Gaussian 09 GINC-KIMIK2066 CBGUSER 000129697 EM64L-G09RevD.01 5-Jul-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 285.1885031999998 0 1 AuxInfo=1/0/N:19,8,9,21,18,20,13,15,7,22,16,14,12,11,10,17,1,6,5,4,2,3/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:36FO1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s2s7;s6s10;s4s11;s5s12;s4;s4s6;s14;s3s5s16;s14;s5;s16;s18;s1s20s21;s7;s8;s8;s9;s9;s13;s13;s15;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9173.inp" -scrdir="/scratch/" chk=000129697.chk nprocshared=4 mem=3GB #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 000129697 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 19 16 16 14 14 14 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 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 16 18 18 19 19 19 20 20 21 21 22 10 17 12 14 15 13 17 19 11 15 8 9 10 23 9 24 25 26 27 11 12 13 28 29 16 18 30 17 20 21 31 32 33 34 22 35 22 36 1.3393 1.259 1.2329 1.3786 1.4169 1.378 1.4521 1.3952 1.4576 1.3661 1.3145 1.4702 1.4702 1.536 1.0834 1.5006 1.0834 1.083 1.0831 1.0832 1.4322 1.3769 1.4763 1.0914 1.097 1.4106 1.4065 1.0818 1.4949 1.4075 1.395 1.0869 1.094 1.0941 1.0928 1.3943 1.0881 1.389 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 12 14 13 13 17 11 8 8 9 9 10 7 7 9 9 24 7 7 8 8 26 2 2 7 6 6 10 4 4 11 5 5 5 12 12 28 4 4 16 4 4 6 14 14 17 3 3 5 14 14 21 5 5 5 32 32 33 16 16 22 18 18 22 1 1 20 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 14 15 15 17 19 19 15 10 23 10 23 23 24 25 24 25 25 26 27 26 27 27 7 11 11 10 12 12 11 13 13 12 28 29 28 29 29 16 18 18 6 30 30 17 20 20 5 16 16 21 31 31 32 33 34 33 34 34 22 35 35 22 36 36 20 21 21 126.3503 105.8767 127.6724 123.0571 116.6752 120.2474 104.8135 116.8931 118.6714 116.9367 117.7102 114.9132 117.9586 120.3348 117.6642 116.8805 114.0032 119.4726 118.0733 117.5078 117.6351 114.1457 116.7008 122.31 120.9891 122.1054 111.1835 126.6888 105.4819 122.75 131.6772 107.984 109.682 108.4037 114.1569 110.0716 106.4171 122.5673 117.9079 119.5146 112.5498 123.0578 124.3546 125.7094 118.8007 114.9026 123.414 116.8264 119.7556 120.6508 121.8721 117.4275 108.688 108.8099 111.7371 109.6738 108.9819 108.9308 121.0799 120.8905 118.0229 120.0296 119.955 120.0128 120.0233 120.0869 119.883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 15 15 12 12 15 15 12 12 14 14 17 17 17 19 19 19 13 13 19 19 13 13 13 17 17 17 15 15 11 11 10 10 23 23 10 10 23 23 8 8 9 9 23 23 24 24 25 25 2 2 7 7 6 6 10 10 4 4 4 11 11 11 4 4 18 18 4 4 16 16 14 14 20 20 14 14 17 17 14 14 31 31 16 16 35 35 18 18 36 36 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 11 11 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 13 11 13 16 18 16 18 6 30 6 30 12 28 29 12 28 29 3 16 3 16 32 33 34 32 33 34 10 12 4 30 24 25 24 25 26 27 26 27 2 11 2 11 2 11 26 27 26 27 6 12 6 12 4 13 4 13 5 28 29 5 28 29 17 20 17 20 21 31 21 31 3 5 3 5 22 35 22 35 22 36 22 36 1 21 1 21 1 20 1 20 -179.4509 -2.5478 -2.8816 174.0215 -29.2293 149.5957 154.9409 -26.2341 3.1361 -179.0122 179.645 -2.5032 -68.5345 166.5011 50.693 113.1042 -11.8602 -127.6683 -175.4912 5.2609 2.8138 -176.4341 62.1648 -57.2197 -177.5359 -116.2453 124.3701 4.054 -178.3795 0.0092 -1.9573 -179.7764 145.1994 -2.3861 0.545 -147.0404 1.1472 -145.3578 144.3358 -2.1692 124.9179 -55.1127 55.091 -124.9395 -89.1138 90.8556 -142.6406 -0.1523 -1.3199 141.1684 178.095 -0.0314 -1.8727 -179.9991 1.8603 -174.652 -179.8418 3.6459 65.793 -171.9528 -52.3712 -118.2042 4.05 123.6317 -12.5523 176.7089 168.6409 -2.0979 -176.7658 0.6036 2.0963 179.4656 -135.9614 43.3351 35.0937 -145.6098 0.5741 179.6152 -171.1422 7.8988 -0.5176 178.8956 -178.0008 1.4124 -179.9386 1.0032 0.9936 -178.0646 179.9085 -1.034 0.4956 179.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11233 LenP2D= 36342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.17D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00760 0.01133 0.01184 0.01358 0.01516 0.01570 0.01651 0.01749 0.01870 0.02017 0.02065 0.02072 0.02084 0.02120 0.02181 0.02185 0.02204 0.02234 0.02399 0.02406 0.03004 0.03190 0.03481 0.03556 0.03792 0.04030 0.04035 0.04947 0.06397 0.07345 0.07503 0.07686 0.09482 0.09797 0.10386 0.10861 0.10942 0.14869 0.15744 0.15856 0.15988 0.15995 0.16002 0.16046 0.16076 0.16336 0.16881 0.18587 0.20687 0.21732 0.22369 0.23916 0.24337 0.24592 0.24756 0.24844 0.24957 0.25006 0.25030 0.25260 0.25376 0.25822 0.27846 0.28061 0.28835 0.31790 0.32627 0.33794 0.34174 0.34350 0.34410 0.34526 0.34736 0.35039 0.35177 0.35292 0.35539 0.35597 0.35618 0.35632 0.35698 0.35908 0.36175 0.37388 0.40220 0.40678 0.41030 0.41537 0.43625 0.44094 0.45021 0.45484 0.45946 0.46547 0.47229 0.49062 0.50443 0.52865 0.61224 0.79912 0.88154 RFO step: Lambda=-8.53271879D-07. 1 2 3 0.00236273 0.00000335 0.00000000 0.00000262 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65367 2.41786 2.40680 2.64589 2.71040 2.66272 2.80615 2.61780 2.78945 2.67642 2.52674 2.93680 2.93699 2.81224 2.06290 2.86190 2.06584 2.06649 2.06657 2.06592 2.79544 2.65558 2.82912 2.07906 2.09372 2.70015 2.68110 2.05372 2.87965 2.68056 2.65679 2.06757 2.08959 2.08730 2.07914 2.64331 2.06601 2.65813 2.06586 2.18701 1.86756 2.22802 2.13563 2.05574 2.09180 1.84538 2.05014 2.06289 2.04803 2.06368 2.01431 2.03453 2.01465 2.08239 2.04430 2.02559 2.01460 2.03554 2.04483 2.08347 2.02404 2.13031 2.10463 2.04824 2.15166 1.91874 2.21276 1.84713 2.09625 2.33936 1.93248 1.90000 1.91587 1.88236 1.93483 1.89735 2.12579 2.05500 2.10229 1.94597 2.14056 2.19556 2.21946 2.06289 1.99526 2.13589 2.07263 2.07414 2.11073 2.08419 2.08801 1.93048 1.92119 1.88923 1.89862 1.90372 1.92061 2.09325 2.07652 2.11265 2.05651 2.12385 2.10279 2.07355 2.06904 2.14059 -3.10704 0.06221 -0.00008 -3.11401 -0.67195 2.48510 2.51147 -0.61467 -0.00052 3.09334 3.10538 -0.08394 -1.19447 3.02227 0.94737 1.94124 -0.12520 -2.20010 -3.05815 0.04828 0.08944 -3.08732 1.15265 -0.94600 -3.04582 -1.99467 2.18986 0.09004 3.13262 -0.00093 0.00088 -3.09116 2.49473 0.02664 -0.05050 -2.51859 -0.02362 -2.49028 2.51934 0.05268 0.57332 -2.56537 -0.58858 2.55591 3.13492 -0.00378 -2.59425 -0.00072 -0.00034 2.59319 -3.11404 0.01812 0.02470 -3.12633 0.00062 3.10892 -3.13258 -0.02428 1.13562 -3.07043 -0.99516 -1.96895 0.10818 2.18345 -0.09079 -3.11211 3.03493 0.01361 3.12003 -0.04585 -0.00632 3.11098 -2.45197 0.72350 0.57331 -2.53440 -0.01661 3.08337 -3.05309 0.04689 0.00176 3.13455 -3.11549 0.01729 -3.13161 0.01272 0.05248 -3.08638 3.13932 -0.00501 0.00642 -3.13791 0.00024 -0.00007 0.00003 0.00007 -0.00002 -0.00007 -0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00013 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00008 -0.00005 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 -0.00008 -0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00009 0.00006 -0.00006 0.00008 -0.00008 -0.00001 0.00002 0.00002 -0.00003 0.00007 -0.00006 -0.00001 0.00000 0.00002 -0.00006 0.00005 -0.00001 0.00006 -0.00005 -0.00003 -0.00007 0.00010 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00007 0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00007 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00002 0.00003 0.00001 0.00005 0.00011 -0.00009 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00005 0.00006 0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00006 0.00000 -0.00008 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00013 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00020 -0.00014 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00006 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00002 0.00002 -0.00004 -0.00010 0.00002 -0.00003 -0.00001 0.00008 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00005 0.00017 -0.00010 0.00005 -0.00013 -0.00011 -0.00001 0.00009 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00008 0.00001 0.00000 -0.00002 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-0.00034 -0.00030 -0.00048 -0.00119 -0.00057 -0.00002 0.00059 0.00410 0.00427 0.00390 0.00299 0.00316 0.00279 -0.00017 0.00120 -0.00087 -0.00023 -0.00065 -0.00029 -0.00001 0.00035 0.00010 -0.00015 0.00037 0.00012 -0.00128 -0.00263 -0.00167 -0.00303 -0.00199 -0.00334 -0.00010 0.00173 -0.00121 0.00062 0.00174 0.00013 0.00307 0.00146 -0.00106 -0.00149 0.00037 -0.00006 -0.00051 -0.00074 -0.00029 -0.00003 -0.00027 0.00018 0.00273 0.00111 0.00196 0.00035 -0.00089 -0.00089 -0.00015 -0.00015 -0.00060 -0.00119 0.00096 0.00037 -0.00017 0.00000 -0.00157 -0.00139 -0.00021 -0.00023 -0.00020 -0.00022 -0.00024 -0.00019 -0.00040 -0.00035 0.00043 0.00038 0.00045 0.00040 0.00093 -0.00015 0.00014 0.00006 -0.00010 -0.00015 -0.00007 -0.00015 0.00009 0.00011 -0.00009 -0.00088 0.00044 -0.00022 -0.00004 -0.00023 -0.00001 0.00002 -0.00018 -0.00005 0.00034 -0.00032 0.00005 -0.00009 -0.00005 -0.00010 -0.00003 0.00006 -0.00026 0.00013 -0.00003 -0.00001 -0.00002 -0.00009 -0.00002 -0.00021 -0.00007 -0.00018 -0.00005 0.00002 0.00012 -0.00014 0.00032 -0.00026 -0.00007 0.00023 0.00040 -0.00051 0.00060 -0.00013 -0.00021 0.00021 0.00044 0.00003 0.00021 -0.00066 -0.00019 -0.00089 0.00013 -0.00056 0.00102 0.00032 0.00012 -0.00044 -0.00014 -0.00017 0.00030 0.00006 -0.00016 0.00010 -0.00006 -0.00019 -0.00012 0.00013 -0.00003 0.00027 -0.00026 0.00002 0.00023 -0.00024 -0.00019 0.00037 -0.00002 0.00000 0.00015 -0.00015 -0.00010 0.00027 -0.00018 -0.00020 0.00039 -0.00008 -0.00037 0.00017 0.00010 -0.00019 0.00037 -0.00040 -0.00010 0.00051 -0.00017 0.00027 -0.00009 -0.00011 -0.00042 0.00053 0.00069 0.00086 0.00058 0.00075 -0.00216 -0.00151 -0.00203 -0.00138 0.00083 -0.00039 0.00072 -0.00050 0.00063 0.00063 0.00048 -0.00031 -0.00032 -0.00047 -0.00137 -0.00040 -0.00040 0.00057 0.00365 0.00381 0.00348 0.00273 0.00289 0.00256 0.00050 0.00223 -0.00186 -0.00057 -0.00063 -0.00035 -0.00001 0.00027 0.00008 -0.00024 0.00045 0.00014 -0.00101 -0.00306 -0.00134 -0.00339 -0.00173 -0.00377 -0.00002 0.00143 -0.00103 0.00043 0.00138 -0.00065 0.00339 0.00136 -0.00173 -0.00194 0.00008 -0.00012 -0.00044 -0.00063 -0.00023 -0.00022 -0.00040 -0.00001 0.00248 0.00102 0.00181 0.00035 -0.00081 -0.00081 -0.00017 -0.00016 -0.00024 -0.00117 0.00116 0.00023 -0.00017 0.00004 -0.00143 -0.00123 -0.00019 -0.00022 -0.00019 -0.00022 -0.00019 -0.00019 -0.00038 -0.00039 0.00037 0.00037 0.00039 0.00040 2.65460 2.41771 2.40694 2.64596 2.71030 2.66256 2.80608 2.61765 2.78954 2.67653 2.52665 2.93592 2.93744 2.81201 2.06285 2.86166 2.06583 2.06650 2.06639 2.06587 2.79579 2.65525 2.82917 2.07897 2.09367 2.70005 2.68107 2.05378 2.87939 2.68069 2.65676 2.06756 2.08958 2.08721 2.07912 2.64310 2.06593 2.65795 2.06581 2.18703 1.86768 2.22788 2.13595 2.05548 2.09173 1.84561 2.05054 2.06238 2.04864 2.06355 2.01410 2.03474 2.01509 2.08242 2.04452 2.02492 2.01441 2.03465 2.04496 2.08291 2.02505 2.13063 2.10475 2.04780 2.15152 1.91856 2.21306 1.84719 2.09609 2.33946 1.93243 1.89981 1.91575 1.88249 1.93480 1.89763 2.12553 2.05502 2.10252 1.94573 2.14037 2.19593 2.21944 2.06289 1.99542 2.13575 2.07253 2.07441 2.11054 2.08399 2.08840 1.93039 1.92082 1.88940 1.89872 1.90353 1.92097 2.09285 2.07642 2.11316 2.05633 2.12412 2.10270 2.07344 2.06862 2.14112 -3.10635 0.06307 0.00050 -3.11326 -0.67411 2.48359 2.50944 -0.61605 0.00031 3.09296 3.10610 -0.08444 -1.19384 3.02290 0.94785 1.94093 -0.12552 -2.20057 -3.05951 0.04788 0.08904 -3.08675 1.15630 -0.94219 -3.04234 -1.99194 2.19275 0.09260 3.13312 0.00130 -0.00098 -3.09174 2.49410 0.02629 -0.05050 -2.51832 -0.02355 -2.49052 2.51979 0.05282 0.57231 -2.56843 -0.58993 2.55253 3.13319 -0.00755 -2.59427 0.00071 -0.00136 2.59362 -3.11266 0.01746 0.02809 -3.12497 -0.00111 3.10699 -3.13250 -0.02440 1.13518 -3.07106 -0.99539 -1.96917 0.10778 2.18344 -0.08832 -3.11110 3.03673 0.01395 3.11921 -0.04666 -0.00649 3.11082 -2.45221 0.72233 0.57448 -2.53417 -0.01678 3.08340 -3.05452 0.04566 0.00157 3.13433 -3.11568 0.01708 -3.13180 0.01253 0.05209 -3.08676 3.13968 -0.00464 0.00681 -3.13751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000040 0.009987 0.002363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725883e-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 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 16 18 18 19 19 19 20 20 21 21 22 10 17 12 14 15 13 17 19 11 15 8 9 10 23 9 24 25 26 27 11 12 13 28 29 16 18 30 17 20 21 31 32 33 34 22 35 22 36 1.4043 1.2795 1.2736 1.4001 1.4343 1.409 1.485 1.3853 1.4761 1.4163 1.3371 1.5541 1.5542 1.4882 1.0916 1.5145 1.0932 1.0935 1.0936 1.0932 1.4793 1.4053 1.4971 1.1002 1.1079 1.4289 1.4188 1.0868 1.5238 1.4185 1.4059 1.0941 1.1058 1.1046 1.1002 1.3988 1.0933 1.4066 1.0932 -DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 12 14 13 13 17 11 8 8 9 9 10 7 7 9 9 24 7 7 8 8 26 2 2 7 6 6 10 4 4 11 5 5 5 12 12 28 4 4 16 4 4 6 14 14 17 3 3 5 14 14 21 5 5 5 32 32 33 16 16 22 18 18 22 1 1 20 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 14 15 15 17 19 19 15 10 23 10 23 23 24 25 24 25 25 26 27 26 27 27 7 11 11 10 12 12 11 13 13 12 28 29 28 29 29 16 18 18 6 30 30 17 20 20 5 16 16 21 31 31 32 33 34 33 34 34 22 35 35 22 36 36 20 21 21 125.3066 107.0034 127.6562 122.3625 117.7853 119.8514 105.7324 117.4646 118.1949 117.3437 118.2403 115.4117 116.5703 115.431 119.3121 117.13 116.0575 115.4281 116.6276 117.16 119.3738 115.9688 122.0579 120.5862 117.3556 123.2809 109.9355 126.7817 105.8329 120.1061 134.0356 110.7231 108.8619 109.7713 107.8511 110.8575 108.7104 121.7989 117.7428 120.4524 111.4957 122.6452 125.7961 127.1655 118.1949 114.3202 122.3778 118.7528 118.8395 120.9358 119.4153 119.6344 110.6081 110.0762 108.2449 108.7828 109.0753 110.0427 119.9344 118.9756 121.046 117.8292 121.6878 120.4811 118.8058 118.5472 122.6469 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 15 15 12 12 15 15 12 12 14 14 17 17 17 19 19 19 13 13 19 19 13 13 13 17 17 17 15 15 11 11 10 10 23 23 10 10 23 23 8 8 9 9 23 23 24 24 25 25 2 2 7 7 6 6 10 10 4 4 4 11 11 11 4 4 18 18 4 4 16 16 14 14 20 20 14 14 17 17 14 14 31 31 16 16 35 35 18 18 36 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 11 11 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 13 11 13 16 18 16 18 6 30 6 30 12 28 29 12 28 29 3 16 3 16 32 33 34 32 33 34 10 12 4 30 24 25 24 25 26 27 26 27 2 11 2 11 2 11 26 27 26 27 6 12 6 12 4 13 4 13 5 28 29 5 28 29 17 20 17 20 21 31 21 31 3 5 3 5 22 35 22 35 22 36 22 36 1 21 1 21 1 20 1 -178.0206 3.5642 -0.0045 -178.4198 -38.5002 142.3856 143.8965 -35.2177 -0.03 177.2356 177.9249 -4.8095 -68.4383 173.1634 54.2802 111.2248 -7.1735 -126.0566 -175.2189 2.7662 5.1247 -176.8902 66.0417 -54.2021 -174.5128 -114.2863 125.4699 5.1592 179.4861 -0.0533 0.0507 -177.1106 142.9376 1.5263 -2.8932 -144.3045 -1.3535 -142.6823 144.3473 3.0186 32.8488 -146.985 -33.7232 146.443 179.6175 -0.2163 -148.6393 -0.0412 -0.0192 148.5788 -178.4213 1.0381 1.415 -179.1255 0.0354 178.1283 -179.4839 -1.391 65.0664 -175.9228 -57.0186 -112.8126 6.1982 125.1024 -5.2021 -178.3109 173.8885 0.7797 178.7644 -2.627 -0.3623 178.2463 -140.4875 41.4534 32.8485 -145.2106 -0.9519 176.6638 -174.929 2.6867 0.1009 179.5964 -178.5047 0.9908 -179.4279 0.729 3.0067 -176.8364 179.8696 -0.2869 0.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1885031999998 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4.577792 6.696099 5.769002 2.643281 5.271580 3.982739 6.758634 8.246235 7.991495 5.964440 4.535033 3.905633 4.750196 2.175958 2.766135 3.457799 4.812523 1.094111 6.696046 3.912222 2.166761 3.405220 6.368507 8.778602 8.599059 8.190064 8.367183 5.700095 4.502110 2.452101 0.000000 7.724874 4.254888 3.486123 5.069162 2.133223 6.164412 6.409724 6.837011 7.211616 5.029872 4.947192 4.112991 2.869469 5.273949 6.186167 4.496189 3.172530 6.636081 1.105766 5.406675 7.279224 6.717171 7.093632 7.702211 6.160567 6.832462 8.264809 2.606660 3.408657 7.111664 7.342314 0.000000 8.095437 3.368228 3.644532 4.394220 2.125632 4.998208 5.129751 5.477222 6.107595 3.899223 3.879567 3.407923 2.774436 4.965839 5.211453 4.504939 3.231473 6.382275 1.104552 5.682929 7.258037 6.925216 5.742375 6.220037 4.838229 5.960078 7.152426 2.537917 3.750229 6.135268 6.941204 1.797018 0.000000 7.208980 5.064694 2.318788 4.890630 2.099133 6.080495 6.784627 7.232681 7.854838 5.504525 5.141275 4.293508 3.444540 4.959219 5.921191 4.034316 2.517002 6.328227 1.100236 4.872252 6.891162 6.237991 7.275832 7.924220 6.622549 7.709001 8.878063 3.618022 4.132985 6.684879 7.112475 1.796784 1.806529 0.000000 2.656149 7.702133 2.493008 4.663452 3.866333 6.882134 9.009036 10.093847 10.259550 7.682078 6.532739 5.192483 4.657163 3.433182 5.874705 2.170238 2.612258 3.910782 4.870979 1.093283 3.449887 2.174676 9.107405 10.795725 9.886865 10.165655 11.059375 5.621738 4.359831 6.112703 5.004844 5.286555 5.775763 4.658221 0.000000 2.648318 8.752596 6.078524 4.628817 6.364631 6.395050 9.154797 10.603593 10.390473 8.206607 6.776920 5.837289 6.215019 3.457145 5.111160 3.958810 5.471149 2.187779 7.797429 3.445178 1.093207 2.175712 8.834981 11.173091 10.843411 10.495286 10.826252 7.266632 5.719284 4.730826 2.521297 8.354730 8.332573 7.982364 4.343725 0.000000 0.6277327 0.1545010 0.1303672 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11102 LenP2D= 35752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.91282150359 -1030.06986623467 0.842955268922 -1030.87799084925 -0.808124614585 -1031.20909774002 -0.331106890766 -1031.26483882049 -0.055741080467 -1031.29844116540 -0.033602344912 -1031.30147154401 -0.003030378612 -1031.30196504815 -0.000493504139 -1031.30213335038 -0.000168302231 -1031.30215684095 -0.000023490575 -1031.30215842819 -0.000001587239 -1031.30231439714 -0.000155968950 -1031.30231892688 -0.000004529737 -1031.30231805486 0.000000872025 -1031.30231913678 -0.000001081927 -1031.30231915768 -0.000000020901 -1031.30231915950 -0.000000001814 -1031.30231915974 -0.000000000240 -1031.30231915977 -0.000000000034 -1031.30231915976 0.000000000011 -1031.30231916 20 1.028082871501e+03 -5.930794390115e+03 2.110214973361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33462935e-01 1.02663583e+00 5.65973090e-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 35 36 9 8 8 7 7 7 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 1 -0.046328723 -0.001939934 0.003544490 -0.006342019 -0.023700341 0.009883169 -0.022312679 -0.039366477 -0.034009939 -0.012000010 -0.007092199 0.005282769 -0.020991661 -0.010650163 -0.013318987 0.011675517 0.029793660 -0.010551909 -0.048183259 -0.000701890 0.031304959 0.007619964 0.024260683 -0.034905543 0.032416797 -0.024680793 -0.011306737 0.042780597 0.002079827 0.009524083 0.016324169 -0.009626134 0.006709276 0.003031740 -0.016370387 0.012900789 -0.015217685 0.003519730 0.005047503 -0.001498477 0.007553462 0.004065762 -0.012145233 0.031657519 -0.019298701 0.000443039 0.002199795 0.006050679 0.030232881 0.017985884 0.026685414 -0.003433158 0.004589790 0.002523492 0.002281199 -0.002439616 -0.001600431 -0.009502868 -0.004110396 0.001713480 -0.001985195 0.016763692 -0.000149437 0.042809320 -0.006483637 -0.003538324 -0.000680175 0.005369037 0.006759699 0.001427254 0.006778187 -0.003281206 -0.007061270 0.001115778 -0.002277563 -0.000931801 -0.007397791 0.000460140 0.007201602 -0.001279100 0.002054555 0.008880532 0.003438988 -0.003196313 -0.004754406 0.003661425 0.007902760 -0.002312721 0.001628846 -0.003026514 0.004790520 0.002475161 0.000350057 0.003167320 -0.007464840 0.004257648 0.007909417 -0.001587252 -0.001605917 -0.005634815 0.000790075 -0.002782301 0.001944227 -0.005470025 -0.002440955 -0.003619940 0.004699436 0.000270051 0.048183259 0.015182018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.34340298185 -1031.34344069028 -0.000037708432 -1031.34344050976 0.000000180525 -1031.34344102148 -0.000000511719 -1031.34344114899 -0.000000127510 -1031.34344117886 -0.000000029873 -1031.34344118032 -0.000000001457 -1031.34344118047 -0.000000000156 -1031.34344118052 -0.000000000048 -1031.34344118 9 1.026555762379e+03 -5.859197860354e+03 2.075470374880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.292734 -18.750279 -18.744138 -14.097268 -14.053645 -14.017067 -10.017791 -10.015536 -9.995516 -9.992715 -9.980385 -9.972858 -9.965192 -9.962648 -9.952446 -9.949623 -9.947781 -9.942650 -9.931839 -9.914058 -9.910136 -9.909956 -1.122533 -0.975863 -0.959349 -0.942984 -0.875334 -0.858273 -0.813146 -0.786867 -0.743157 -0.732949 -0.711154 -0.675653 -0.658321 -0.632439 -0.611871 -0.597758 -0.564676 -0.548782 -0.542254 -0.538242 -0.509493 -0.495090 -0.481733 -0.471823 -0.464500 -0.458996 -0.443048 -0.435899 -0.431409 -0.420082 -0.416724 -0.414597 -0.411932 -0.392965 -0.386676 -0.383215 -0.378134 -0.369914 -0.366557 -0.358064 -0.352453 -0.347189 -0.337226 -0.335320 -0.329251 -0.322849 -0.288593 -0.273947 -0.269319 -0.256143 -0.249149 -0.241770 -0.230655 -0.220862 -0.216336 -0.207447 -0.099192 -0.092912 -0.074969 -0.036267 -0.018217 0.027003 0.032035 0.059593 0.073857 0.077965 0.081560 0.090232 0.093602 0.096216 0.099615 0.110357 0.112780 0.117544 0.123432 0.127165 0.128912 0.134096 0.137424 0.140556 0.150754 0.159298 0.160814 0.178710 0.190648 0.193513 0.202977 0.207905 0.210003 0.213770 0.217733 0.221477 0.226323 0.242799 0.253795 0.257974 0.262238 0.265184 0.270227 0.275428 0.279429 0.280359 0.285104 0.285985 0.293417 0.303223 0.304706 0.307904 0.316254 0.319356 0.326082 0.332205 0.339670 0.346370 0.348661 0.351348 0.364078 0.369037 0.372082 0.378260 0.382371 0.394007 0.401481 0.408906 0.412876 0.418313 0.426394 0.426970 0.438614 0.447166 0.447415 0.457233 0.466275 0.471582 0.481984 0.496618 0.503671 0.513019 0.516215 0.524827 0.543736 0.545794 0.558687 0.566933 0.591962 0.603123 0.610564 0.635584 0.649314 0.654694 0.676432 0.688504 0.699737 0.716395 0.724348 0.767259 0.773395 0.781552 0.803975 0.810650 0.837316 0.846918 0.861552 0.864138 0.879337 0.889198 0.891668 0.908841 0.916574 0.923993 0.926632 0.939230 0.958589 0.971848 0.985956 0.991159 1.010201 1.034214 1.046583 1.058967 1.078896 1.102468 1.113431 1.116785 1.127534 1.134950 1.148732 1.164484 1.171510 1.178480 1.192023 1.198776 1.231335 1.244015 1.283914 1.342104 1.377117 1.409198 1.437365 1.461510 1.496785 1.690653 1.696211 1.926161 22.238723 22.368880 22.451992 22.469627 22.516220 22.534324 22.540048 22.564884 22.576761 22.606757 22.611349 22.636185 22.651379 22.656785 22.733394 22.742529 31.469262 31.489044 31.544348 41.555206 41.556089 52.974950 37.167744 29.117497 29.117556 22.043766 22.046299 22.046480 15.956419 15.957032 15.955298 15.955688 15.954527 15.953557 15.956421 15.953789 15.954212 15.954293 15.951967 15.952967 15.957152 15.955310 15.957797 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1.17426 0.81436 0.73793 0.59472 0.85601 0.93077 0.87978 0.15889 0.20161 0.12677 1.17426 0.81435 0.73785 0.59532 0.84815 0.94098 0.87732 0.15223 0.21426 0.12020 1.17462 0.81371 0.79291 0.35044 0.93240 0.83556 0.70293 0.05532 0.03998 0.14589 1.17431 0.81381 0.75112 0.50701 0.92494 0.83466 0.84538 0.00755 0.03158 0.21380 1.17437 0.81389 0.76280 0.30910 0.86223 0.86418 0.84171 -0.05057 -0.07191 0.15505 1.17422 0.81417 0.72562 0.72296 0.94098 0.86846 0.86600 0.22665 0.10097 0.12572 1.17432 0.81395 0.75723 0.36651 0.80348 0.94257 0.84296 -0.00944 -0.19470 0.15815 1.17437 0.81419 0.77653 0.44219 0.86500 0.87458 0.84340 0.13379 0.14380 0.20228 1.17435 0.81384 0.75236 0.47737 0.91447 0.88942 0.79654 -0.07149 -0.11507 0.21231 1.17448 0.81398 0.78494 0.25004 0.83865 0.85956 0.80446 0.06362 0.11879 0.13316 1.17435 0.81406 0.75160 0.54776 0.92086 0.92234 0.78214 0.04876 0.13255 0.22321 1.17424 0.81436 0.73390 0.70919 0.93770 0.81633 0.93857 0.18380 0.11486 0.20202 1.17433 0.81400 0.75119 0.59539 0.91510 0.94057 0.77598 0.15098 0.17713 0.21020 1.17435 0.81412 0.75153 0.56685 0.92086 0.92184 0.78690 0.09154 0.12032 0.23288 1.17451 0.81397 0.78070 0.31949 0.68599 0.96575 0.84018 0.01666 -0.11805 0.17462 0.51178 0.19909 0.51329 0.24038 0.50979 0.23024 0.50979 0.23016 0.51333 0.24069 0.50152 0.19195 0.50919 0.22513 0.51145 0.21029 0.51278 0.22659 0.51022 0.25509 0.50931 0.24075 0.50340 0.22035 0.50246 0.19113 0.50811 0.22422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F O O N N N 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 H -0.193397 -0.274067 -0.278365 -0.270791 -0.112838 -0.076814 -0.323230 -0.475100 -0.474932 0.156235 -0.104176 0.339149 -0.565757 0.344970 -0.270133 0.155886 0.158319 -0.317623 -0.624957 -0.504870 -0.381179 0.346192 0.289126 0.246333 0.259964 0.260045 0.245977 0.306527 0.265671 0.278258 0.260627 0.234684 0.249944 0.276248 0.306402 0.267670 0.00000 3.46303461e-01 1.03521836e+00 6.95112819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8802 2.6313 1.7668 3.2894 -139.3506 -120.1548 -129.5634 -7.7228 -7.6510 -1.8635 -9.6610 9.5348 0.1262 -7.7228 -7.6510 -1.8635 101.3753 16.5539 18.6269 -21.8264 53.9318 -3.9529 7.7007 3.9563 16.5942 15.4346 -8181.6615 -1793.9270 -451.8744 165.9678 157.6188 -147.1892 -108.1586 200.3694 -123.8936 -1613.3208 -1396.4937 -402.4155 -36.5767 5.2332 -29.6895 0 -1031.3434412 9.43E-9 8.595E-5 -7.182717,7.088872,0.093845,-5.7417177,-5.6883504,-1.3854449 C01 [X(C16H14F1N3O2)] 0.3463035 1.0352184 0.6951128 @ -0.000241196 0.000008289 0.000030533 0.000025895 0.000087877 0.000011199 0.000009986 -0.000009963 -0.000051057 -0.000000044 0.000043673 -0.000036942 -0.000026191 0.000066119 0.000022329 -0.000076650 -0.000185033 -0.000221128 0.000129877 -0.000210083 0.000070629 -0.000198093 0.000195811 0.000143101 0.000029819 0.000059764 0.000120255 -0.000009433 -0.000131455 -0.000114371 -0.000012265 0.000067539 0.000304606 0.000057558 -0.000026837 -0.000101564 0.000054506 0.000006941 -0.000063917 -0.000040042 0.000003456 0.000040179 -0.000033502 0.000085679 0.000094601 0.000060235 0.000008113 -0.000102896 0.000003272 0.000013344 0.000163189 0.000005231 -0.000001823 0.000003068 0.000055158 -0.000027508 -0.000043444 -0.000135447 0.000009188 0.000016363 -0.000065637 -0.000026567 -0.000005382 0.000405111 0.000022553 -0.000050251 0.000037460 0.000038683 -0.000001557 0.000029129 -0.000057855 -0.000018935 0.000048206 -0.000018094 -0.000077082 -0.000025276 -0.000008551 -0.000048087 0.000005364 0.000005630 -0.000096072 -0.000026118 -0.000015077 -0.000024502 -0.000015578 0.000008376 -0.000013688 -0.000028509 0.000014565 0.000007186 0.000009699 -0.000014911 0.000001140 -0.000035141 -0.000005863 -0.000010404 -0.000013907 0.000020846 0.000055350 -0.000003417 -0.000015228 -0.000009884 0.000028876 0.000010659 0.000000040 -0.000008936 -0.000022256 0.000007393 285.1885031999998 AuxInfo=1/0/N:19,8,9,21,18,20,13,15,7,22,16,14,12,11,10,17,1,6,5,4,2,3/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:36FO1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s2s7;s6s10;s4s11;s5s12;s4;s4s6;s14;s3s5s16;s14;s5;s16;s18;s1s20s21;s7;s8;s8;s9;s9;s13;s13;s15;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000129697 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.1885031999998 0 1 AuxInfo=1/0/N:19,8,9,21,18,20,13,15,7,22,16,14,12,11,10,17,1,6,5,4,2,3/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:36FO1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s2s7;s6s10;s4s11;s5s12;s4;s4s6;s14;s3s5s16;s14;s5;s16;s18;s1s20s21;s7;s8;s8;s9;s9;s13;s13;s15;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9966.inp" -scrdir="/scratch/" chk=000129697-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 000129697 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 19 16 16 14 14 14 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 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000392 0.000088 0.024449 0.007030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.419473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.8283027992 248 584 248 78 78 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1885031999998 AuxInfo=1/0/N:19,8,9,21,18,20,13,15,7,22,16,14,12,11,10,17,1,6,5,4,2,3/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:36FO1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s2s7;s6s10;s4s11;s5s12;s4;s4s6;s14;s3s5s16;s14;s5;s16;s18;s1s20s21;s7;s8;s8;s9;s9;s13;s13;s15;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.400787 0.000000 5.018340 6.265964 0.000000 5.629351 4.305745 4.242123 0.000000 6.058162 4.036159 2.330389 3.066381 0.000000 7.789338 3.698104 6.054457 2.270235 4.570664 0.000000 10.336821 2.423424 7.677714 4.731204 5.709203 2.943689 0.000000 11.633217 2.980365 8.487854 6.074757 6.546742 4.363672 1.554086 0.000000 11.597379 2.982053 8.942175 6.070865 6.828422 4.369484 1.554189 1.514450 0.000000 9.146879 1.279474 6.370193 3.681717 4.289965 2.548242 1.488171 2.600599 2.599021 0.000000 7.807682 2.398225 5.478783 2.238044 3.610244 1.416297 2.534976 3.871349 3.867807 1.479285 0.000000 6.572659 2.971921 4.310950 1.400146 2.453513 2.310391 3.875056 5.111023 5.102205 2.579243 1.405270 0.000000 6.410727 3.118616 3.689326 2.510903 1.484951 3.791246 4.801735 5.815630 5.809113 3.333544 2.672245 1.497108 0.000000 4.196323 5.481470 3.674673 1.434281 3.167394 3.655484 6.150064 7.471070 7.457088 5.026001 3.631240 2.517710 2.983635 0.000000 6.551403 4.586274 5.395934 1.409049 4.286222 1.337092 4.249863 5.654939 5.658396 3.616622 2.195600 2.258246 3.681267 2.551842 0.000000 3.714397 5.825202 2.410682 2.501720 2.505509 4.724129 6.911090 8.078282 8.193918 5.636053 4.403214 3.096286 2.916956 1.428859 3.768109 0.000000 4.880307 5.288211 1.273623 3.107187 1.385282 5.007898 6.687338 7.625343 7.930955 5.338145 4.376367 3.118058 2.515210 2.644712 4.367447 1.523843 0.000000 3.689125 6.620173 4.806737 2.442258 4.555939 4.302456 7.017498 8.439975 8.291480 6.041882 4.602375 3.686228 4.261472 1.418778 3.044284 2.471732 3.916605 0.000000 7.292832 4.063229 2.811467 4.339258 1.476114 5.421104 5.942462 6.444543 6.937693 4.595250 4.330690 3.506468 2.535270 4.597206 5.388214 3.871063 2.476603 6.000767 0.000000 2.412769 7.194266 2.809741 3.774337 3.664310 6.019381 8.312127 9.495921 9.582568 7.038915 5.791048 4.480606 4.182819 2.443153 4.941004 1.418492 2.472778 2.818306 4.900704 0.000000 2.416283 7.846006 5.024750 3.744063 5.282841 5.697722 8.396879 9.799764 9.660202 7.364067 5.943603 4.908295 5.209321 2.457712 4.422771 2.865827 4.379756 1.405911 6.708428 2.461300 0.000000 1.404262 8.059113 4.167864 4.225187 4.886000 6.396521 8.934903 10.237621 10.207017 7.759320 6.407398 5.191310 5.139702 2.792066 5.177761 2.439043 3.779002 2.408649 6.209885 1.398780 1.406621 0.000000 10.224705 3.351645 7.909902 4.611273 6.113490 2.492534 1.091638 2.282532 2.283144 2.191021 2.656673 4.061122 5.236187 6.042354 3.824362 6.962556 6.917595 6.754076 6.507454 8.331370 8.155930 8.823436 0.000000 12.285958 4.016723 9.142023 6.701157 7.344203 4.807359 2.264971 1.093195 2.260459 3.494239 4.582700 5.880471 6.704099 8.112605 6.106389 8.768500 8.338045 9.028542 7.225767 10.181667 10.401303 10.887579 2.559351 0.000000 11.632899 2.668716 8.117267 6.234613 6.175353 4.835026 2.251794 1.093537 2.236022 2.730558 4.082573 5.130466 5.581493 7.561296 6.035341 7.982155 7.338353 8.659121 5.851228 9.392831 9.967859 10.259821 3.145321 1.855035 0.000000 11.573123 2.671904 8.889521 6.228078 6.662070 4.843486 2.251888 2.236403 1.093583 2.727996 4.076817 5.115697 5.570092 7.538115 6.040447 8.175125 7.857188 8.417488 6.721892 9.537460 9.738962 10.208852 3.145935 3.152131 2.512312 0.000000 12.228250 4.018849 9.853913 6.695532 7.769876 4.817011 2.265771 2.261184 1.093240 3.492534 4.578003 5.867656 6.694519 8.090961 6.112439 8.950062 8.811515 8.790897 7.967370 10.319569 10.176336 10.838703 2.561255 2.585882 3.152209 1.854215 0.000000 7.460781 2.348968 4.439690 3.395454 2.114669 4.151358 4.425568 5.252128 5.219591 2.946575 2.813617 2.112244 1.100190 4.054240 4.363521 3.996968 3.397002 5.301252 2.546742 5.232179 6.281092 6.215571 5.066437 6.221178 4.896881 4.838762 6.174207 0.000000 5.878914 3.900444 3.985056 2.811064 2.132063 4.377338 5.560277 6.667132 6.463076 4.122938 3.394585 2.156395 1.107949 2.904303 4.081162 2.813471 2.792520 3.972526 3.299518 3.853648 4.766193 4.680963 5.954285 7.588757 6.487576 6.135327 7.281164 1.794440 0.000000 6.423893 5.651476 5.885284 2.195137 5.124137 2.160739 5.088271 6.476014 6.493037 4.628921 3.254255 3.295548 4.651810 2.881249 1.086784 4.163500 4.967264 2.931338 6.265297 5.131511 4.207975 5.128516 4.492178 6.804867 6.934484 6.960553 6.833167 5.407718 4.959112 0.000000 4.577792 6.696099 5.769001 2.643281 5.271580 3.982739 6.758634 8.246235 7.991494 5.964441 4.535033 3.905632 4.750196 2.175958 2.766135 3.457799 4.812522 1.094111 6.696046 3.912222 2.166761 3.405220 6.368507 8.778602 8.599059 8.190063 8.367182 5.700096 4.502110 2.452101 0.000000 7.724874 4.254887 3.486124 5.069162 2.133223 6.164411 6.409724 6.837011 7.211616 5.029871 4.947192 4.112992 2.869468 5.273948 6.186167 4.496189 3.172530 6.636082 1.105766 5.406675 7.279225 6.717172 7.093631 7.702211 6.160566 6.832461 8.264809 2.606659 3.408657 7.111664 7.342314 0.000000 8.095437 3.368227 3.644532 4.394220 2.125632 4.998208 5.129752 5.477222 6.107595 3.899223 3.879568 3.407924 2.774436 4.965839 5.211453 4.504939 3.231473 6.382276 1.104551 5.682929 7.258037 6.925216 5.742375 6.220038 4.838229 5.960078 7.152426 2.537917 3.750229 6.135269 6.941204 1.797017 0.000000 7.208980 5.064693 2.318789 4.890630 2.099134 6.080494 6.784628 7.232681 7.854838 5.504525 5.141275 4.293509 3.444540 4.959219 5.921191 4.034317 2.517003 6.328228 1.100236 4.872252 6.891162 6.237991 7.275832 7.924220 6.622549 7.709001 8.878063 3.618022 4.132985 6.684879 7.112476 1.796785 1.806529 0.000000 2.656149 7.702132 2.493007 4.663451 3.866333 6.882134 9.009036 10.093847 10.259549 7.682078 6.532739 5.192483 4.657163 3.433181 5.874705 2.170239 2.612258 3.910783 4.870979 1.093284 3.449887 2.174676 9.107404 10.795725 9.886864 10.165655 11.059375 5.621738 4.359831 6.112703 5.004844 5.286555 5.775762 4.658221 0.000000 2.648318 8.752596 6.078524 4.628818 6.364632 6.395050 9.154798 10.603594 10.390473 8.206607 6.776920 5.837289 6.215019 3.457145 5.111160 3.958810 5.471150 2.187779 7.797430 3.445178 1.093207 2.175712 8.834982 11.173091 10.843412 10.495286 10.826252 7.266633 5.719284 4.730826 2.521297 8.354731 8.332574 7.982365 4.343726 0.000000 C16H14FN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1885031999998 AuxInfo=1/0/N:19,8,9,21,18,20,13,15,7,22,16,14,12,11,10,17,1,6,5,4,2,3/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:36FO1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s2s7;s6s10;s4s11;s5s12;s4;s4s6;s14;s3s5s16;s14;s5;s16;s18;s1s20s21;s7;s8;s8;s9;s9;s13;s13;s15;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6277327 0.1545010 0.1303672 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= 12880 NPrTT= 66934 LenC2= 11102 LenP2D= 35752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.98337239985 -1029.88659142488 1.096780974976 -1030.81426090895 -0.927669484069 -1031.27040345634 -0.456142547393 -1031.27954953028 -0.009146073936 -1031.33928977437 -0.059740244095 -1031.34236282956 -0.003073055191 -1031.34319450449 -0.000831674931 -1031.34332179171 -0.000127287216 -1031.34335672684 -0.000034935129 -1031.34335908511 -0.000002358274 -1031.34341122900 -0.000052143886 -1031.34341428050 -0.000003051499 -1031.34341321255 0.000001067952 -1031.34341456420 -0.000001351658 -1031.34341462558 -0.000000061380 -1031.34341462991 -0.000000004322 -1031.34341463035 -0.000000000442 -1031.34341463048 -0.000000000132 -1031.34341463045 0.000000000033 -1031.34341463 20 1.026555852667e+03 -5.859198031074e+03 2.075470460978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.46D+02 1.28D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.90D+02 2.66D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.72D-01 1.06D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.84D-04 2.27D-03. 93 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.58D-07 3.20D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.17D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.03D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.535 -8.652 194.733 -0.085 4.872 114.831 538.418 -5.986 395.870 -11.006 19.656 213.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4598.700S Wed Jul 5 07:37:40 2017 -24.29274 -18.75028 -18.74415 -14.09727 -14.05365 -14.01707 -10.01780 -10.01554 -9.99552 -9.99271 -9.98038 -9.97285 -9.96519 -9.96265 -9.95245 -9.94962 -9.94777 -9.94265 -9.93184 -9.91405 -9.91013 -9.90995 -1.12253 -0.97586 -0.95936 -0.94298 -0.87534 -0.85827 -0.81314 -0.78686 -0.74315 -0.73295 -0.71115 -0.67565 -0.65832 -0.63244 -0.61187 -0.59776 -0.56467 -0.54878 -0.54225 -0.53824 -0.50949 -0.49509 -0.48173 -0.47182 -0.46450 -0.45899 -0.44305 -0.43590 -0.43141 -0.42008 -0.41672 -0.41460 -0.41193 -0.39296 -0.38668 -0.38321 -0.37813 -0.36991 -0.36656 -0.35807 -0.35245 -0.34719 -0.33723 -0.33532 -0.32925 -0.32285 -0.28859 -0.27395 -0.26932 -0.25614 -0.24915 -0.24177 -0.23065 -0.22087 -0.21634 -0.20745 -0.09919 -0.09291 -0.07497 -0.03627 -0.01822 0.02700 0.03203 0.05959 0.07385 0.07797 0.08156 0.09023 0.09361 0.09621 0.09961 0.11036 0.11278 0.11756 0.12344 0.12717 0.12891 0.13410 0.13744 0.14057 0.15075 0.15928 0.16081 0.17872 0.19065 0.19350 0.20299 0.20793 0.20999 0.21374 0.21776 0.22147 0.22630 0.24276 0.25378 0.25798 0.26223 0.26517 0.27022 0.27543 0.27940 0.28033 0.28515 0.28598 0.29345 0.30322 0.30470 0.30790 0.31626 0.31937 0.32607 0.33221 0.33969 0.34635 0.34870 0.35134 0.36407 0.36902 0.37210 0.37826 0.38237 0.39400 0.40147 0.40892 0.41287 0.41831 0.42639 0.42697 0.43860 0.44716 0.44743 0.45722 0.46625 0.47158 0.48203 0.49662 0.50367 0.51302 0.51625 0.52481 0.54374 0.54579 0.55870 0.56694 0.59195 0.60312 0.61056 0.63559 0.64931 0.65470 0.67641 0.68854 0.69971 0.71640 0.72437 0.76724 0.77341 0.78155 0.80394 0.81068 0.83735 0.84692 0.86158 0.86418 0.87935 0.88921 0.89166 0.90885 0.91658 0.92398 0.92663 0.93923 0.95861 0.97184 0.98597 0.99118 1.01023 1.03424 1.04660 1.05897 1.07891 1.10248 1.11344 1.11676 1.12750 1.13491 1.14874 1.16446 1.17147 1.17847 1.19203 1.19877 1.23132 1.24402 1.28390 1.34207 1.37713 1.40921 1.43736 1.46151 1.49681 1.69060 1.69624 1.92617 22.23872 22.36889 22.45199 22.46962 22.51622 22.53432 22.54005 22.56488 22.57677 22.60676 22.61135 22.63618 22.65138 22.65678 22.73340 22.74253 31.46926 31.48904 31.54435 41.55520 41.55608 52.97495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F O O N N N 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 H -0.193397 -0.274062 -0.278309 -0.270853 -0.112706 -0.076783 -0.323141 -0.475065 -0.475023 0.156230 -0.104146 0.339208 -0.565710 0.345026 -0.270111 0.155874 0.158043 -0.317568 -0.624858 -0.504926 -0.381152 0.346153 0.289092 0.246299 0.259955 0.260057 0.245988 0.306530 0.265626 0.278248 0.260640 0.234669 0.249907 0.276195 0.306409 0.267661 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 F O O N N N C C C C C C C C C C C C C C C C -0.193397 -0.274062 -0.278309 -0.270853 -0.112706 -0.076783 -0.034049 0.031189 0.031022 0.156230 -0.104146 0.339208 0.006446 0.345026 0.008137 0.155874 0.158043 -0.056928 0.135912 -0.198517 -0.113491 0.346153 0.00000 -2.98063461e-01 -1.13054180e+00 5.54584953e-01 3.13535211e+02 -8.65169104e+00 1.94732774e+02 -8.52386421e-02 4.87184295e+00 1.14830621e+02 -6.7117 -3.0406 -0.0005 -0.0002 0.0006 5.5873 27.3527 47.2020 58.9621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2516 47.1834 58.9296 63.5357 82.9625 97.0913 110.7962 118.9770 155.3421 183.3790 207.4966 221.9682 224.9525 259.4042 272.2378 286.3978 301.1659 355.3960 365.1081 391.3430 400.8326 410.3525 432.1703 464.5185 511.8899 526.6439 587.7780 610.0437 640.2604 654.6906 657.4846 686.6047 704.1466 714.7526 737.8075 757.2331 771.0727 788.7000 797.2721 804.0373 824.4180 835.0999 854.9980 889.9581 902.8028 909.6293 944.5691 948.5409 965.9482 996.6657 1042.2076 1064.7650 1072.7643 1079.5752 1085.6364 1109.2512 1121.7218 1128.9799 1145.7827 1161.6156 1181.4673 1191.3039 1196.9908 1219.2316 1236.7701 1246.1224 1266.5185 1270.4268 1319.2202 1328.3053 1367.7214 1378.7490 1391.1612 1403.4949 1412.7222 1421.8951 1423.1630 1443.1272 1451.4754 1467.7124 1477.8867 1483.8594 1488.8425 1551.9194 1564.2770 1569.0028 1589.8153 1619.0705 2983.6530 2985.5424 3068.3002 3099.8581 3100.8862 3106.6933 3125.8415 3156.9843 3173.7471 3180.7775 3184.2326 3206.3962 3225.3598 3240.6772 5.1868 5.5396 4.4510 4.6391 3.8932 4.5345 5.3683 1.0891 4.4058 7.2828 6.3967 5.7634 4.2336 4.1727 4.4715 3.5689 5.8636 4.0249 6.1336 6.1060 5.2607 4.3204 5.0486 5.6448 4.3504 5.2075 3.9705 6.3805 7.2350 4.1432 6.8083 5.2138 2.9046 5.8399 4.9188 4.4771 3.5242 2.0681 1.2659 1.8799 1.4916 6.0759 5.0751 1.5337 1.6345 3.3697 3.7637 1.3520 2.3838 4.5000 1.2963 1.9658 1.8226 1.2968 1.7871 1.0975 1.3073 2.0188 1.7058 2.7982 1.3899 2.5179 2.2198 2.7474 3.3015 2.1750 2.1326 1.4619 2.2499 2.0525 6.3609 2.9753 4.1375 2.9225 2.7824 1.4251 1.0887 1.6015 2.8510 1.1206 1.1552 3.0976 1.1386 7.2006 9.3794 6.6174 8.1981 7.1633 1.0554 1.0471 1.1016 1.0497 1.0958 1.0612 1.0993 1.0896 1.0918 1.0926 1.0970 1.1183 1.1158 1.0987 0.0023 0.0073 0.0091 0.0110 0.0158 0.0252 0.0388 0.0091 0.0626 0.1443 0.1623 0.1673 0.1262 0.1654 0.1953 0.1725 0.3133 0.2995 0.4817 0.5510 0.4980 0.4286 0.5556 0.7176 0.6716 0.8510 0.8082 1.3990 1.7475 1.0463 1.7340 1.4482 0.8485 1.7578 1.5776 1.5126 1.2345 0.7580 0.4741 0.7160 0.5973 2.4965 2.1859 0.7157 0.7849 1.6427 1.9785 0.7167 1.3104 2.6337 0.8296 1.3131 1.2358 0.8905 1.2410 0.7957 0.9691 1.5161 1.3194 2.2246 1.1431 2.1054 1.8739 2.4063 2.9754 1.9899 2.0155 1.3902 2.3070 2.1337 7.0107 3.3323 4.7178 3.3918 3.2718 1.6976 1.2992 1.9651 3.5389 1.4222 1.4865 4.0185 1.4870 10.2178 13.5224 9.5982 12.2083 11.0635 5.5355 5.4988 6.1103 5.9428 6.2081 6.0344 6.3288 6.3984 6.4797 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