Gaussian 09 GINC-KIMIK2029 CBGUSER 000234207 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23796.inp" -scrdir="/scratch/" chk=000234207.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234207 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 13 13 14 15 15 15 17 17 17 18 18 18 16 17 12 16 6 12 22 7 8 7 9 13 10 12 11 21 16 19 20 14 15 14 23 24 25 26 27 18 28 29 30 31 32 1.3766 1.4638 1.2134 1.2053 1.4076 1.4236 1.0233 1.4056 1.3031 1.424 1.4126 1.4184 1.4987 1.5039 1.3913 1.0873 1.5091 1.1196 1.1176 1.4205 1.4918 1.3807 1.0934 1.0889 1.1012 1.0983 1.1008 1.5139 1.1046 1.1053 1.0961 1.0976 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 12 7 4 4 7 5 5 6 5 5 10 6 6 11 8 8 8 16 16 19 9 9 14 2 2 4 7 7 14 11 11 13 11 11 11 25 25 26 1 1 3 1 1 1 18 18 28 17 17 17 30 30 31 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 12 22 22 8 7 9 9 6 13 13 10 12 12 11 21 21 16 19 20 19 20 20 14 15 15 4 8 8 14 23 23 13 24 24 25 26 27 26 27 27 3 10 10 18 28 29 28 29 29 30 31 32 31 32 32 118.0091 122.1634 119.5806 118.2482 119.1188 118.0258 121.4831 120.4889 122.0746 118.9164 119.0024 120.2498 124.3155 115.433 119.3993 120.0246 120.576 111.3404 110.6052 110.8923 108.6976 109.752 105.3624 120.2686 120.7146 119.0168 118.702 127.0187 114.2597 120.0555 118.5333 121.411 120.7846 119.1288 120.0863 111.1682 113.1906 111.3663 106.9018 106.9261 106.9465 122.6475 107.3577 129.9944 109.8935 108.4393 100.6894 112.7205 113.3676 110.9734 111.5279 111.6281 111.1697 107.815 107.4232 107.0504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 12 12 22 22 6 6 22 22 8 8 7 7 4 4 9 9 4 4 7 7 5 5 6 6 5 5 5 12 12 12 5 5 10 10 6 6 21 21 8 8 19 19 20 20 9 9 15 15 9 9 9 14 14 14 7 7 23 23 1 1 1 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 17 17 17 6 6 6 6 12 12 12 12 7 7 8 8 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 18 28 29 7 9 7 9 2 8 2 8 6 13 10 12 5 13 5 13 11 21 11 21 14 23 14 23 16 19 20 16 19 20 2 4 2 4 14 15 14 15 1 3 1 3 1 3 13 24 13 24 25 26 27 25 26 27 11 24 11 24 30 31 32 30 31 32 30 31 32 -2.4188 177.3872 -76.569 47.0473 163.5927 -0.7188 179.83 -179.6813 0.8675 177.4668 -1.0359 -3.5575 177.9398 -0.7461 -179.8027 178.2411 -1.2625 1.7303 -179.2139 -178.8128 0.243 179.2426 -0.8896 -0.1952 179.6726 179.0314 -0.8146 -0.0545 -179.9006 -87.0916 151.9385 35.4215 92.4544 -28.5155 -145.0324 -176.226 2.1291 4.2487 -177.3961 -0.0392 179.9029 -179.9062 0.0358 163.4068 -16.8065 -74.5128 105.2739 40.2393 -139.974 0.2294 -179.9834 -179.7137 0.0736 -118.782 1.5539 122.0916 61.1607 -178.5033 -57.9657 -0.1793 -179.9645 179.6622 -0.123 -171.6614 -50.984 68.4747 67.2612 -172.0614 -52.6027 -59.8698 60.8076 -179.7337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7977 LenP2D= 25932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00453 0.00715 0.00744 0.00875 0.01142 0.01486 0.01546 0.01630 0.01735 0.01763 0.01807 0.01960 0.02036 0.02038 0.02082 0.02104 0.02164 0.02434 0.03870 0.04224 0.05132 0.05223 0.05582 0.05688 0.05786 0.06322 0.07157 0.07314 0.09373 0.11736 0.13350 0.13754 0.15569 0.15863 0.15927 0.16000 0.16000 0.16001 0.16003 0.16010 0.16026 0.16113 0.19782 0.22368 0.22452 0.23165 0.23412 0.23728 0.24576 0.24845 0.24937 0.25007 0.25024 0.25255 0.25753 0.27780 0.30158 0.30813 0.31519 0.31698 0.32045 0.32660 0.33127 0.33188 0.33470 0.33551 0.33585 0.33750 0.33904 0.34065 0.34365 0.34435 0.34979 0.35291 0.36335 0.38488 0.40435 0.40613 0.42006 0.42386 0.43331 0.43840 0.44330 0.46181 0.47661 0.50058 0.63785 0.82455 0.98796 RFO step: Lambda=-1.56999360D-07. 1 2 3 0.00279396 0.00000290 0.00000000 0.00000160 0.00000041 0.00000041 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 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 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 2.63403 2.83049 2.39697 2.36332 2.64320 2.66126 1.93793 2.65522 2.50613 2.70851 2.67873 2.68351 2.84855 2.82193 2.66397 2.07341 2.88921 2.08612 2.08622 2.70190 2.86698 2.64836 2.06757 2.07068 2.09047 2.08443 2.09007 2.89319 2.08693 2.08204 2.09018 2.08514 2.08373 2.03027 2.16913 2.09402 2.02003 2.07828 2.04203 2.13593 2.10521 2.12618 2.08748 2.06949 2.09036 2.16484 2.02799 2.09942 2.09073 2.09304 1.95193 1.94249 1.89875 1.87959 1.89696 1.89278 2.07728 2.11070 2.09521 2.12533 2.17223 1.98559 2.10397 2.05288 2.12633 2.11100 2.07919 2.09299 1.93710 1.95324 1.93835 1.88175 1.86698 1.88296 2.16433 1.91485 2.20349 1.92485 1.89476 1.80803 1.94496 1.96009 1.92555 1.91489 1.93538 1.93248 1.89187 1.89141 1.89677 -0.05600 3.11813 -1.50070 0.63479 2.68153 -0.00520 3.14144 3.13736 0.00082 3.11752 -0.01463 -0.02501 3.12603 -0.00773 -3.14018 3.12602 -0.01500 0.01768 -3.13296 -3.12886 0.00368 3.13391 -0.00744 -0.00245 3.13938 3.13081 -0.00658 -0.00194 -3.13932 -1.97476 2.20522 0.12074 1.16630 -0.93690 -3.02138 -3.10620 0.02566 0.03595 -3.11538 -0.00053 3.13915 3.14082 -0.00268 -2.81843 0.35661 -0.67894 2.49610 1.36822 -1.73993 0.00228 3.14130 -3.13741 0.00160 -2.07826 0.02486 2.13040 1.06140 -3.11866 -1.01313 -0.00102 -3.14002 3.13618 -0.00281 -3.07685 -0.98755 1.11943 1.10065 -3.09323 -0.98626 -1.06990 1.01940 3.12638 -0.00013 -0.00005 0.00007 -0.00010 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00007 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00021 0.00001 0.00005 -0.00010 0.00008 -0.00010 -0.00002 0.00000 0.00002 0.00003 -0.00006 -0.00001 0.00004 -0.00012 -0.00004 -0.00004 0.00002 0.00004 0.00001 -0.00008 -0.00006 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00014 -0.00012 0.00005 0.00007 -0.00004 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00004 0.00001 -0.00007 0.00005 -0.00004 0.00003 0.00000 -0.00008 -0.00004 -0.00007 0.00001 0.00014 0.00005 0.00004 -0.00005 0.00001 -0.00015 -0.00004 0.00020 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00003 -0.00006 0.00014 -0.00007 -0.00003 -0.00004 -0.00029 0.00012 0.00004 0.00017 0.00015 0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00043 -0.00059 -0.00070 -0.00060 -0.00057 0.00000 -0.00010 0.00002 -0.00007 0.00009 0.00014 0.00007 0.00012 -0.00003 -0.00020 -0.00055 0.00019 -0.00006 0.00010 0.00003 0.00019 -0.00002 -0.00003 -0.00012 -0.00013 0.00003 0.00003 -0.00013 -0.00014 -0.00045 -0.00039 -0.00038 -0.00114 -0.00107 -0.00106 -0.00019 -0.00024 0.00053 0.00047 -0.00002 -0.00004 -0.00001 -0.00003 0.00202 0.00186 0.00193 0.00177 0.00207 0.00190 0.00008 0.00004 0.00010 0.00006 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00037 -0.00029 -0.00037 -0.00038 -0.00030 -0.00038 -0.00072 -0.00065 -0.00073 -0.00026 -0.00013 0.00013 -0.00002 0.00012 -0.00006 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00015 0.00004 -0.00002 -0.00009 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00008 0.00007 -0.00002 0.00001 0.00005 0.00024 0.00000 0.00000 -0.00001 0.00002 -0.00007 0.00003 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00014 -0.00051 0.00026 0.00029 0.00010 0.00000 0.00001 -0.00001 0.00005 -0.00010 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00006 0.00001 -0.00003 -0.00003 -0.00004 0.00015 0.00006 -0.00022 -0.00051 -0.00002 0.00046 0.00003 -0.00001 0.00007 -0.00012 -0.00004 0.00023 0.00006 0.00007 -0.00019 0.00057 0.00090 -0.00041 -0.00071 -0.00041 -0.00003 0.00011 0.00011 0.00025 0.00031 0.00038 0.00017 0.00024 0.00018 0.00018 -0.00018 0.00022 -0.00028 -0.00028 -0.00041 -0.00041 0.00013 0.00005 0.00028 0.00020 0.00027 0.00022 0.00027 0.00022 -0.00119 -0.00145 -0.00116 -0.00155 -0.00181 -0.00152 -0.00041 -0.00048 -0.00003 -0.00010 0.00000 -0.00004 0.00009 0.00004 0.00192 0.00225 0.00194 0.00226 0.00235 0.00268 -0.00015 -0.00004 -0.00010 0.00000 -0.00018 -0.00017 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0.00036 0.00015 -0.00002 -0.00072 0.00041 -0.00034 -0.00017 -0.00039 -0.00022 0.00011 0.00002 0.00016 0.00007 0.00030 0.00025 0.00014 0.00009 -0.00164 -0.00184 -0.00154 -0.00269 -0.00288 -0.00258 -0.00060 -0.00072 0.00049 0.00037 -0.00001 -0.00009 0.00008 0.00001 0.00394 0.00410 0.00387 0.00403 0.00442 0.00458 -0.00007 0.00000 0.00000 0.00007 -0.00018 -0.00019 -0.00019 -0.00026 -0.00026 -0.00027 0.00000 -0.00006 0.00006 -0.00001 0.00039 0.00043 0.00024 0.00074 0.00078 0.00058 0.00028 0.00032 0.00012 2.63356 2.83037 2.39715 2.36321 2.64340 2.66111 1.93790 2.65519 2.50616 2.70854 2.67865 2.68351 2.84862 2.82166 2.66397 2.07335 2.88914 2.08615 2.08625 2.70180 2.86690 2.64831 2.06756 2.07065 2.09044 2.08441 2.09005 2.89304 2.08685 2.08208 2.09013 2.08512 2.08375 2.03064 2.16902 2.09408 2.02009 2.07826 2.04193 2.13597 2.10527 2.12627 2.08746 2.06943 2.09036 2.16476 2.02807 2.09936 2.09080 2.09302 1.95187 1.94231 1.89817 1.87987 1.89739 1.89292 2.07732 2.11065 2.09521 2.12523 2.17208 1.98583 2.10399 2.05291 2.12628 2.11100 2.07920 2.09299 1.93712 1.95333 1.93839 1.88169 1.86696 1.88289 2.16442 1.91505 2.20319 1.92431 1.89470 1.80820 1.94511 1.96012 1.92579 1.91492 1.93536 1.93268 1.89190 1.89142 1.89652 -0.05585 3.11844 -1.50182 0.63349 2.68055 -0.00524 3.14145 3.13749 0.00100 3.11792 -0.01411 -0.02477 3.12638 -0.00758 -3.14020 3.12530 -0.01459 0.01734 -3.13314 -3.12925 0.00345 3.13402 -0.00742 -0.00229 3.13944 3.13111 -0.00633 -0.00180 -3.13923 -1.97640 2.20339 0.11920 1.16361 -0.93978 -3.02397 -3.10680 0.02494 0.03644 -3.11500 -0.00055 3.13906 3.14090 -0.00268 -2.81448 0.36071 -0.67507 2.50013 1.37264 -1.73535 0.00222 3.14130 -3.13741 0.00167 -2.07845 0.02467 2.13020 1.06114 -3.11892 -1.01339 -0.00102 -3.14008 3.13624 -0.00282 -3.07645 -0.98712 1.11966 1.10139 -3.09246 -0.98568 -1.06962 1.01972 3.12650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000021 0.009099 0.002794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.036037e-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 1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 13 13 14 15 15 15 17 17 17 18 18 18 16 17 12 16 6 12 22 7 8 7 9 13 10 12 11 21 16 19 20 14 15 14 23 24 25 26 27 18 28 29 30 31 32 1.3939 1.4978 1.2684 1.2506 1.3987 1.4083 1.0255 1.4051 1.3262 1.4333 1.4175 1.4201 1.5074 1.4933 1.4097 1.0972 1.5289 1.1039 1.104 1.4298 1.5171 1.4015 1.0941 1.0958 1.1062 1.103 1.106 1.531 1.1044 1.1018 1.1061 1.1034 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 12 7 4 4 7 5 5 6 5 5 10 6 6 11 8 8 8 16 16 19 9 9 14 2 2 4 7 7 14 11 11 13 11 11 11 25 25 26 1 1 3 1 1 1 18 18 28 17 17 17 30 30 31 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 12 22 22 8 7 9 9 6 13 13 10 12 12 11 21 21 16 19 20 19 20 20 14 15 15 4 8 8 14 23 23 13 24 24 25 26 27 26 27 27 3 10 10 18 28 29 28 29 29 30 31 32 31 32 32 116.3258 124.2821 119.9787 115.7392 119.0766 117.0 122.3799 120.6195 121.8211 119.6038 118.573 119.7686 124.036 116.1953 120.288 119.7899 119.9221 111.8371 111.2965 108.7901 107.6927 108.688 108.4484 119.0192 120.934 120.0467 121.7724 124.4594 113.7659 120.5486 117.6212 121.8298 120.9512 119.129 119.9196 110.9876 111.9127 111.0595 107.8163 106.9699 107.8856 124.007 109.7128 126.2508 110.286 108.562 103.5925 111.4377 112.3049 110.3261 109.7153 110.8892 110.7229 108.3959 108.3699 108.6768 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 16 16 16 12 12 22 22 6 6 22 22 8 8 7 7 4 4 9 9 4 4 7 7 5 5 6 6 5 5 5 12 12 12 5 5 10 10 6 6 21 21 8 8 19 19 20 20 9 9 15 15 9 9 9 14 14 14 7 7 23 23 1 1 1 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 16 16 17 17 17 6 6 6 6 12 12 12 12 7 7 8 8 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 18 18 18 18 3 10 18 28 29 7 9 7 9 2 8 2 8 6 13 10 12 5 13 5 13 11 21 11 21 14 23 14 23 16 19 20 16 19 20 2 4 2 4 14 15 14 15 1 3 1 3 1 3 13 24 13 24 25 26 27 25 26 27 11 24 11 24 30 31 32 30 31 32 30 31 -3.2083 178.6559 -85.984 36.371 153.6404 -0.2982 179.9911 179.7576 0.0468 178.6209 -0.8382 -1.4327 179.1082 -0.4432 -179.9192 179.1077 -0.8594 1.0133 -179.5055 -179.2706 0.2107 179.56 -0.4263 -0.1405 179.8731 179.382 -0.3769 -0.1111 -179.8699 -113.1454 126.35 6.9179 66.8242 -53.6804 -173.1125 -177.972 1.4703 2.0598 -178.4979 -0.0306 179.8599 179.9558 -0.1537 -161.484 20.4323 -38.9006 143.0157 78.393 -99.6907 0.1309 179.9832 -179.7606 0.0918 -119.0756 1.4243 122.0627 60.8137 -178.6863 -58.0479 -0.0585 -179.9098 179.69 -0.1612 -176.2903 -56.5822 64.1385 63.0628 -177.2291 -56.5084 -61.3006 58.4075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698444 0.000000 2.266693 3.754482 0.000000 5.852179 2.271164 4.460426 0.000000 4.288947 3.604627 3.511963 2.832503 0.000000 6.307179 3.560950 4.907834 1.407628 2.475708 0.000000 5.616730 4.046882 4.486797 2.427531 1.405560 1.424012 0.000000 3.642470 2.435410 2.887431 2.459240 1.303137 2.796752 2.335893 0.000000 7.681461 4.731306 6.158131 2.460425 3.759594 1.412589 2.462603 4.207998 0.000000 2.326377 2.904869 2.463329 3.806883 2.431435 4.293961 3.725686 1.498670 5.705550 0.000000 8.353545 5.959964 6.899674 3.719270 4.223316 2.420880 2.818114 5.003422 1.391300 6.472846 0.000000 4.588637 1.213356 3.479246 1.423650 2.483852 2.478258 2.835101 1.503896 3.773037 2.538418 4.899049 0.000000 6.547794 5.464951 5.498776 3.722298 2.432150 2.449117 1.418377 3.618396 2.828514 4.862666 2.435530 4.253457 0.000000 7.847506 6.260698 6.608651 4.207746 3.696393 2.800756 2.424806 4.759603 2.438446 6.110761 1.420527 5.086449 1.380681 0.000000 9.822622 7.237160 8.285932 4.966576 5.714343 3.797315 4.309488 6.474034 2.506243 7.952436 1.491769 6.251545 3.785538 2.509795 0.000000 1.376626 3.598863 1.205254 4.547704 3.224248 5.018839 4.450356 2.483835 6.377946 1.509095 7.111789 3.352591 5.492147 6.724203 8.565199 0.000000 1.463772 5.784570 2.728805 6.945506 5.472136 7.392351 6.723199 4.896979 8.713156 3.712844 9.355933 5.742601 7.577610 8.839843 10.788325 2.435227 0.000000 2.437744 5.754448 3.150408 7.233283 6.314038 7.912019 7.487078 5.503191 9.213916 4.356176 10.019640 5.997954 8.497832 9.690701 11.420265 3.097192 1.513895 0.000000 2.701734 2.527678 3.078412 4.020793 3.308413 4.789261 4.473011 2.163428 6.184470 1.119571 7.097768 2.624060 5.710264 6.888225 8.546840 2.148033 4.053438 4.384101 0.000000 2.449734 3.876639 3.244901 4.574930 2.638765 4.840128 4.017958 2.165531 6.222646 1.117567 6.821643 3.424319 4.938664 6.265248 8.310624 2.160148 3.886514 4.788993 1.779140 0.000000 8.333963 4.875352 6.717059 2.704258 4.642430 2.171335 3.446771 4.872310 1.087305 6.343164 2.158003 4.124581 3.915815 3.428750 2.728406 6.997769 9.341893 9.695858 6.684136 6.963637 0.000000 6.617974 2.496727 5.141653 1.023253 3.855612 2.109627 3.357850 3.397429 2.669145 4.635669 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0.90318 0.77693 -0.12653 -0.21754 0.11833 1.17447 0.81398 0.79185 0.21670 0.82533 0.90980 0.78621 0.13412 0.13436 0.16464 1.17438 0.81398 0.75647 0.55382 0.91870 0.91763 0.78441 0.03042 0.18472 0.20803 1.17433 0.81406 0.74950 0.53904 0.92323 0.90773 0.80908 0.13473 0.11550 0.19787 1.17415 0.81430 0.72403 0.72977 0.88739 0.93952 0.92585 0.15097 0.25492 0.22141 1.17457 0.81396 0.80885 0.20064 0.81843 0.75957 0.89421 0.04649 0.14042 0.06330 1.17442 0.81422 0.75283 0.58906 0.80642 0.89872 0.88373 0.09470 0.11624 0.13186 1.17419 0.81440 0.72792 0.66947 0.91928 0.89273 0.92417 0.19777 0.15885 0.20464 0.49472 0.22333 0.49662 0.23285 0.51818 0.23542 0.48793 0.18250 0.51248 0.22428 0.51805 0.23935 0.50866 0.25297 0.51348 0.25863 0.50906 0.25446 0.51170 0.26266 0.51533 0.26531 0.51104 0.26868 0.51049 0.25989 0.50854 0.23197 3.2092 0.7146 0.1779 3.2926 -75.4585 -104.4013 -107.3115 -7.7357 4.5351 -2.3795 20.2652 -8.6775 -11.5877 -7.7357 4.5351 -2.3795 13.9176 13.4096 12.7846 35.4359 28.7788 33.4457 11.2049 -9.9698 11.9277 -12.4766 -6111.6710 -980.8728 -434.7868 5.6801 -95.7138 23.4357 -4.5158 -74.1296 30.8398 -1243.2476 -1280.8649 -224.7477 3.6553 -21.5109 32.6057 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.935249 0.000000 2.335988 3.385679 0.000000 5.588756 2.339501 4.303759 0.000000 4.701146 3.649767 3.675897 2.809713 0.000000 6.356774 3.632207 4.911611 1.398721 2.480374 0.000000 5.948252 4.113109 4.617944 2.414746 1.405080 1.433282 0.000000 3.703250 2.445879 2.886891 2.430680 1.326187 2.805935 2.354605 0.000000 7.743748 4.806997 6.173322 2.467670 3.770093 1.417521 2.476549 4.222600 0.000000 2.391252 2.893035 2.482518 3.795837 2.452768 4.312647 3.746568 1.507389 5.729580 0.000000 8.643349 6.061445 7.030825 3.746097 4.263497 2.452006 2.858573 5.053042 1.409714 6.530040 0.000000 4.235424 1.268420 3.283766 1.408279 2.491111 2.481674 2.844924 1.493302 3.779155 2.547447 4.933669 0.000000 7.091783 5.532981 5.723331 3.710169 2.441749 2.453111 1.420051 3.646697 2.834588 4.893936 2.463629 4.264888 0.000000 8.340405 6.350184 6.821000 4.216069 3.726507 2.818351 2.450237 4.804463 2.446857 6.161088 1.429783 5.113083 1.401453 0.000000 10.114749 7.354072 8.429371 5.014764 5.780347 3.848866 4.375569 6.544939 2.547126 8.032169 1.517143 6.302999 3.846465 2.553087 0.000000 1.393869 3.135555 1.250618 4.392226 3.478709 5.060809 4.653090 2.514815 6.432526 1.528905 7.303687 3.129624 5.808851 7.019151 8.767757 0.000000 1.497831 4.841694 2.775268 6.575585 5.927595 7.404674 7.092762 4.945304 8.734571 3.789707 9.667742 5.290912 8.226677 9.424933 11.095916 2.457259 0.000000 2.485484 4.599731 3.366509 6.587631 6.585176 7.627675 7.599212 5.436736 8.884760 4.500173 9.971649 5.358374 8.856665 9.943578 11.330655 3.221366 1.531012 0.000000 2.475904 2.790348 3.255488 4.121679 3.221034 4.820964 4.419656 2.167860 6.219306 1.103925 7.109966 2.795160 5.614252 6.834648 8.587514 2.140580 3.930375 4.451384 0.000000 2.792658 3.968964 3.056399 4.564427 2.527131 4.804977 3.930150 2.136126 6.189241 1.103981 6.788197 3.468392 4.829654 6.190735 8.305311 2.153595 4.181744 5.167791 1.791298 0.000000 8.243052 4.946123 6.666276 2.721357 4.657822 2.181429 3.468058 4.884670 1.097202 6.365992 2.175832 4.128423 3.931781 3.445459 2.759250 6.970307 9.157256 9.129854 6.760630 6.954815 0.000000 6.178850 2.526370 4.906969 1.025510 3.834801 2.107503 3.354377 3.357813 2.688069 4.607982 4.087140 2.071058 4.550842 4.834771 5.138766 5.061337 7.052429 6.849468 4.808854 5.466554 2.508654 0.000000 7.102718 6.126370 5.888393 4.569800 2.633534 3.433859 2.157378 3.954847 3.928422 4.953949 3.465860 4.876642 1.094110 2.185980 4.737519 5.895726 8.257193 9.057801 5.722048 4.644881 5.025560 5.483306 0.000000 9.233910 7.428503 7.718609 5.311798 4.606838 3.914086 3.442111 5.772807 3.435470 7.059487 2.184084 6.182452 2.167180 1.095756 2.746002 7.925776 10.315987 10.911070 7.758222 6.972313 4.346258 5.917083 2.525111 0.000000 10.538374 8.000395 8.705310 5.679887 6.250809 4.486601 4.875603 7.083301 3.271377 8.540736 2.174325 6.926961 4.197725 2.874857 1.106228 9.161352 11.438997 11.720987 9.197871 8.764174 3.517197 5.838124 4.976003 2.810169 0.000000 10.381263 7.313573 8.685272 5.016346 6.291290 4.074534 4.905490 6.872968 2.660096 8.379819 2.183451 6.390600 4.645642 3.479337 1.103035 9.052207 11.312520 11.399693 8.863332 8.780470 2.408516 4.916255 5.622667 3.819831 1.785248 0.000000 10.752343 8.013035 9.202949 5.698060 6.258982 4.500938 4.879502 7.098753 3.289093 8.561893 2.175070 6.943023 4.188069 2.857349 1.106019 9.434556 11.819818 12.104215 9.060081 8.758404 3.544668 5.860341 4.961779 2.776650 1.777984 1.785866 0.000000 2.125141 5.187425 2.442567 6.628893 5.867250 7.332775 6.969677 5.038711 8.610873 4.045866 9.463929 5.461018 8.011348 9.179830 10.864394 2.576670 1.104355 2.190782 4.458069 4.349521 9.068531 7.140714 8.011833 10.024780 11.105098 11.118380 11.634650 0.000000 2.057440 5.748019 3.757455 7.524909 6.662381 8.320682 7.909262 5.731091 9.680547 4.421537 10.573681 6.197429 8.993199 10.247571 12.028169 3.278013 1.101767 2.199614 4.446619 4.625048 10.144008 8.036000 8.927904 11.104577 12.379747 12.285032 12.710994 1.810743 0.000000 3.442484 5.599631 4.162254 7.538219 7.575944 8.572149 8.563676 6.466604 9.788370 5.548707 10.871286 6.366845 9.794375 10.858958 12.199511 4.193425 2.170238 1.106075 5.544441 6.161635 9.999047 7.750415 9.986168 11.813203 12.537287 12.247260 13.014040 2.548904 2.548907 0.000000 2.722716 4.572234 4.057682 6.760312 6.864472 7.883446 7.899791 5.635959 9.158278 4.637875 10.296745 5.478223 9.206721 10.302658 11.663234 3.628866 2.183166 1.103410 4.320809 5.341319 9.367333 6.975755 9.427581 11.296348 12.143565 11.699064 12.382444 3.107453 2.547266 1.791988 0.000000 2.780184 3.884843 2.905719 5.782637 6.117493 6.864515 6.984579 4.955687 8.052157 4.299032 9.183130 4.664170 8.272916 9.266384 10.489561 3.028222 2.180500 1.102660 4.350558 5.114886 8.226379 5.962153 8.583313 10.260013 10.870512 10.500494 11.304424 2.520927 3.110863 1.791087 1.792375 0.000000 1.2694194 0.1766683 0.1659600 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7977 LenP2D= 25872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.21D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.530826962339 -837.385456082284 0.145370880055 -837.792512246879 -0.407056164595 -837.826582635284 -0.034070388405 -837.907362141917 -0.080779506633 -837.917332947265 -0.009970805349 -837.918766609663 -0.001433662398 -837.918936388583 -0.000169778920 -837.918974570595 -0.000038182011 -837.918978076539 -0.000003505944 -837.919186016095 -0.000207939557 -837.919186041841 -0.000000025746 -837.919186358511 -0.000000316670 -837.919186500069 -0.000000141558 -837.919186512420 -0.000000012351 -837.919186513928 -0.000000001508 -837.919186513998 -0.000000000070 -837.919186513990 0.000000000007 -837.919186514029 -0.000000000039 -837.919186514 19 8.347556675997e+02 -4.451399971446e+03 1.531072796471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26260072e+00 2.81156504e-01 6.99776629e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 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 -0.003258079 -0.000169219 -0.020232452 -0.055071856 -0.056543242 0.001749668 0.020900566 0.001851332 0.066828349 0.003678034 0.024241486 -0.006049297 0.014295187 0.013860110 -0.001591791 -0.003864851 -0.012441835 0.003159579 -0.005366905 0.005855647 -0.002705030 -0.008327822 -0.021997809 0.002270604 -0.008348820 -0.001728916 -0.001781130 0.002307625 -0.006229724 -0.018889706 0.005309965 0.003499740 0.000038963 0.052691206 0.042853287 0.001640084 -0.012175740 0.002115343 -0.004929362 0.009131518 0.001654258 0.002263064 0.012779226 -0.001213360 0.004780869 -0.014648289 -0.002572121 -0.055129855 -0.004165331 0.008161102 -0.004469532 -0.002523716 -0.007367048 0.008267858 0.003031477 0.005965512 0.006046066 0.001165732 -0.002141363 0.010016590 0.002215224 -0.005124434 0.002556930 -0.002806725 -0.001898588 -0.000775590 -0.002033316 -0.000624206 -0.000281905 0.003265484 0.003174598 -0.000222759 0.000998857 0.003015519 0.001975003 -0.000781259 -0.003568774 0.001058679 0.002329594 0.001506362 -0.002602564 -0.002590331 0.000654471 0.001622320 -0.003098330 0.001614833 0.006753489 -0.004738265 0.003539639 0.002395695 -0.002001371 -0.000903629 -0.004912202 0.001701310 0.000961028 0.001149366 0.066828349 0.015456544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.933115136199 -837.933374443364 -0.000259307165 -837.933366520116 0.000007923248 -837.933376302302 -0.000009782186 -837.933408030289 -0.000031727987 -837.933407495367 0.000000534922 -837.933408389856 -0.000000894489 -837.933408422263 -0.000000032407 -837.933408481820 -0.000000059557 -837.933408482852 -0.000000001033 -837.933408482935 -0.000000000083 -837.933408482984 -0.000000000049 -837.933408482970 0.000000000015 -837.933408483 13 8.339951306200e+02 -4.439667500081e+03 1.525722375347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85927 0.95258 0.89830 0.98240 1.24817 1.18094 0.15264 0.46658 0.38920 1.13252 0.85916 0.97405 0.85884 1.13032 1.12292 1.12023 0.31237 0.33385 0.39302 1.13253 0.85915 0.97590 0.85703 1.29060 1.02373 1.06326 0.44319 0.35820 0.23680 1.15917 0.83104 0.82829 0.75606 0.98961 1.03856 1.08655 0.08225 0.27504 0.37263 1.15980 0.83021 0.89145 0.76190 0.92867 1.05033 0.93252 -0.10518 0.24987 0.26963 1.17436 0.81393 0.76866 0.29039 0.87731 0.85481 0.85042 -0.08633 -0.01191 0.06496 1.17429 0.81401 0.75979 0.37842 0.87731 0.88824 0.84662 -0.03215 0.11005 0.18238 1.17443 0.81402 0.77102 0.40779 0.90365 0.83968 0.80487 -0.09971 0.15785 0.17482 1.17430 0.81404 0.74332 0.56818 0.89504 0.89494 0.85139 0.16356 0.24430 0.24555 1.17417 0.81411 0.72347 0.72732 0.86824 0.95150 0.89835 0.09065 0.20631 0.16191 1.17445 0.81403 0.76255 0.38722 0.89953 0.85973 0.80087 -0.13893 -0.11282 0.05100 1.17449 0.81401 0.78846 0.23759 0.82462 0.87077 0.80742 0.09324 0.15362 0.17866 1.17440 0.81399 0.75630 0.56266 0.91049 0.88105 0.81778 0.02131 0.19577 0.20380 1.17437 0.81409 0.74928 0.55542 0.92408 0.87272 0.82357 0.16038 0.12650 0.16123 1.17419 0.81432 0.72325 0.73616 0.88130 0.93269 0.92102 0.15889 0.24370 0.22089 1.17468 0.81399 0.80870 0.23522 0.82102 0.73261 0.86873 0.03195 0.16308 0.06008 1.17445 0.81420 0.75116 0.60602 0.79296 0.93137 0.84774 0.10727 0.12229 0.11835 1.17423 0.81441 0.72825 0.67377 0.93019 0.87946 0.90902 0.21958 0.14020 0.18847 0.50132 0.23296 0.50277 0.22610 0.51384 0.24669 0.48680 0.17960 0.51174 0.22597 0.51480 0.24648 0.50650 0.25545 0.51127 0.26227 0.50680 0.25719 0.51034 0.25641 0.51619 0.26274 0.50721 0.28193 0.50854 0.26250 0.50763 0.23516 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 O O O N N 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 -0.262504 -0.237293 -0.240393 -0.419217 0.030817 0.403409 0.001055 0.051583 -0.594627 -0.616035 0.502377 0.057106 -0.337553 -0.361639 -0.806409 0.289942 -0.265814 -0.657574 0.265714 0.271131 0.239473 0.333591 0.262283 0.238714 0.238047 0.226469 0.236007 0.233246 0.221072 0.210860 0.228958 0.257205 0.00000 1.41019592e+00 -1.68265614e-01 1.42473930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5844 -0.4277 0.3621 3.6279 -75.2961 -105.8821 -105.2686 -5.4658 4.2380 -4.9119 20.1862 -10.3999 -9.7863 -5.4658 4.2380 -4.9119 19.1726 -41.2450 22.9460 32.4631 16.8430 36.5629 14.3393 -22.8828 7.2084 -11.1951 -6180.1493 -721.6538 -543.4285 6.3870 -124.6131 32.4687 88.9180 -57.4199 111.4363 -1307.2847 -1331.1596 -194.6979 6.2119 -9.7595 20.1307 0 -837.9334085 6.911E-9 3.815E-5 15.0079546,-7.7320484,-7.2759062,-4.0636882,3.1508194,-3.6518688 C01 [X(C13H14N2O3)] 1.4101959 -0.1682656 0.1424739 @ 0.000100956 -0.000012551 0.000138065 -0.000049864 -0.000041944 0.000009913 -0.000010435 -0.000029661 -0.000093816 -0.000069461 -0.000053556 0.000026114 0.000011888 -0.000011461 -0.000003524 0.000079409 0.000044837 -0.000000027 -0.000034413 0.000008794 0.000023867 0.000017480 -0.000096833 -0.000077534 -0.000009606 -0.000024019 -0.000001326 -0.000095211 0.000050254 0.000085610 0.000007155 0.000018221 -0.000014737 0.000078168 0.000123697 -0.000009558 0.000019042 -0.000007908 0.000005580 -0.000007231 -0.000007255 -0.000000098 -0.000026654 0.000005778 -0.000010975 -0.000095407 -0.000001519 0.000004386 -0.000018858 0.000027768 -0.000029419 0.000021063 0.000039740 -0.000018906 0.000019517 -0.000018819 -0.000003345 0.000041847 -0.000002782 -0.000011911 0.000001327 0.000016013 -0.000005271 0.000001751 0.000008517 -0.000001620 0.000002353 -0.000001855 -0.000002365 -0.000005666 -0.000007224 -0.000004206 0.000002065 -0.000002773 -0.000005623 0.000009090 0.000008243 0.000000831 -0.000003195 -0.000002304 0.000005699 0.000014682 -0.000013839 -0.000015126 -0.000019640 0.000000314 0.000005960 0.000004265 -0.000000985 -0.000011114 0.000014906 -0.000003938 0.000009074 -0.000001324 -0.000010951 0.000005402 232.15069999999992 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000234207 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24548.inp" -scrdir="/scratch/" chk=000234207-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234207 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 (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| 0.000198 0.000048 0.102663 0.030445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.0165845253 208 488 208 65 65 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 32 32 32 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.935249 0.000000 2.335988 3.385679 0.000000 5.588756 2.339501 4.303759 0.000000 4.701147 3.649767 3.675898 2.809712 0.000000 6.356774 3.632208 4.911612 1.398721 2.480374 0.000000 5.948253 4.113110 4.617944 2.414746 1.405080 1.433281 0.000000 3.703250 2.445879 2.886892 2.430680 1.326186 2.805935 2.354605 0.000000 7.743748 4.806997 6.173322 2.467670 3.770093 1.417520 2.476549 4.222599 0.000000 2.391252 2.893035 2.482518 3.795837 2.452768 4.312648 3.746568 1.507389 5.729580 0.000000 8.643350 6.061445 7.030825 3.746097 4.263497 2.452005 2.858573 5.053042 1.409714 6.530040 0.000000 4.235424 1.268420 3.283766 1.408279 2.491111 2.481675 2.844924 1.493302 3.779155 2.547448 4.933670 0.000000 7.091784 5.532982 5.723332 3.710169 2.441749 2.453111 1.420051 3.646697 2.834588 4.893937 2.463629 4.264888 0.000000 8.340405 6.350185 6.821001 4.216069 3.726507 2.818351 2.450237 4.804463 2.446857 6.161088 1.429783 5.113083 1.401453 0.000000 10.114750 7.354073 8.429372 5.014764 5.780347 3.848866 4.375569 6.544939 2.547127 8.032169 1.517143 6.302999 3.846464 2.553086 0.000000 1.393870 3.135554 1.250618 4.392225 3.478710 5.060809 4.653090 2.514815 6.432526 1.528905 7.303687 3.129624 5.808852 7.019151 8.767757 0.000000 1.497831 4.841693 2.775268 6.575585 5.927595 7.404674 7.092762 4.945305 8.734571 3.789708 9.667742 5.290912 8.226678 9.424933 11.095916 2.457259 0.000000 2.485483 4.599730 3.366508 6.587631 6.585176 7.627675 7.599212 5.436736 8.884759 4.500173 9.971649 5.358373 8.856665 9.943577 11.330655 3.221365 1.531011 0.000000 2.475904 2.790348 3.255489 4.121679 3.221034 4.820965 4.419657 2.167860 6.219306 1.103926 7.109966 2.795160 5.614253 6.834648 8.587514 2.140580 3.930375 4.451383 0.000000 2.792658 3.968963 3.056399 4.564427 2.527131 4.804978 3.930151 2.136126 6.189241 1.103980 6.788197 3.468392 4.829655 6.190736 8.305311 2.153595 4.181744 5.167790 1.791298 0.000000 8.243052 4.946123 6.666277 2.721357 4.657822 2.181429 3.468058 4.884669 1.097202 6.365992 2.175831 4.128423 3.931781 3.445459 2.759250 6.970306 9.157256 9.129854 6.760630 6.954815 0.000000 6.178851 2.526371 4.906970 1.025511 3.834801 2.107504 3.354377 3.357814 2.688069 4.607983 4.087140 2.071059 4.550843 4.834770 5.138766 5.061337 7.052430 6.849468 4.808854 5.466554 2.508653 0.000000 7.102719 6.126370 5.888394 4.569799 2.633534 3.433858 2.157378 3.954846 3.928422 4.953949 3.465860 4.876642 1.094110 2.185980 4.737518 5.895726 8.257193 9.057801 5.722048 4.644881 5.025559 5.483306 0.000000 9.233910 7.428503 7.718609 5.311797 4.606837 3.914085 3.442111 5.772807 3.435470 7.059487 2.184085 6.182452 2.167179 1.095756 2.746002 7.925776 10.315987 10.911070 7.758222 6.972313 4.346258 5.917083 2.525111 0.000000 10.538374 8.000395 8.705310 5.679886 6.250809 4.486600 4.875603 7.083301 3.271377 8.540736 2.174324 6.926961 4.197725 2.874856 1.106228 9.161352 11.438997 11.720986 9.197871 8.764174 3.517197 5.838123 4.976002 2.810169 0.000000 10.381264 7.313574 8.685272 5.016346 6.291290 4.074534 4.905490 6.872968 2.660096 8.379819 2.183450 6.390600 4.645642 3.479337 1.103035 9.052207 11.312521 11.399693 8.863333 8.780470 2.408516 4.916255 5.622667 3.819831 1.785248 0.000000 10.752343 8.013035 9.202949 5.698059 6.258982 4.500937 4.879502 7.098752 3.289093 8.561893 2.175069 6.943022 4.188069 2.857349 1.106018 9.434556 11.819818 12.104214 9.060080 8.758403 3.544667 5.860341 4.961778 2.776650 1.777984 1.785866 0.000000 2.125142 5.187425 2.442566 6.628893 5.867250 7.332775 6.969677 5.038712 8.610873 4.045866 9.463929 5.461018 8.011349 9.179830 10.864394 2.576671 1.104356 2.190781 4.458069 4.349521 9.068531 7.140714 8.011833 10.024780 11.105098 11.118380 11.634650 0.000000 2.057439 5.748018 3.757454 7.524909 6.662380 8.320682 7.909261 5.731091 9.680546 4.421536 10.573681 6.197428 8.993199 10.247571 12.028169 3.278013 1.101766 2.199613 4.446618 4.625048 10.144008 8.036000 8.927904 11.104576 12.379747 12.285032 12.710993 1.810743 0.000000 3.442484 5.599630 4.162253 7.538218 7.575943 8.572149 8.563675 6.466604 9.788369 5.548707 10.871285 6.366845 9.794375 10.858957 12.199511 4.193424 2.170237 1.106075 5.544441 6.161634 9.999046 7.750414 9.986168 11.813202 12.537286 12.247259 13.014039 2.548905 2.548907 0.000000 2.722715 4.572233 4.057682 6.760312 6.864472 7.883446 7.899791 5.635959 9.158278 4.637875 10.296745 5.478223 9.206721 10.302658 11.663234 3.628866 2.183166 1.103411 4.320809 5.341318 9.367332 6.975755 9.427581 11.296348 12.143565 11.699064 12.382444 3.107453 2.547266 1.791988 0.000000 2.780184 3.884843 2.905719 5.782637 6.117493 6.864515 6.984579 4.955688 8.052157 4.299032 9.183130 4.664170 8.272916 9.266383 10.489561 3.028222 2.180500 1.102660 4.350558 5.114886 8.226379 5.962153 8.583313 10.260012 10.870512 10.500494 11.304424 2.520927 3.110862 1.791086 1.792376 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,17,14,13,9,10,11,7,6,8,16,12,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32OO1O1NN2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8;s9;s2s4s8;s7;s11s13;s11;s1s3s10;s1;s17;s10;s10;s9;s4;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2694196 0.1766683 0.1659600 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= 9316 NPrTT= 48006 LenC2= 7977 LenP2D= 25872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.21D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.546307372876 -837.640823414686 -0.094516041810 -837.743399318901 -0.102575904215 -837.053590947751 0.689808371150 -837.881858749097 -0.828267801347 -837.919679077722 -0.037820328625 -837.930349087367 -0.010670009645 -837.933184786357 -0.002835698990 -837.933338466180 -0.000153679823 -837.933350477969 -0.000012011789 -837.933411461828 -0.000060983859 -837.933411305763 0.000000156065 -837.933411697332 -0.000000391569 -837.933411740427 -0.000000043095 -837.933411766517 -0.000000026090 -837.933411768300 -0.000000001783 -837.933411768427 -0.000000000126 -837.933411768447 -0.000000000020 -837.933411768450 -0.000000000003 -837.933411768 19 8.339950981703e+02 -4.439667377216e+03 1.525722282752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 7.54D+02 1.94D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.85D+02 2.99D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 6.77D-01 9.06D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 2.25D-04 1.21D-03. 74 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 3.99D-08 1.86D-05. 11 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 5.69D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.72D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.100 14.743 148.225 -26.124 1.422 98.834 521.235 57.987 308.293 -86.343 -0.477 181.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873.500S 2017-12-15T16:34:22.000+01:00 -18.79747 -18.75346 -18.74559 -14.06641 -14.02229 -10.02505 -10.01513 -9.97812 -9.96577 -9.95398 -9.94940 -9.94006 -9.92608 -9.92164 -9.91787 -9.91605 -9.90800 -9.88514 -0.99949 -0.96402 -0.92324 -0.90302 -0.86028 -0.79278 -0.73185 -0.70608 -0.69643 -0.68203 -0.63772 -0.61927 -0.59309 -0.58297 -0.55902 -0.51570 -0.50168 -0.48593 -0.47637 -0.44928 -0.43441 -0.42307 -0.41526 -0.41066 -0.40572 -0.40075 -0.38812 -0.38146 -0.37532 -0.37063 -0.36100 -0.35623 -0.34459 -0.34112 -0.33498 -0.32753 -0.32368 -0.31904 -0.30885 -0.28622 -0.27979 -0.24859 -0.24720 -0.23192 -0.22237 -0.20832 -0.20369 -0.10279 -0.05434 -0.04101 -0.03641 0.02377 0.04772 0.06017 0.07676 0.08722 0.09956 0.10274 0.11184 0.12119 0.12360 0.13678 0.13930 0.14229 0.15099 0.15874 0.16234 0.16492 0.17014 0.17535 0.17714 0.17824 0.19038 0.19493 0.20174 0.20407 0.20927 0.22524 0.23310 0.24636 0.24757 0.25160 0.26455 0.26976 0.27094 0.27642 0.29002 0.29771 0.30084 0.31039 0.31172 0.31937 0.33665 0.33958 0.34462 0.35034 0.35715 0.36163 0.36221 0.37169 0.37728 0.38477 0.39006 0.39509 0.40657 0.41121 0.41960 0.42898 0.43466 0.45394 0.46097 0.47376 0.48170 0.49364 0.50479 0.51359 0.53129 0.53645 0.55395 0.56130 0.57658 0.60191 0.61905 0.62322 0.65440 0.65970 0.67944 0.70003 0.72477 0.75292 0.76412 0.78474 0.79912 0.80934 0.82512 0.83485 0.85535 0.86694 0.88051 0.89651 0.90502 0.91449 0.91790 0.94539 0.95481 0.96660 0.97402 0.99067 0.99765 1.02639 1.03462 1.05015 1.05366 1.08252 1.08979 1.09464 1.11647 1.12772 1.14713 1.15407 1.18009 1.18625 1.25456 1.25860 1.30229 1.38433 1.41643 1.44578 1.49470 1.68503 1.73087 1.73698 22.27854 22.36851 22.46400 22.49566 22.52897 22.56482 22.57918 22.61633 22.62086 22.64171 22.65401 22.68631 22.76557 31.47567 31.54469 41.51353 41.55347 41.57342 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 O O O N N 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 -0.262567 -0.237319 -0.240415 -0.419161 0.030994 0.403428 0.000986 0.051455 -0.594690 -0.616106 0.502487 0.057158 -0.337588 -0.361694 -0.806488 0.290049 -0.265763 -0.657579 0.265721 0.271136 0.239488 0.333591 0.262290 0.238734 0.238056 0.226479 0.236026 0.233219 0.221069 0.210862 0.228955 0.257187 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 O O O N N C C C C C C C C C C C C C -0.262567 -0.237319 -0.240415 -0.085570 0.030994 0.403428 0.000986 0.051455 -0.355202 -0.079249 0.502487 0.057158 -0.075298 -0.122960 -0.105926 0.290049 0.188525 0.039424 0.00000 -1.41585420e+00 1.79541343e-01 1.79681292e-02 2.82100241e+02 1.47426113e+01 1.48225225e+02 -2.61243612e+01 1.42158137e+00 9.88344690e+01 -8.5921 -6.4664 0.0007 0.0008 0.0010 3.6809 9.6421 29.1447 45.5387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4706 29.1237 45.4931 48.3155 75.0111 90.7195 108.1878 113.3687 191.7322 211.8938 217.8365 247.3386 261.7048 276.5500 313.2617 359.3617 373.4075 408.4893 428.7239 445.8209 472.9784 480.6201 516.2800 576.4110 593.7369 599.2513 643.0569 667.4945 712.8556 725.9665 753.2364 779.3213 786.5098 809.9587 818.5447 832.7817 837.0223 875.7261 898.1542 945.2158 954.1129 972.4788 1004.6809 1013.2549 1045.8966 1096.4482 1120.4148 1130.2967 1140.2307 1157.4622 1181.8846 1191.7681 1232.9587 1267.9980 1277.1425 1286.1728 1302.7341 1318.5117 1355.6312 1361.2827 1392.9957 1395.9019 1401.4686 1417.8398 1450.9662 1457.6009 1461.9927 1467.0463 1479.7864 1483.9632 1501.6393 1542.4698 1574.1913 1619.4149 1631.6130 1643.9483 2980.1880 2993.2695 3023.4735 3028.3311 3058.9937 3088.9619 3089.6520 3089.7532 3093.6842 3119.4921 3121.3112 3137.6783 3169.9210 3504.2980 4.6059 4.2104 2.0647 1.3150 4.9824 4.1624 4.5059 7.0706 1.7184 3.1191 3.0423 2.7113 4.5513 2.8695 3.2014 4.2652 4.6948 3.7407 4.4960 5.8395 3.5980 3.7927 3.9970 4.7609 3.6130 8.6094 4.1840 3.8278 5.4722 2.3128 2.1720 2.7438 5.5709 1.4313 3.9864 1.4463 3.8093 1.5382 3.5141 2.5418 2.8093 1.3417 1.5936 2.8646 1.5688 2.1995 2.6412 1.4823 4.1812 1.6924 1.8461 1.5740 2.3779 1.6337 1.1226 2.9478 2.4976 2.4439 1.3117 2.0944 1.2306 1.6480 2.5621 1.1304 2.6497 1.0910 1.0449 1.0457 1.3279 1.0524 3.0346 10.4103 6.6804 5.2727 7.0463 8.8709 1.0373 1.0363 1.0590 1.0594 1.0974 1.0974 1.0991 1.1010 1.1036 1.1056 1.0918 1.0892 1.0963 1.0769 0.0002 0.0021 0.0025 0.0018 0.0165 0.0202 0.0311 0.0535 0.0372 0.0825 0.0851 0.0977 0.1837 0.1293 0.1851 0.3245 0.3857 0.3678 0.4869 0.6838 0.4742 0.5162 0.6277 0.9320 0.7504 1.8215 1.0194 1.0048 1.6384 0.7182 0.7261 0.9818 2.0304 0.5532 1.5737 0.5910 1.5724 0.6950 1.6702 1.3380 1.5068 0.7476 0.9477 1.7328 1.0111 1.5579 1.9535 1.1158 3.2029 1.3359 1.5193 1.3172 2.1298 1.5476 1.0788 2.8731 2.4974 2.5033 1.4203 2.2866 1.4069 1.8920 2.9649 1.3388 3.2867 1.3657 1.3159 1.3259 1.7132 1.3655 4.0317 14.5930 9.7536 8.1471 11.0521 14.1252 5.4282 5.4705 5.7037 5.7241 6.0500 6.1693 6.1814 6.1928 6.2234 6.3386 6.2671 6.3179 6.4903 7.7915 2.0378 1.1090 0.5352 1.1663 1.3012 0.7254 1.2965 0.4932 2.8361 1.6641 1.4015 0.8246 6.7922 8.1097 17.6253 4.3903 3.2499 5.6103 6.5510 2.7222 13.6574 18.8208 9.8184 1.9284 4.1993 8.2272 8.0138 6.2020 1.2272 15.6489 38.9738 36.7406 0.3469 5.1358 0.2763 56.5163 15.7005 15.9456 12.5058 0.7144 2.8925 1.6157 4.5543 80.2941 15.1267 75.2471 367.2543 11.8054 67.3166 20.4098 0.7553 22.2368 5.4140 1.8213 3.3389 5.1074 36.7043 105.3576 6.5723 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