 -0.000196830310 -1860.96669134358 -0.000059525975 -1860.96671091305 -0.000019569465 -1860.96671601927 -0.000005106229 -1860.96671779359 -0.000001774320 -1860.96678098408 -0.000063190484 -1860.96678186585 -0.000000881768 -1860.96678131257 0.000000553273 -1860.96678184537 -0.000000532798 -1860.96678197884 -0.000000133467 -1860.96678198258 -0.000000003743 -1860.96678198367 -0.000000001088 -1860.96678198404 -0.000000000370 -1860.96678198419 -0.000000000149 -1860.96678198412 0.000000000074 -1860.96678198 26 1.855819042879e+03 -9.725892674021e+03 3.337849895076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830770803. IVT= 265698 IEndB= 265698 NGot= 2818572288 MDV= 1999375906 LenX= 1999375906 LenY= 1999294809 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61413903e-01 2.24863287e-01 -4.19517967e-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 17 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017064903 0.034370864 -0.024592888 -0.029746651 0.025657378 0.013945924 0.032611410 -0.006070627 0.027274253 0.009009471 0.007379561 -0.043566957 0.039648872 -0.005660068 0.027243884 -0.034884501 -0.040297142 0.006062083 0.042630474 -0.008493936 -0.016776831 -0.012796722 0.047632431 0.013032690 -0.016634330 -0.047919812 -0.002657328 0.022501531 0.017251534 -0.018704065 0.003419764 -0.004038000 -0.002123728 -0.009030953 -0.001219893 0.002521168 0.040392383 -0.000683716 -0.004087528 -0.015264980 0.003158523 0.013365351 -0.029827972 0.018248642 0.006636021 -0.041891530 0.006489507 -0.005029049 -0.000837977 0.015162240 0.003437224 -0.010250017 -0.013324394 -0.000300457 0.032401086 -0.001373605 -0.011175980 -0.029149022 -0.006715031 -0.019860849 -0.002156599 -0.014852648 -0.000228101 0.014288478 -0.013775304 0.022899181 0.008850192 -0.005074091 0.018483729 0.014218857 0.002457136 -0.001261162 -0.001698489 -0.007063176 0.013280692 -0.036129532 0.004842480 -0.024652840 -0.005099899 0.002145616 0.001252684 -0.001821866 -0.004299171 0.000297312 -0.007037713 -0.007665820 0.001213273 0.002057263 0.001371824 0.004950671 0.006194029 0.004280836 -0.001050447 -0.005959826 -0.001245438 -0.002567327 0.003839499 0.002842238 -0.002157047 0.001090366 -0.003518935 0.004896445 0.047919812 0.018263353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1861.02485019211 -1861.02493379350 -0.000083601395 -1861.02493214824 0.000001645261 -1861.02512540465 -0.000193256406 -1861.02512215946 0.000003245185 -1861.02512594903 -0.000003789567 -1861.02512578859 0.000000160440 -1861.02512648988 -0.000000701291 -1861.02512649869 -0.000000008811 -1861.02512650392 -0.000000005231 -1861.02512650458 -0.000000000659 -1861.02512650459 -0.000000000005 -1861.02512650461 -0.000000000023 -1861.02512650 13 1.853729512654e+03 -9.633964711131e+03 3.293322855999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830770803. IVT= 265698 IEndB= 265698 NGot= 2818572288 MDV= 1999375906 LenX= 1999375906 LenY= 1999294809 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97502 1.00953 1.09241 0.93354 1.80361 1.79576 1.78787 0.22695 0.22794 0.22844 0.93743 0.83318 0.73412 0.95176 0.82754 0.68030 1.13103 0.86122 1.03173 0.91055 1.32213 1.21651 1.37202 0.44340 0.38640 0.47635 1.13104 0.86122 1.03126 0.91691 1.26835 1.40769 1.22938 0.41355 0.49078 0.40089 1.13104 0.86121 1.03172 0.91722 1.31934 1.36555 1.22264 0.43767 0.46882 0.38868 1.13099 0.86131 1.02756 0.91625 1.19874 1.40638 1.30978 0.39205 0.49940 0.44555 1.13278 0.85879 0.99386 0.93431 1.09573 1.21336 0.97087 0.31363 0.36685 0.29248 1.13277 0.85881 0.99033 0.94134 0.92637 1.25771 1.09883 0.22181 0.40499 0.36712 1.13277 0.85880 0.99317 0.92918 1.33205 0.96142 0.98907 0.42966 0.25543 0.31203 1.13277 0.85880 0.99304 0.93002 1.16960 1.02079 1.09226 0.34267 0.28675 0.36613 1.15911 0.83107 0.80545 0.77893 0.93120 1.17534 0.97648 0.07947 0.37857 0.12070 1.15965 0.83051 0.89007 0.66331 0.95308 0.99252 0.96482 0.12136 0.19309 0.22763 1.15965 0.83048 0.89324 0.64209 0.99636 0.95214 0.96555 0.17650 0.12388 0.24262 1.17439 0.81385 0.76114 0.37118 0.84071 0.89404 0.82278 -0.03669 -0.01553 0.11387 1.17425 0.81393 0.74735 0.44947 0.90504 0.84920 0.87804 -0.10499 -0.04889 0.13099 1.17430 0.81385 0.75487 0.40411 0.93280 0.78844 0.87040 -0.14624 -0.06945 0.20755 1.17432 0.81397 0.75419 0.34380 0.82360 0.88119 0.88171 -0.10658 -0.05278 -0.07253 1.17436 0.81389 0.75367 0.63756 0.90839 0.91688 0.79219 0.17201 0.17369 0.18925 1.17437 0.81389 0.75644 0.62365 0.92824 0.91947 0.77139 0.17822 0.18371 0.18137 1.17432 0.81395 0.76187 0.36200 0.79399 0.93246 0.87148 -0.07702 -0.18949 0.08814 1.17425 0.81428 0.73329 0.74623 0.97310 0.94645 0.76999 0.20802 0.19625 0.08844 1.17485 0.81365 0.80729 0.38957 0.75284 0.82556 0.70972 0.09085 0.09758 0.07997 1.17447 0.81381 0.73884 0.76257 0.93213 0.81720 0.78915 0.11300 0.09988 0.06874 1.17439 0.81398 0.75824 0.53528 0.91080 0.83418 0.86500 0.13287 0.17314 0.05051 1.17431 0.81408 0.74959 0.54584 0.91223 0.86033 0.87007 0.15114 0.20513 0.10417 1.17433 0.81412 0.75095 0.55568 0.87941 0.84422 0.91267 0.08273 0.18402 0.18170 1.17454 0.81398 0.78365 0.32283 0.75692 0.88810 0.83876 0.01701 0.05009 -0.00279 0.49956 0.17274 0.49668 0.16872 0.51165 0.24093 0.50622 0.22071 0.50694 0.22915 0.51045 0.21342 0.50385 0.20717 0.50720 0.22286 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 Cl F F F F O O O O N N N C C C C C C C C C C C C C C H H H H H H H H -0.013253 -0.151346 -0.151076 -0.143872 -0.188004 -0.172650 -0.200078 -0.193601 -0.192839 -0.236329 0.003964 0.017489 0.260255 0.205632 0.269381 0.559115 -0.531912 -0.530740 0.468305 -0.650322 0.258127 -0.309778 -0.248403 -0.386896 -0.379850 0.356929 0.327701 0.334604 0.247420 0.273074 0.263908 0.276125 0.288979 0.269941 0.00000 1.47973670e+00 -1.31715480e-01 -4.82638443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7611 -0.3348 -1.2267 3.9703 -182.1022 -169.5392 -151.2347 -2.0618 -0.7072 -8.6225 -14.4768 -1.9139 16.3907 -2.0618 -0.7072 -8.6225 116.7056 -14.8010 41.5992 -1.0509 -7.7981 -37.3694 -11.1764 -23.4825 39.8855 9.7995 -9071.6023 -2647.6205 -1609.3775 -314.8138 61.8326 -409.0484 -363.3435 21.5171 -299.6725 -1691.6262 -1663.2846 -716.1837 -170.8757 -1.0532 -177.7894 0 -1861.0251265 5.101E-9 4.432E-5 -10.7631497,-1.4229054,12.1860552,-1.5329232,-0.5257956,-6.4106206 C01 [X(C14H8Cl1F4N3O4)] 1.4797367 -0.1317155 -0.4826384 @ -0.000028746 -0.000014925 -0.000003537 0.000005802 -0.000030567 0.000012823 0.000071017 -0.000045174 0.000073943 0.000025714 -0.000008188 -0.000026631 0.000029255 -0.000008797 0.000026360 -0.000030317 -0.000020782 -0.000074112 -0.000030127 0.000074783 -0.000027606 -0.000013640 0.000006715 0.000007495 -0.000035398 -0.000017542 -0.000027410 -0.000018762 0.000001812 -0.000027908 0.000121778 -0.000002146 0.000031345 0.000093743 -0.000013902 -0.000007664 0.000008899 0.000098539 0.000054353 0.000049776 -0.000080836 -0.000034042 -0.000180113 -0.000027245 0.000074693 0.000026248 -0.000002149 0.000066999 -0.000098122 -0.000002448 -0.000053110 0.000128067 -0.000060315 -0.000066458 -0.000022155 0.000103106 0.000077933 0.000008383 -0.000008696 -0.000060866 -0.000068025 0.000044854 -0.000011146 -0.000027442 0.000010755 0.000000963 -0.000015608 -0.000012502 -0.000012773 0.000011773 0.000006369 0.000016370 0.000005707 0.000008053 -0.000011685 -0.000054590 -0.000027264 -0.000020436 0.000009943 -0.000003003 0.000012490 -0.000011897 0.000008391 -0.000009572 0.000019288 0.000009856 -0.000010742 0.000016223 0.000016240 0.000009339 0.000001326 0.000005946 0.000004764 0.000001669 -0.000000729 0.000002262 0.000001622 -0.000002980 0.000009931 -0.000001290 -0.000005227 0.000003636 385.6141127999998 AuxInfo=1/0/N:20,25,23,24,17,18,26,19,14,22,16,15,13,21,1,5,2,3,4,10,12,11,8,9,6,7/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.1,24.1,25.1,26.1/rA:34ClFFFFO1O1O1O1NNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s6s7;s8s9;s10;s13;s11s13;s10;s14;s15;s12s17s18;s10;s2s3s4s14;s1s16;s16;s22;s23;s5s24s25;s17;s18;s20;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000158668 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H8ClF4N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.6141127999998 0 1 AuxInfo=1/0/N:20,25,23,24,17,18,26,19,14,22,16,15,13,21,1,5,2,3,4,10,12,11,8,9,6,7/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.1,24.1,25.1,26.1/rA:34ClFFFFO1O1O1O1NNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s6s7;s8s9;s10;s13;s11s13;s10;s14;s15;s12s17s18;s10;s2s3s4s14;s1s16;s16;s22;s23;s5s24s25;s17;s18;s20;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28392.inp" -scrdir="/scratch/" chk=000158668-Freq.chk nprocshared=12 mem=21GB #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 000158668 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 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000283 0.000073 0.051232 0.016518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.058343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2625.8872507570 284 668 284 99 99 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 0 385.6141127999998 AuxInfo=1/0/N:20,25,23,24,17,18,26,19,14,22,16,15,13,21,1,5,2,3,4,10,12,11,8,9,6,7/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.1,24.1,25.1,26.1/rA:34ClFFFFO1O1O1O1NNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s6s7;s8s9;s10;s13;s11s13;s10;s14;s15;s12s17s18;s10;s2s3s4s14;s1s16;s16;s22;s23;s5s24s25;s17;s18;s20;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324904 0.000000 4.459414 2.252097 0.000000 3.089657 2.253298 2.273815 0.000000 5.154633 7.019154 4.871781 5.918038 0.000000 6.993071 7.206679 6.816708 6.547714 9.060451 0.000000 5.811950 6.606646 5.539898 5.710306 6.929381 2.282563 0.000000 8.793593 4.583333 5.859946 6.081826 10.466302 6.356989 6.942395 0.000000 9.208286 6.127601 6.962435 7.023419 11.085801 4.912669 6.089652 2.287385 0.000000 3.208355 4.425473 3.474149 2.951523 5.651081 4.089951 2.898731 6.439356 6.429002 0.000000 6.027769 6.238219 5.618996 5.520182 7.816326 1.288910 1.294847 6.031245 5.007996 2.965319 0.000000 8.355738 4.872613 5.824869 5.943279 10.169474 5.117656 5.891451 1.291624 1.291263 5.732621 4.899923 0.000000 4.361589 3.786595 3.267858 3.034470 6.472966 3.646300 2.920484 5.068523 5.080490 1.401370 2.550221 4.344192 0.000000 4.771271 2.426509 2.455945 2.441839 6.673100 4.816022 4.247252 4.175336 4.814656 2.516314 3.813982 3.788541 1.451095 0.000000 5.578416 4.846906 4.545463 4.395323 7.601419 2.378918 2.379785 4.774748 4.169850 2.472563 1.483370 3.760691 1.442654 2.443303 0.000000 2.836901 4.552858 2.966960 2.999804 4.210784 5.265507 3.582418 7.261033 7.500251 1.442554 4.048687 6.697791 2.472276 3.149755 3.659557 0.000000 6.106618 2.657961 3.404175 3.540247 7.895980 5.016295 4.928419 2.771383 3.645471 3.779420 4.246319 2.492827 2.482752 1.404225 2.787305 4.517324 0.000000 6.751427 4.981498 5.153602 5.091359 8.729900 2.785957 3.497262 3.637983 2.767488 3.768144 2.427209 2.485947 2.511059 2.849786 1.403667 4.911932 2.446065 0.000000 6.959008 4.050136 4.669986 4.724123 8.842932 4.183499 4.633773 2.371053 2.370173 4.258587 3.708804 1.476653 2.867831 2.445802 2.404326 5.238925 1.409648 1.400476 0.000000 3.343108 5.718744 4.927827 4.039636 6.438597 3.725044 2.852599 7.374785 7.006087 1.487164 2.903425 6.517536 2.512263 3.791763 2.978391 2.487857 4.900864 4.304378 5.096162 0.000000 4.245247 1.413611 1.421649 1.411437 6.007704 6.213237 5.367792 5.023350 6.104519 3.069361 5.141994 4.955008 2.612319 1.514546 3.874587 3.148940 2.470383 4.358471 3.788316 4.426746 0.000000 1.816582 4.971671 3.423957 3.068440 3.685608 6.483858 4.850348 8.318818 8.726671 2.528391 5.331388 7.858876 3.682861 4.145222 4.946725 1.420921 5.547938 6.184573 6.416685 3.172048 3.691102 0.000000 4.138467 4.988876 3.030628 3.964194 3.688820 5.479285 3.476617 7.363263 7.588463 2.452395 4.202554 6.814183 3.005226 3.569077 3.952918 1.421966 4.766509 5.103938 5.423515 3.513454 3.663784 2.437879 0.000000 2.752711 5.693489 3.856760 4.029974 2.407372 7.639778 5.782773 9.295198 9.830208 3.808164 6.443657 8.918114 4.865638 5.187461 6.120910 2.465258 6.555374 7.336997 7.504597 4.467930 4.530449 1.406741 2.822794 0.000000 4.647024 5.695950 3.495439 4.747823 2.418748 6.802652 4.684499 8.430223 8.816937 3.760256 5.539331 7.993760 4.367331 4.726888 5.340078 2.470264 5.891896 6.438522 6.658448 4.726306 4.497645 2.831755 1.405843 2.467727 0.000000 4.064454 5.990597 3.854083 4.741207 1.401707 7.745366 5.683487 9.310990 9.835663 4.249442 6.497842 8.942795 5.103183 5.392981 6.248083 2.809144 6.667598 7.409747 7.573223 5.076559 4.845502 2.412276 2.406398 1.405131 1.404927 0.000000 6.657975 2.240186 3.534804 3.788738 8.297527 6.079904 5.989466 2.412970 3.958246 4.679508 5.335013 2.677483 3.477386 2.174956 3.879478 5.257943 1.092588 3.421378 2.156921 5.862388 2.650388 6.151363 5.474694 7.056410 6.456707 7.156769 0.000000 7.663453 6.033844 6.219178 6.160099 9.616702 2.480642 3.773283 3.992873 2.454999 4.640374 2.618200 2.713523 3.496331 3.942766 2.177294 5.817622 3.439901 1.093242 2.175476 4.947562 5.451276 7.115083 5.945228 8.270614 7.274844 8.305171 4.323766 0.000000 4.058580 5.858402 5.457366 4.363940 7.493250 3.189984 3.074185 6.966981 6.411468 2.129897 2.668614 6.039833 2.622495 3.860930 2.703492 3.414174 4.736841 3.842120 4.714110 1.101979 4.706990 4.141576 4.404613 5.489650 5.698248 6.115144 5.720169 4.370868 0.000000 4.039782 6.565515 5.522918 4.969806 6.395522 3.504743 2.290874 7.974653 7.403826 2.153120 2.727744 7.031007 3.112639 4.504296 3.298960 2.827168 5.569637 4.659965 5.627278 1.104722 5.222022 3.582295 3.505156 4.685025 4.636341 5.097136 6.581790 5.155854 1.803938 0.000000 2.545270 5.975376 5.200891 4.005461 6.318261 4.751877 3.887479 8.131025 7.914838 2.110854 3.998901 7.359979 3.316826 4.392855 3.992391 2.713080 5.590001 5.274591 5.942883 1.100809 4.715414 2.865565 3.948858 4.146109 4.973225 5.015480 6.459673 5.956772 1.781057 1.801269 0.000000 4.999375 5.158126 3.395889 4.465311 4.583777 4.797185 2.802060 6.809356 6.845840 2.628051 3.532193 6.171925 2.760748 3.415068 3.370582 2.164340 4.399717 4.421609 4.837289 3.662663 3.895634 3.421775 1.093813 3.915618 2.171694 3.405609 5.185620 5.171562 4.386162 3.534910 4.355705 0.000000 2.875354 6.299974 4.623237 4.563347 2.637034 8.588663 6.786653 10.162136 10.779035 4.707545 7.426222 9.836887 5.806942 6.063470 7.093338 3.460215 7.429385 8.306414 8.434325 5.226887 5.256065 2.184048 3.915181 1.092517 3.451036 2.174187 7.864072 9.253375 6.223978 5.484507 4.714663 5.008002 0.000000 5.739140 6.319598 4.102569 5.659378 2.654974 7.240529 5.075212 8.746682 9.114522 4.639581 6.003070 8.331558 5.066179 5.369903 5.881166 3.466984 6.387948 6.875632 7.082960 5.608031 5.219369 3.924311 2.187796 3.451009 1.092779 2.173893 6.911869 7.643581 6.542216 5.402825 5.953538 2.529702 4.342383 0.000000 C14H8ClF4N3O4 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 0 385.6141127999998 AuxInfo=1/0/N:20,25,23,24,17,18,26,19,14,22,16,15,13,21,1,5,2,3,4,10,12,11,8,9,6,7/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.1,24.1,25.1,26.1/rA:34ClFFFFO1O1O1O1NNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s6s7;s8s9;s10;s13;s11s13;s10;s14;s15;s12s17s18;s10;s2s3s4s14;s1s16;s16;s22;s23;s5s24s25;s17;s18;s20;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930913 0.1284132 0.1110583 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= 15576 NPrTT= 81572 LenC2= 13031 LenP2D= 41302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1860.36874879876 -1860.58587630810 -0.217127509342 -1860.91148549013 -0.325609182033 -1855.08953947288 5.821946017251 -1860.72637575504 -5.636836282154 -1860.91969736851 -0.193321613477 -1860.91030156548 0.009395803034 -1861.01074619031 -0.100444624835 -1861.02009240000 -0.009346209682 -1861.02307427784 -0.002981877847 -1861.02485472144 -0.001780443593 -1861.02502662672 -0.000171905284 -1861.02503437088 -0.000007744156 -1861.02507716133 -0.000042790458 -1861.02507556160 0.000001599734 -1861.02507772923 -0.000002167633 -1861.02507738215 0.000000347083 -1861.02507769152 -0.000000309368 -1861.02507789329 -0.000000201768 -1861.02507789327 0.000000000016 -1861.02507789386 -0.000000000585 -1861.02507789397 -0.000000000114 -1861.02507789402 -0.000000000054 -1861.02507789 23 1.853729702897e+03 -9.633964786489e+03 3.293322754940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830771263. IVT= 266158 IEndB= 266158 NGot= 2818572288 MDV= 1999375446 LenX= 1999375446 LenY= 1999294349 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= 40470 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830515541. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.66D+03 2.67D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.06D+03 8.91D+00. 102 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.16D+00 1.21D-01. 102 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.07D-03 4.38D-03. 101 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.61D-06 9.70D-05. 34 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.17D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 5.16D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 546 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.423 2.131 192.992 1.153 4.778 157.213 787.074 -13.653 456.832 -3.063 17.233 333.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3920.500S Sat Sep 2 00:42:01 2017 -100.73948 -24.33121 -24.32950 -24.32631 -24.30399 -18.83473 -18.83404 -18.82119 -18.82095 -14.24497 -14.23332 -14.09704 -10.18487 -10.04000 -10.02865 -10.01932 -10.01153 -10.00985 -10.00099 -9.99971 -9.98594 -9.98324 -9.96209 -9.95882 -9.95852 -9.95304 -9.21847 -7.04448 -7.03050 -7.02986 -1.21672 -1.14371 -1.14030 -1.13579 -1.13440 -1.13102 -0.98819 -0.97626 -0.94198 -0.86913 -0.84525 -0.80242 -0.79962 -0.78937 -0.73159 -0.71554 -0.70640 -0.69537 -0.68247 -0.64948 -0.61255 -0.60395 -0.58907 -0.56829 -0.54981 -0.54464 -0.54315 -0.52465 -0.51746 -0.50824 -0.50541 -0.50070 -0.49499 -0.49351 -0.48935 -0.47672 -0.46574 -0.45134 -0.44452 -0.43902 -0.43076 -0.42626 -0.42508 -0.41656 -0.41499 -0.41293 -0.40179 -0.39985 -0.39353 -0.38565 -0.38216 -0.38031 -0.37487 -0.36930 -0.36551 -0.34208 -0.32192 -0.31893 -0.31056 -0.30294 -0.29835 -0.28998 -0.28760 -0.27805 -0.27608 -0.26919 -0.26168 -0.25965 -0.23503 -0.16958 -0.16167 -0.11805 -0.09253 -0.08578 -0.07477 -0.05351 -0.00839 0.00028 0.01661 0.02802 0.03103 0.04207 0.04928 0.05752 0.06886 0.07548 0.09265 0.10703 0.11133 0.11600 0.11949 0.12167 0.12442 0.12723 0.13487 0.13986 0.14244 0.15876 0.16947 0.17846 0.18403 0.19299 0.20313 0.20892 0.21077 0.21922 0.22807 0.23471 0.24002 0.24246 0.25105 0.25575 0.26677 0.27572 0.28168 0.29112 0.29582 0.30157 0.31339 0.31627 0.32273 0.32661 0.32965 0.33780 0.34159 0.34723 0.35051 0.35407 0.35968 0.37067 0.37300 0.37462 0.38609 0.39570 0.40798 0.41206 0.42089 0.42940 0.44700 0.45616 0.46515 0.46589 0.48687 0.49298 0.49946 0.50352 0.51339 0.51903 0.52225 0.53610 0.53859 0.54527 0.57028 0.57546 0.58724 0.59542 0.60178 0.60434 0.61649 0.63269 0.64209 0.64954 0.65507 0.66688 0.67444 0.68928 0.69400 0.70457 0.71908 0.73635 0.75552 0.76061 0.78462 0.79940 0.80460 0.81497 0.83368 0.83875 0.85270 0.86042 0.87649 0.88538 0.89491 0.90475 0.90958 0.92383 0.93441 0.94071 0.94508 0.95730 0.98092 0.98454 1.01258 1.02209 1.03053 1.04981 1.06664 1.07565 1.09535 1.10921 1.11410 1.11519 1.13856 1.15112 1.15743 1.17629 1.19324 1.20329 1.22445 1.27066 1.31012 1.33487 1.36249 1.39068 1.43054 1.51593 1.55445 1.58286 1.69534 1.74084 1.80936 1.89331 1.91983 2.18847 5.87166 5.87921 5.90869 8.82992 22.17570 22.27721 22.38260 22.46167 22.51836 22.53053 22.53897 22.54389 22.60169 22.62192 22.64190 22.66071 22.72042 22.73050 31.29579 31.32831 31.53422 41.42855 41.43420 41.50800 41.54114 52.88847 52.93400 52.96434 53.04429 217.73826 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 Cl F F F F O O O O N N N C C C C C C C C C C C C C C H H H H H H H H -0.013264 -0.151342 -0.151086 -0.143863 -0.188007 -0.172645 -0.200135 -0.193586 -0.192831 -0.236496 0.003960 0.017493 0.260347 0.205787 0.269501 0.559292 -0.531820 -0.530747 0.468194 -0.650131 0.257950 -0.309596 -0.248651 -0.386982 -0.379867 0.356952 0.327698 0.334583 0.247335 0.273025 0.263894 0.276130 0.288985 0.269923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl F F F F O O O O N N N C C C C C C C C C C C C C C -0.013264 -0.151342 -0.151086 -0.143863 -0.188007 -0.172645 -0.200135 -0.193586 -0.192831 -0.236496 0.003960 0.017493 0.260347 0.205787 0.269501 0.559292 -0.204122 -0.196164 0.468194 0.134122 0.257950 -0.309596 0.027480 -0.097998 -0.109944 0.356952 0.00000 1.44005515e+00 5.43870882e-01 2.65199922e-01 3.49422854e+02 2.13111679e+00 1.92992245e+02 1.15273680e+00 4.77847048e+00 1.57213402e+02 -8.1248 -6.0311 -0.0021 -0.0018 -0.0014 4.1811 17.7468 36.2114 49.6449 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 17.5942 36.1744 49.6363 56.9716 60.3178 72.1518 80.8199 103.1246 129.3328 137.5838 145.0177 153.5637 165.0064 179.0124 203.8730 239.4793 250.1778 256.0879 281.3781 286.0713 303.7115 311.8243 330.1626 338.1523 355.1785 407.3594 409.2611 423.0147 446.9112 454.7887 468.0334 486.9885 516.1114 530.1362 547.2568 566.3146 579.1970 608.5299 630.4291 641.3723 665.3717 683.6860 691.1919 706.9244 708.2450 714.9536 752.9739 807.7440 815.7234 826.4550 859.6873 874.1163 898.6251 945.3832 959.0626 963.7424 992.4561 1014.3883 1016.0291 1046.6067 1053.8579 1109.7716 1114.4440 1127.4046 1139.5548 1170.7933 1183.0075 1194.9725 1214.5597 1249.7704 1260.2862 1264.8932 1332.0903 1357.1166 1361.4058 1366.9276 1381.3875 1396.6326 1419.8928 1436.0314 1463.5514 1475.2362 1476.5668 1492.9362 1573.8646 1579.7781 1601.5787 1606.3664 2990.5855 3090.8758 3115.9022 3162.1798 3185.6851 3187.6570 3189.2318 3189.5780 13.4764 12.9714 13.9308 14.2026 10.8364 13.5972 10.2895 7.8884 7.7913 10.6475 17.6193 9.1044 7.4043 5.8258 4.4584 2.8879 7.5027 1.5789 10.9573 10.7786 6.8662 7.2791 10.7513 6.0874 7.4465 6.8176 6.4646 8.0056 6.3762 5.7485 7.8605 7.7601 8.3337 5.7285 4.9823 7.8657 3.9932 10.4843 7.1431 6.4479 7.5769 9.3938 7.6598 7.8782 4.1455 12.5640 7.9111 2.6577 3.1090 3.7878 1.4918 8.1293 6.6200 1.3666 1.6663 1.4466 5.0567 7.1747 4.0665 4.2833 5.3799 1.3076 1.9833 1.5017 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