Gaussian 09 GINC-KIMIK2032 CBGUSER 000183264 EM64L-G09RevD.01 15-Oct-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 343.0840999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,21,22,23,16,1,2,10,8,7,5,6,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,22.1,23.1/rA:35ClClO1O1NNN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3s4;;s5;s5;s6s11;s6s12;s5;s6s7s8;s15;s15;s17;s18;s9s19s20;s1s8s10;s2s7s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11366.inp" -scrdir="/scratch/" chk=000183264.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 000183264 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 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 9 9 11 12 15 13 14 16 16 23 16 22 21 22 23 13 24 25 14 26 27 28 29 30 31 17 18 19 32 20 33 21 34 21 35 1.7079 1.7079 1.2235 1.2235 1.4875 1.4875 1.3853 1.4888 1.4888 1.3656 1.4018 1.3586 1.4018 1.3586 1.4585 1.3727 1.3727 1.5371 1.1175 1.117 1.5371 1.1175 1.117 1.1199 1.1164 1.1199 1.1164 1.4267 1.4267 1.3826 1.0873 1.3826 1.0873 1.41 1.0973 1.41 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 16 16 3 3 4 22 5 5 5 13 13 24 5 5 5 14 14 26 6 6 6 11 11 28 6 6 6 12 12 30 5 5 17 6 6 7 15 15 19 15 15 20 17 17 21 18 18 21 9 9 19 1 1 8 2 2 7 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 15 15 14 16 16 23 22 4 21 21 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 17 18 18 7 8 8 19 32 32 20 33 33 21 34 34 21 35 35 19 20 20 8 10 10 7 10 10 115.7262 122.1342 122.1395 117.0037 121.4991 121.4972 115.3865 115.3865 124.1582 117.921 117.9208 114.7366 111.327 110.0756 109.0748 108.8452 110.4931 106.9274 111.3251 110.0816 109.071 108.8469 110.495 106.9235 110.1525 110.2088 108.9025 109.899 111.2793 106.328 110.1518 110.2089 108.9012 109.9009 111.2792 106.3281 120.545 120.544 118.911 118.5583 118.5593 122.8824 120.2549 120.563 119.1819 120.2558 120.5599 119.1842 120.2395 120.7398 119.0207 120.2388 120.7404 119.0207 119.9501 119.95 120.0999 117.1884 117.008 125.8035 117.1885 117.0079 125.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 23 23 16 16 22 22 16 16 3 3 4 4 23 23 22 22 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 18 18 5 5 17 17 15 15 32 32 15 15 33 33 17 17 34 34 18 18 35 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 23 23 16 16 22 22 21 21 21 21 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 24 25 13 24 25 14 26 27 14 26 27 17 18 17 18 11 28 29 11 28 29 12 30 31 12 30 31 7 8 7 8 6 8 2 10 6 7 1 10 19 20 19 20 1 8 2 7 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 9 20 9 20 9 19 9 19 -28.7754 -149.5643 93.4107 151.2656 30.4766 -86.5484 -28.8399 -149.6338 93.3448 151.1192 30.3253 -86.6961 1.7781 -178.2147 -178.1784 1.8289 -28.3499 -149.7782 93.9454 151.6555 30.2272 -86.0492 -28.2959 -149.7262 93.998 151.6987 30.2684 -86.0074 -179.937 0.0508 0.0686 -179.9436 -179.872 0.1408 179.8191 -0.3035 -179.8521 0.1351 179.8155 -0.2987 -0.1619 179.8386 179.8443 -0.1553 -179.9523 0.1617 -179.9568 0.1656 58.7669 -179.6204 -62.1145 -179.7248 -58.1121 59.3938 -62.5956 59.0172 176.5231 58.7726 -179.6139 -62.1066 -179.7117 -58.0981 59.4091 -62.5851 59.0285 176.5357 -179.9351 0.1812 0.0577 -179.826 -179.9548 0.1621 0.0523 -179.8307 -0.1104 179.9918 179.7748 -0.1229 -0.1084 179.9924 179.7763 -0.1229 -179.9448 0.0547 -0.0453 179.9542 -179.9445 0.056 -0.0436 179.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73670 LenC2= 11139 LenP2D= 35023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.22D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.00543 0.00731 0.00817 0.00912 0.00928 0.01640 0.01646 0.01727 0.01763 0.01853 0.01918 0.01964 0.01997 0.02070 0.02075 0.02093 0.02101 0.02146 0.02158 0.02163 0.02171 0.02177 0.02754 0.03671 0.04220 0.05074 0.05419 0.05619 0.05934 0.06034 0.08119 0.08992 0.09022 0.09050 0.09139 0.09580 0.09752 0.10707 0.12615 0.15357 0.15990 0.15999 0.16019 0.19463 0.20120 0.21930 0.22001 0.22720 0.22854 0.24336 0.24988 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25050 0.25501 0.26732 0.27624 0.28472 0.31521 0.31572 0.31696 0.31792 0.31815 0.31872 0.31924 0.31933 0.32578 0.32832 0.33289 0.33660 0.33982 0.33993 0.34956 0.34975 0.35124 0.35694 0.39246 0.40217 0.42764 0.43208 0.43661 0.44482 0.46411 0.47825 0.48830 0.49303 0.50508 0.51618 0.52709 0.53309 0.80189 0.93866 RFO step: Lambda=-2.96844652D-05 EMin= 5.23680887D-03 1 2 3 0.00170456 0.00000429 0.00000000 0.00000395 0.00000248 0.00000248 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.40730 3.40730 2.45261 2.45262 2.79583 2.79584 2.63244 2.80111 2.80115 2.57279 2.62091 2.53509 2.62091 2.53509 2.77331 2.56930 2.56930 2.90628 2.08786 2.09803 2.90631 2.08779 2.09802 2.08193 2.09320 2.08194 2.09320 2.71196 2.71198 2.64744 2.06589 2.64744 2.06587 2.67228 2.06585 2.67228 2.06585 2.03828 2.12227 2.12264 2.04836 2.11744 2.11738 1.99524 1.99524 2.15955 2.06182 2.06182 1.96505 1.93861 1.90863 1.94335 1.87204 1.92117 1.87759 1.93862 1.90866 1.94339 1.87193 1.92116 1.87761 1.92729 1.89876 1.91481 1.92962 1.92013 1.87231 1.92729 1.89880 1.91480 1.92963 1.92011 1.87230 2.11240 2.11270 2.05808 2.06318 2.06324 2.15676 2.11258 2.10326 2.06675 2.11257 2.10332 2.06670 2.08727 2.11623 2.07960 2.08727 2.11623 2.07960 2.08730 2.08730 2.10859 2.03258 2.02361 2.22698 2.03258 2.02361 2.22699 -0.49278 -2.55558 1.65505 2.64927 0.58646 -1.48609 -0.49377 -2.55647 1.65409 2.64736 0.58467 -1.48796 0.21456 -2.92685 -2.92656 0.21522 -0.48890 -2.60953 1.63037 2.65259 0.53196 -1.51133 -0.48775 -2.60842 1.63148 2.65395 0.53328 -1.51001 -3.13148 0.00997 0.01001 -3.13174 -3.13565 0.00611 3.13329 -0.01364 -3.13541 0.00602 3.13335 -0.01363 -0.00954 3.13198 3.13326 -0.00840 -3.13939 0.00756 -3.13939 0.00750 1.00746 3.10971 -1.10865 3.09227 -1.08867 0.97616 -1.15308 0.94917 3.01400 1.00738 3.10968 -1.10870 3.09217 -1.08871 0.97609 -1.15322 0.94908 3.01389 -3.13953 0.03978 0.00189 -3.10199 -3.13955 0.03985 0.00222 -3.10156 -0.00401 -3.13140 3.10064 -0.02675 -0.00411 -3.13146 3.10045 -0.02691 -3.13957 0.00209 -0.01188 3.12978 -3.13958 0.00195 -0.01192 3.12960 -0.00005 -0.00005 -0.00122 -0.00122 0.00020 0.00018 0.00063 0.00008 0.00008 -0.00002 0.00039 0.00000 0.00039 0.00000 -0.00098 0.00003 0.00003 -0.00004 -0.00011 0.00015 -0.00004 -0.00009 0.00015 -0.00011 0.00007 -0.00011 0.00007 -0.00005 -0.00008 -0.00049 -0.00007 -0.00049 -0.00005 0.00039 0.00005 0.00039 0.00005 0.00000 0.00005 -0.00005 0.00006 -0.00003 -0.00003 0.00016 0.00016 -0.00063 0.00032 0.00031 -0.00027 -0.00005 -0.00001 0.00010 0.00006 -0.00006 -0.00004 -0.00005 -0.00002 0.00009 0.00007 -0.00006 -0.00004 -0.00005 -0.00003 0.00002 0.00002 0.00008 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00008 -0.00004 -0.00005 -0.00015 0.00019 0.00025 0.00024 -0.00049 -0.00010 -0.00009 0.00019 -0.00010 -0.00011 0.00021 0.00020 0.00000 -0.00020 0.00020 0.00000 -0.00020 0.00020 0.00020 -0.00040 0.00000 -0.00022 0.00022 0.00000 -0.00022 0.00022 -0.00004 -0.00008 -0.00008 -0.00004 -0.00008 -0.00008 -0.00004 -0.00009 -0.00008 -0.00004 -0.00009 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00003 0.00003 -0.00005 -0.00003 0.00003 -0.00005 -0.00002 0.00003 -0.00006 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00008 0.00011 -0.00005 -0.00005 -0.00008 0.00011 0.00003 0.00004 -0.00009 -0.00008 0.00013 -0.00006 0.00013 -0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00007 -0.00006 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00173 0.00113 0.00032 -0.00146 0.00114 0.00031 -0.00145 0.00091 0.00091 -0.00182 -0.00003 -0.00090 0.00093 -0.00003 -0.00090 0.00093 -0.00040 -0.00213 -0.00189 -0.00053 -0.00226 -0.00202 -0.00094 -0.00273 -0.00239 -0.00081 -0.00259 -0.00226 0.00050 0.00018 0.00037 0.00004 -0.00070 0.00036 0.00092 -0.00067 0.00039 0.00095 -0.00041 0.00067 0.00122 -0.00044 0.00064 0.00119 0.00069 0.00106 0.00072 0.00109 -0.00246 -0.00285 -0.00387 0.00611 -0.00298 -0.00259 -0.00414 0.00610 -0.00249 -0.00239 -0.00461 -0.00451 0.00672 -0.00348 0.00666 -0.00328 0.00075 -0.00075 -0.00044 0.00154 0.00003 0.00034 0.00114 -0.00037 -0.00005 0.00088 -0.00062 -0.00030 0.00163 0.00012 0.00044 0.00128 -0.00022 0.00010 0.00004 -0.00135 0.00036 -0.00104 0.00030 -0.00121 -0.00001 -0.00152 -0.00040 0.00010 0.00091 0.00141 -0.00028 0.00014 0.00114 0.00156 0.00021 0.00010 -0.00027 -0.00037 0.00014 0.00024 -0.00026 -0.00016 3.40748 3.40748 2.45109 2.45109 2.79646 2.79640 2.63418 2.80152 2.80155 2.57244 2.62215 2.53493 2.62215 2.53492 2.76951 2.56950 2.56949 2.90611 2.08780 2.09865 2.90613 2.08779 2.09863 2.08185 2.09354 2.08187 2.09354 2.71171 2.71166 2.64629 2.06554 2.64629 2.06556 2.67331 2.06600 2.67332 2.06600 2.03848 2.12237 2.12234 2.04905 2.11711 2.11702 1.99607 1.99607 2.15686 2.06316 2.06316 1.96370 1.93807 1.90869 1.94402 1.87368 1.91994 1.87703 1.93807 1.90865 1.94403 1.87366 1.91999 1.87703 1.92644 1.89803 1.91548 1.92958 1.92151 1.87188 1.92641 1.89809 1.91546 1.92957 1.92152 1.87187 2.11223 2.11210 2.05885 2.06424 2.06429 2.15466 2.11195 2.10228 2.06840 2.11196 2.10224 2.06843 2.08841 2.11654 2.07814 2.08841 2.11654 2.07815 2.08821 2.08821 2.10677 2.03255 2.02270 2.22792 2.03255 2.02270 2.22792 -0.49317 -2.55771 1.65316 2.64874 0.58420 -1.48811 -0.49471 -2.55920 1.65170 2.64656 0.58207 -1.49021 0.21506 -2.92667 -2.92619 0.21526 -0.48960 -2.60917 1.63128 2.65192 0.53234 -1.51039 -0.48816 -2.60775 1.63270 2.65351 0.53392 -1.50881 -3.13079 0.01102 0.01073 -3.13065 -3.13810 0.00326 3.12941 -0.00753 -3.13839 0.00343 3.12921 -0.00753 -0.01203 3.12960 3.12866 -0.01290 -3.13267 0.00409 -3.13273 0.00423 1.00821 3.10896 -1.10909 3.09380 -1.08864 0.97650 -1.15194 0.94881 3.01394 1.00826 3.10906 -1.10900 3.09379 -1.08859 0.97653 -1.15194 0.94886 3.01398 -3.13949 0.03843 0.00224 -3.10303 -3.13925 0.03865 0.00220 -3.10308 -0.00441 -3.13130 3.10155 -0.02534 -0.00439 -3.13132 3.10159 -0.02535 -3.13936 0.00220 -0.01215 3.12941 -3.13944 0.00219 -0.01218 3.12945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001216 0.000202 0.008744 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485014e-05 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 9 9 11 12 15 13 14 16 16 23 16 22 21 22 23 13 24 25 14 26 27 28 29 30 31 17 18 19 32 20 33 21 34 21 35 1.8031 1.8031 1.2979 1.2979 1.4795 1.4795 1.393 1.4823 1.4823 1.3615 1.3869 1.3415 1.3869 1.3415 1.4676 1.3596 1.3596 1.5379 1.1048 1.1102 1.538 1.1048 1.1102 1.1017 1.1077 1.1017 1.1077 1.4351 1.4351 1.401 1.0932 1.401 1.0932 1.4141 1.0932 1.4141 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001 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 11 11 12 13 13 14 16 16 3 3 4 22 5 5 5 13 13 24 5 5 5 14 14 26 6 6 6 11 11 28 6 6 6 12 12 30 5 5 17 6 6 7 15 15 19 15 15 20 17 17 21 18 18 21 9 9 19 1 1 8 2 2 7 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 15 15 14 16 16 23 22 4 21 21 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 17 18 18 7 8 8 19 32 32 20 33 33 21 34 34 21 35 35 19 20 20 8 10 10 7 10 10 116.7846 121.5971 121.6183 117.3626 121.3205 121.3168 114.3186 114.3188 123.7332 118.1334 118.1334 112.5889 111.074 109.3565 111.3457 107.2599 110.0748 107.5782 111.0748 109.3583 111.3482 107.2536 110.0746 107.5792 110.4256 108.7912 109.7106 110.5592 110.0151 107.2754 110.4255 108.7934 109.7098 110.5596 110.014 107.2746 121.0318 121.0488 117.9194 118.2117 118.215 123.5732 121.0417 120.508 118.4161 121.0413 120.5112 118.4131 119.5919 121.2508 119.1524 119.5919 121.2508 119.1523 119.5935 119.5933 120.8133 116.4583 115.9442 127.5968 116.4583 115.9441 127.5969 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 23 23 16 16 22 22 16 16 3 3 4 4 23 23 22 22 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 18 18 5 5 17 17 15 15 32 32 15 15 33 33 17 17 34 34 18 18 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 23 23 16 16 22 22 21 21 21 21 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 24 25 13 24 25 14 26 27 14 26 27 17 18 17 18 11 28 29 11 28 29 12 30 31 12 30 31 7 8 7 8 6 8 2 10 6 7 1 10 19 20 19 20 1 8 2 7 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 9 20 9 20 9 19 9 -28.2342 -146.4242 94.8272 151.7918 33.6018 -85.1469 -28.2912 -146.4751 94.7723 151.6828 33.4989 -85.2537 12.2934 -167.6961 -167.6794 12.3311 -28.0118 -149.515 93.4131 151.982 30.4788 -86.5931 -27.9461 -149.4513 93.4769 152.0601 30.5549 -86.5169 -179.4203 0.571 0.5732 -179.4354 -179.6593 0.3499 179.524 -0.7812 -179.646 0.3448 179.5278 -0.7807 -0.5467 179.4495 179.5228 -0.481 -179.8739 0.4334 -179.8739 0.43 57.7229 178.173 -63.5212 177.1739 -62.376 55.9297 -66.0665 54.3836 172.6893 57.7184 178.1716 -63.524 177.1681 -62.3787 55.9257 -66.0746 54.3785 172.6829 -179.8817 2.2793 0.1082 -177.7309 -179.8832 2.2833 0.127 -177.7065 -0.2298 -179.4159 177.6534 -1.5327 -0.2354 -179.4195 177.6424 -1.5416 -179.8839 0.1199 -0.6806 179.3233 -179.8844 0.1118 -0.6832 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 343.0840999999998 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2.480639 4.787199 4.213403 6.596438 6.372385 0.000000 7.451241 6.641452 7.480359 7.092898 1.479497 2.480670 4.213806 4.787539 6.597094 6.372913 2.520040 0.000000 5.233703 6.403203 8.502705 8.744212 2.488065 1.482282 3.736719 2.788081 7.943381 5.042160 1.537938 2.783849 0.000000 6.403210 5.233519 8.743771 8.502807 2.488096 1.482305 2.787941 3.736742 7.943070 5.042073 2.784199 1.537954 2.532615 0.000000 8.983318 8.982935 5.050261 5.050262 1.393026 4.305249 6.439301 6.439558 4.306883 8.415268 2.507803 2.508068 3.754852 3.754619 0.000000 3.957257 3.957256 10.646955 10.647578 4.273686 1.361464 1.386924 1.386924 9.973594 2.748557 3.718137 3.718430 2.479684 2.479659 5.666712 0.000000 9.526308 10.005310 4.179748 4.806166 2.461954 5.192519 7.415178 7.124842 3.772874 9.236731 2.920363 3.819159 4.379093 4.857616 1.435105 6.523087 0.000000 10.007110 9.527376 4.806164 4.179741 2.462173 5.193337 7.125818 7.416627 3.772874 9.238217 3.819158 2.921272 4.858356 4.379460 1.435120 6.524201 2.459222 0.000000 10.899384 11.321130 2.779224 3.654216 3.741735 6.562123 8.760109 8.515333 2.490627 10.626965 4.317166 4.969965 5.754380 6.127044 2.468954 7.903454 1.400965 2.830304 0.000000 11.322858 10.900168 3.654212 2.779216 3.741879 6.562768 8.516056 8.761421 2.490626 10.628253 4.969724 4.318056 6.127718 5.754563 2.468962 7.904371 2.830303 1.400965 2.459286 0.000000 11.723521 11.722970 2.373704 2.373704 4.232338 7.144560 9.242687 9.243025 1.467571 11.254579 5.163529 5.164128 6.498781 6.498491 2.839311 8.506023 2.432907 2.432908 1.414110 1.414112 0.000000 1.803065 3.925278 12.608589 12.755478 6.369028 3.541047 2.707186 1.341512 12.021139 1.359616 5.534455 5.952775 4.128313 4.771935 7.743925 2.292517 8.449025 8.680221 9.842961 10.042510 10.560968 0.000000 3.925280 1.803064 12.754408 12.609246 6.368962 3.541023 1.341514 2.707183 12.020850 1.359614 5.952320 5.534965 4.771960 4.128180 7.743736 2.292516 8.678647 8.450247 10.041085 9.843938 10.560707 2.262128 0.000000 7.009506 8.415911 6.650835 7.265561 2.119703 3.413121 5.741392 4.808323 6.290732 7.113936 1.104846 3.381899 2.143421 3.850399 2.658491 4.562083 2.637452 4.011701 3.940457 4.967375 4.932548 6.135129 6.838720 0.000000 6.764366 7.398470 7.287394 7.839676 2.148786 2.788793 4.838104 4.403450 6.892393 6.410135 1.110232 3.089938 2.184040 3.003646 3.016582 3.882075 3.172602 4.367702 4.534707 5.437715 5.500146 5.642459 5.967167 1.787234 0.000000 8.416177 7.009791 7.266050 6.651433 2.119707 3.413067 4.808496 5.741568 6.291068 7.114222 3.382087 1.104814 3.850113 2.143329 2.658449 4.562200 4.011750 2.637705 4.967556 3.940804 4.932832 6.838969 6.135388 4.214926 3.768069 0.000000 7.399586 6.766037 7.841485 7.289850 2.148819 2.788882 4.404648 4.838920 6.894607 6.411605 3.089543 1.110225 3.002898 2.184047 3.017655 3.882846 4.368417 3.174864 5.439016 4.537160 5.502169 5.968355 5.643941 3.767335 3.889897 1.787214 0.000000 4.532642 6.513262 9.121669 9.570285 3.442762 2.112579 3.968039 2.411529 8.683504 4.784712 2.183815 3.855101 1.101708 3.395587 4.624398 2.612683 5.006239 5.832229 6.374233 7.042296 7.268397 3.695238 4.781285 2.498484 2.493162 4.895864 4.094425 0.000000 5.388128 6.814823 8.551525 8.667716 2.775905 2.128759 4.213304 3.129477 7.938511 5.377700 2.181359 2.970175 1.107675 3.069380 3.901896 2.977907 4.613548 4.830440 5.901277 6.073874 6.524321 4.418476 5.182431 2.450621 3.099195 4.070403 2.779424 1.779185 0.000000 6.513550 4.533240 9.570268 9.122291 3.442800 2.112634 2.412095 3.968284 8.683634 4.785174 3.855354 2.183840 3.395383 1.101716 4.624344 2.612993 5.831706 5.006911 7.041925 6.374826 7.268494 4.781635 3.695786 4.895985 4.095208 2.498416 2.493150 4.208559 3.760020 0.000000 6.814208 5.386558 8.666130 8.550281 2.775943 2.128768 3.128264 4.212868 7.936830 5.376568 2.971011 2.181356 3.069867 1.107672 3.901021 2.977328 4.829094 4.612889 6.072262 5.900202 6.522808 5.181654 4.417157 4.071279 2.780830 2.450477 3.099182 3.760899 3.847829 1.779181 0.000000 9.005107 9.873295 4.814317 5.762213 2.720219 5.026706 7.264580 6.736498 4.637179 8.907242 2.591237 4.178763 4.077220 4.936202 2.201722 6.279910 1.093222 3.459560 2.148369 3.922856 3.414829 8.044612 8.461999 2.136101 2.624040 4.548768 4.799631 4.488632 4.458759 5.993834 4.820310 0.000000 9.876236 9.007696 5.762163 4.814249 2.720620 5.028299 6.738740 7.267044 4.637139 8.910105 4.179147 2.592582 4.937327 4.078299 2.201763 6.282073 3.459565 1.093214 3.922842 2.148331 3.414801 8.464778 8.047231 4.548797 4.799694 2.136541 2.626824 5.994810 4.821657 4.490047 4.458836 4.381479 0.000000 11.441522 12.137688 2.434692 3.979274 4.637025 7.339159 9.561102 9.165598 2.690692 11.330875 4.972116 5.947873 6.432625 7.009504 3.466624 8.649181 2.178731 3.923169 1.093202 3.440881 2.168162 10.488343 10.812296 4.453444 5.065882 5.990828 6.446413 6.916726 6.622314 7.972363 6.883523 2.488609 5.015560 0.000000 12.140232 11.443179 3.979260 2.434670 4.637230 7.340183 9.166990 9.563041 2.690689 11.333018 5.947757 4.973196 7.010398 6.433080 3.466634 8.650666 3.923168 2.178731 3.440880 1.093202 2.168163 10.814492 10.490123 5.990643 6.445318 4.453878 5.068685 7.972966 6.885307 6.917671 6.621386 5.015574 2.488558 4.328376 0.000000 0.6158361 0.0632403 0.0583466 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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 14535 NPrTT= 73670 LenC2= 11109 LenP2D= 34945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.50D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1899.68546533159 -1899.84244380127 -0.156978469679 -1900.08648124364 -0.244037442369 -1900.07429983730 0.012181406340 -1900.12829961660 -0.053999779300 -1900.13310564505 -0.004806028448 -1900.13399194232 -0.000886297271 -1900.13408440161 -0.000092459294 -1900.13410084647 -0.000016444857 -1900.13427789485 -0.000177048386 -1900.13427808300 -0.000000188147 -1900.13427828931 -0.000000206307 -1900.13427848821 -0.000000198901 -1900.13427866886 -0.000000180652 -1900.13427867741 -0.000000008552 -1900.13427867805 -0.000000000638 -1900.13427867815 -0.000000000095 -1900.13427867816 -0.000000000010 -1900.13427868 18 1.893831971230e+03 -8.488307489720e+03 2.685426571688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41278749e+00 -7.56024783e-04 -2.97876415e-03 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 17 17 8 8 7 7 7 7 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 0.020433351 -0.033883457 -0.003057170 0.020411073 0.033893515 0.003087804 -0.043528071 -0.076563072 0.042725751 -0.043557695 0.076574633 -0.042671044 0.010959541 0.000010399 0.000008101 0.003122151 -0.000002418 -0.000010903 -0.002617590 -0.006496683 -0.000371553 -0.002616644 0.006496337 0.000351017 0.069466404 -0.000011895 -0.000048804 -0.000797185 0.000000329 -0.000004790 -0.006166573 -0.000012650 0.002482593 -0.006154747 0.000008437 -0.002503686 0.005063388 -0.007951251 -0.001022399 0.005068503 0.007956361 0.001026401 0.007626596 0.000000063 -0.000016521 0.018347932 0.000002052 0.000038966 0.007564816 0.001037279 -0.000568385 0.007563099 -0.001039636 0.000560945 -0.016361566 -0.006759172 0.003362635 -0.016363680 0.006767964 -0.003338529 0.013638236 -0.000001930 -0.000003611 -0.029609365 0.047825043 0.004519604 -0.029576550 -0.047840660 -0.004557103 0.006663174 0.007459879 -0.002000483 0.001536086 -0.003034838 -0.003389212 0.006682921 -0.007475804 0.002016103 0.001539398 0.003042165 0.003390830 -0.003024457 0.010654366 -0.003433406 -0.001570097 0.000556273 0.005244223 -0.003018699 -0.010646098 0.003434389 -0.001566542 -0.000558706 -0.005247937 -0.000062837 -0.001875771 0.002681602 -0.000084965 0.001868961 -0.002683881 0.000494730 0.002046741 -0.001095934 0.000495864 -0.002046757 0.001094387 0.076574633 0.018508523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1900.15859466887 -1900.15859471669 -0.000000047820 -1900.15876862924 -0.000173912546 -1900.15870005770 0.000068571534 -1900.15876447227 -0.000064414563 -1900.15877138251 -0.000006910243 -1900.15877142427 -0.000000041766 -1900.15877142503 -0.000000000754 -1900.15877142548 -0.000000000452 -1900.15877142560 -0.000000000119 -1900.15877142559 0.000000000013 -1900.15877143 11 1.893265066429e+03 -8.463072943942e+03 2.673110451640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V -100.731714 -100.731713 -18.785691 -18.785682 -14.197623 -14.088396 -14.067529 -14.053494 -14.053482 -14.051236 -10.061677 -10.061671 -10.059661 -9.989232 -9.982732 -9.982718 -9.982185 -9.982184 -9.966161 -9.940287 -9.940266 -9.936282 -9.936261 -9.210711 -9.210684 -7.036807 -7.036807 -7.023266 -7.023264 -7.021455 -7.021453 -1.092212 -1.005321 -0.944001 -0.936980 -0.912330 -0.892792 -0.862948 -0.813577 -0.797022 -0.793920 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74386 1.22397 0.97519 1.00937 1.10217 0.90358 1.79847 1.78740 1.80107 0.22723 0.22825 0.22764 0.87346 0.73027 0.89944 0.84543 0.64879 0.94001 0.74386 1.22397 0.97519 1.00937 1.10217 0.90358 1.79848 1.78740 1.80106 0.22723 0.22825 0.22764 0.87355 0.73024 0.89938 0.84557 0.64874 0.93992 1.13276 0.85884 0.98949 0.93015 1.26396 0.99920 1.02393 0.40304 0.29191 0.33497 1.13276 0.85884 0.98949 0.93016 1.26356 0.99972 1.02380 0.40283 0.29218 0.33492 1.15909 0.83116 0.80843 0.71360 0.94525 0.97940 1.16865 0.09515 0.11159 0.35344 1.15914 0.83110 0.82121 0.68229 0.95506 0.96576 1.16787 0.07306 0.07128 0.38847 1.15969 0.83035 0.88349 0.72570 0.96954 1.06753 0.91306 -0.04178 0.19994 0.30183 1.15969 0.83035 0.88349 0.72569 0.96945 1.06756 0.91312 -0.04182 0.19999 0.30190 1.15966 0.83048 0.89298 0.64770 1.00366 0.94864 0.95671 0.17495 0.14180 0.22642 1.15976 0.83031 0.89165 0.71878 1.13970 0.89270 0.90073 0.23577 -0.16618 0.28051 1.17428 0.81422 0.72949 0.66129 0.86954 0.85231 0.92677 0.07486 0.11864 0.18194 1.17428 0.81422 0.72949 0.66133 0.86957 0.85232 0.92673 0.07490 0.11869 0.18190 1.17428 0.81419 0.73149 0.65976 0.86852 0.82708 0.95197 0.06001 0.10140 0.20042 1.17428 0.81419 0.73151 0.65960 0.86847 0.82707 0.95200 0.05997 0.10134 0.20041 1.17442 0.81409 0.77051 0.30830 0.83358 0.89451 0.83624 -0.08531 -0.04835 0.04792 1.17439 0.81433 0.78563 0.21917 0.87995 0.86680 0.80293 -0.04843 0.12311 0.18663 1.17430 0.81413 0.74516 0.54749 0.91971 0.87743 0.84151 0.02962 0.17001 0.20954 1.17430 0.81413 0.74516 0.54745 0.91964 0.87742 0.84158 0.02975 0.17001 0.20953 1.17439 0.81400 0.75444 0.57434 0.93235 0.86864 0.80974 0.12010 0.15648 0.18117 1.17439 0.81400 0.75445 0.57429 0.93240 0.86860 0.80972 0.12006 0.15650 0.18113 1.17433 0.81405 0.76337 0.35554 0.77419 0.92035 0.89878 -0.07200 -0.07959 0.05896 1.17443 0.81425 0.77540 0.49940 0.88198 0.85148 0.79100 0.20612 0.05906 0.21415 1.17443 0.81425 0.77540 0.49941 0.88200 0.85147 0.79098 0.20619 0.05904 0.21409 0.51165 0.24409 0.51172 0.25410 0.51166 0.24408 0.51173 0.25410 0.50603 0.21483 0.51072 0.24487 0.50604 0.21490 0.51071 0.24484 0.51694 0.23937 0.51694 0.23945 0.50684 0.20831 0.50684 0.20831 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 Cl Cl O O N N N N 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 0.034403 0.034405 -0.228249 -0.228252 -0.165755 -0.115250 -0.009349 -0.009414 0.017013 0.116260 -0.403341 -0.403429 -0.389121 -0.388841 0.454075 0.195508 -0.328907 -0.328966 -0.385652 -0.385551 0.392015 -0.267265 -0.267279 0.244263 0.234181 0.244256 0.234177 0.279139 0.244416 0.279057 0.244448 0.243688 0.243613 0.284850 0.284853 0.00000 1.33432839e+00 5.33215987e-04 -3.37244159e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3915 0.0014 -0.0086 3.3915 -257.1218 -144.7313 -143.4485 -0.0173 0.0006 -4.4015 -75.3546 37.0359 38.3187 -0.0173 0.0006 -4.4015 92.7855 0.1782 0.1676 -104.6537 0.2024 -0.1243 -79.0608 0.0813 0.0439 -3.5151 -25777.5923 -1843.1181 -345.5120 -1.2974 -0.3564 -0.4505 -12.0714 -0.5079 -0.0413 -3606.9196 -3228.1509 -359.4346 30.5602 -0.0968 -0.2055 0 -1900.1587714 4.829E-9 3.703E-4 -56.0242827,27.5352685,28.4890143,-0.0128923,0.000462,-3.272407 C01 [X(C13H12Cl2N6O2)] 1.3343284 0.0005332 -0.0033724 @ 0.000029635 0.000059643 0.000093446 0.000029833 -0.000059689 -0.000091260 0.000232959 0.001039570 -0.000702610 0.000234500 -0.000975086 0.000792074 0.000449426 0.000007120 -0.000000379 0.000088089 0.000001202 -0.000005630 0.000482810 0.000221835 -0.000104366 0.000481595 -0.000218619 0.000096847 0.000514253 -0.000091440 -0.000127046 0.000491302 0.000000014 0.000003230 0.000072239 -0.000201040 -0.000144966 0.000059969 0.000192288 0.000138883 -0.000165837 -0.000093879 0.000022134 -0.000163764 0.000089378 -0.000021911 -0.000880764 -0.000002422 -0.000012155 -0.000992567 -0.000002898 0.000018837 -0.000479503 -0.000205762 0.000246685 -0.000457225 0.000199334 -0.000236586 0.001117180 0.000019459 -0.000025463 0.001119152 -0.000011310 0.000038316 -0.002011710 0.000019336 0.000031215 -0.000273554 0.000125199 -0.000294877 -0.000273000 -0.000124328 0.000285886 -0.000016003 0.000110396 0.000136211 0.000130709 -0.000063027 0.000143036 -0.000032989 -0.000102987 -0.000138555 0.000126692 0.000060475 -0.000142525 -0.000009441 0.000116612 -0.000036684 0.000061344 -0.000102562 -0.000052632 -0.000012476 -0.000115846 0.000036146 0.000064546 0.000102382 0.000053625 0.000091321 0.000077304 -0.000103967 0.000109039 -0.000070217 0.000105602 -0.000109258 0.000024489 0.000026598 -0.000108503 -0.000024921 -0.000027159 343.0840999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,21,22,23,16,1,2,10,8,7,5,6,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,22.1,23.1/rA:35ClClO1O1NNN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3s4;;s5;s5;s6s11;s6s12;s5;s6s7s8;s15;s15;s17;s18;s9s19s20;s1s8s10;s2s7s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000183264 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H12Cl2N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.0840999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,21,22,23,16,1,2,10,8,7,5,6,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,22.1,23.1/rA:35ClClO1O1NNN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3s4;;s5;s5;s6s11;s6s12;s5;s6s7s8;s15;s15;s17;s18;s9s19s20;s1s8s10;s2s7s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11882.inp" -scrdir="/scratch/" chk=000183264-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 000183264 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 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 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 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| 0.002009 0.000370 0.029600 0.005322 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.358447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1996.5387157925 270 624 270 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.0840999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,21,22,23,16,1,2,10,8,7,5,6,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,22.1,23.1/rA:35ClClO1O1NNN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3s4;;s5;s5;s6s11;s6s12;s5;s6s7s8;s15;s15;s17;s18;s9s19s20;s1s8s10;s2s7s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374048 0.000000 13.642479 13.961198 0.000000 13.962570 13.642966 2.289056 0.000000 7.665277 7.665149 6.414778 6.414854 0.000000 5.042234 5.042194 9.294636 9.295052 2.912222 0.000000 4.510152 2.684419 11.451911 11.277682 5.078560 2.358476 0.000000 2.684418 4.510149 11.277238 11.452887 5.078658 2.358517 2.444295 0.000000 13.156358 13.155738 1.297868 1.297869 5.699909 8.612131 10.699117 10.699485 0.000000 2.691584 2.691580 13.382688 13.383626 7.022242 4.110020 2.423590 2.423589 12.722149 0.000000 6.640903 7.450791 7.091994 7.479825 1.479489 2.480638 4.787199 4.213402 6.596438 6.372384 0.000000 7.451241 6.641452 7.480359 7.092897 1.479497 2.480669 4.213806 4.787539 6.597095 6.372912 2.520039 0.000000 5.233703 6.403203 8.502704 8.744212 2.488065 1.482282 3.736720 2.788081 7.943381 5.042160 1.537937 2.783850 0.000000 6.403210 5.233520 8.743771 8.502807 2.488096 1.482305 2.787942 3.736742 7.943070 5.042073 2.784199 1.537953 2.532615 0.000000 8.983317 8.982935 5.050261 5.050262 1.393026 4.305248 6.439301 6.439557 4.306883 8.415268 2.507802 2.508068 3.754852 3.754618 0.000000 3.957257 3.957255 10.646955 10.647578 4.273686 1.361464 1.386923 1.386924 9.973594 2.748556 3.718137 3.718430 2.479685 2.479660 5.666712 0.000000 9.526308 10.005310 4.179748 4.806166 2.461953 5.192519 7.415178 7.124842 3.772874 9.236730 2.920364 3.819159 4.379093 4.857616 1.435105 6.523088 0.000000 10.007110 9.527376 4.806164 4.179741 2.462174 5.193337 7.125818 7.416627 3.772874 9.238217 3.819158 2.921272 4.858356 4.379460 1.435120 6.524202 2.459222 0.000000 10.899383 11.321129 2.779224 3.654216 3.741734 6.562122 8.760109 8.515332 2.490627 10.626964 4.317166 4.969965 5.754380 6.127044 2.468954 7.903454 1.400964 2.830304 0.000000 11.322858 10.900168 3.654211 2.779215 3.741879 6.562768 8.516057 8.761421 2.490626 10.628253 4.969724 4.318056 6.127719 5.754563 2.468962 7.904372 2.830303 1.400965 2.459286 0.000000 11.723521 11.722970 2.373704 2.373704 4.232338 7.144559 9.242688 9.243025 1.467571 11.254578 5.163529 5.164128 6.498782 6.498491 2.839312 8.506023 2.432907 2.432908 1.414110 1.414111 0.000000 1.803065 3.925278 12.608588 12.755478 6.369028 3.541047 2.707185 1.341512 12.021139 1.359615 5.534455 5.952775 4.128313 4.771935 7.743925 2.292516 8.449025 8.680221 9.842961 10.042510 10.560968 0.000000 3.925280 1.803065 12.754407 12.609245 6.368961 3.541023 1.341513 2.707183 12.020850 1.359615 5.952319 5.534965 4.771960 4.128180 7.743736 2.292515 8.678646 8.450246 10.041084 9.843938 10.560707 2.262128 0.000000 7.009506 8.415912 6.650834 7.265560 2.119703 3.413121 5.741393 4.808324 6.290731 7.113936 1.104847 3.381900 2.143421 3.850399 2.658491 4.562084 2.637452 4.011700 3.940456 4.967375 4.932548 6.135130 6.838720 0.000000 6.764365 7.398470 7.287394 7.839676 2.148786 2.788792 4.838104 4.403450 6.892394 6.410134 1.110232 3.089938 2.184039 3.003646 3.016582 3.882075 3.172602 4.367702 4.534707 5.437715 5.500147 5.642459 5.967166 1.787235 0.000000 8.416177 7.009791 7.266050 6.651432 2.119708 3.413066 4.808496 5.741567 6.291068 7.114221 3.382087 1.104813 3.850114 2.143329 2.658449 4.562200 4.011749 2.637704 4.967555 3.940804 4.932832 6.838969 6.135388 4.214926 3.768068 0.000000 7.399586 6.766038 7.841484 7.289849 2.148819 2.788882 4.404649 4.838920 6.894606 6.411605 3.089543 1.110225 3.002899 2.184046 3.017655 3.882847 4.368417 3.174864 5.439015 4.537159 5.502168 5.968356 5.643941 3.767336 3.889896 1.787213 0.000000 4.532642 6.513263 9.121669 9.570285 3.442762 2.112579 3.968039 2.411530 8.683504 4.784712 2.183814 3.855102 1.101708 3.395587 4.624398 2.612684 5.006239 5.832229 6.374233 7.042296 7.268397 3.695238 4.781285 2.498484 2.493161 4.895864 4.094426 0.000000 5.388127 6.814823 8.551525 8.667716 2.775905 2.128759 4.213304 3.129477 7.938511 5.377699 2.181358 2.970175 1.107675 3.069380 3.901895 2.977908 4.613548 4.830440 5.901277 6.073874 6.524321 4.418476 5.182431 2.450621 3.099194 4.070403 2.779425 1.779185 0.000000 6.513550 4.533241 9.570267 9.122290 3.442799 2.112634 2.412096 3.968284 8.683634 4.785174 3.855354 2.183840 3.395383 1.101717 4.624343 2.612993 5.831705 5.006911 7.041924 6.374826 7.268493 4.781635 3.695786 4.895985 4.095207 2.498416 2.493150 4.208560 3.760020 0.000000 6.814208 5.386558 8.666130 8.550281 2.775943 2.128769 3.128265 4.212868 7.936830 5.376567 2.971011 2.181356 3.069868 1.107673 3.901021 2.977328 4.829095 4.612889 6.072262 5.900203 6.522808 5.181654 4.417156 4.071280 2.780830 2.450478 3.099182 3.760900 3.847830 1.779181 0.000000 9.005107 9.873295 4.814316 5.762213 2.720219 5.026705 7.264580 6.736498 4.637179 8.907241 2.591237 4.178763 4.077219 4.936202 2.201722 6.279910 1.093222 3.459560 2.148369 3.922856 3.414830 8.044612 8.461999 2.136101 2.624041 4.548768 4.799631 4.488632 4.458758 5.993834 4.820310 0.000000 9.876236 9.007696 5.762163 4.814248 2.720620 5.028299 6.738741 7.267044 4.637139 8.910105 4.179147 2.592582 4.937327 4.078299 2.201763 6.282073 3.459565 1.093213 3.922842 2.148331 3.414800 8.464778 8.047231 4.548797 4.799694 2.136541 2.626824 5.994811 4.821657 4.490046 4.458836 4.381478 0.000000 11.441521 12.137688 2.434692 3.979274 4.637024 7.339158 9.561102 9.165597 2.690692 11.330874 4.972116 5.947873 6.432624 7.009503 3.466623 8.649181 2.178731 3.923169 1.093202 3.440881 2.168162 10.488343 10.812296 4.453443 5.065882 5.990828 6.446412 6.916725 6.622313 7.972362 6.883523 2.488608 5.015559 0.000000 12.140232 11.443179 3.979260 2.434670 4.637230 7.340182 9.166990 9.563041 2.690690 11.333017 5.947756 4.973195 7.010398 6.433080 3.466634 8.650666 3.923167 2.178731 3.440879 1.093201 2.168162 10.814492 10.490122 5.990642 6.445317 4.453877 5.068684 7.972966 6.885306 6.917670 6.621386 5.015574 2.488558 4.328376 0.000000 C13H12Cl2N6O2 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 0 343.0840999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,21,22,23,16,1,2,10,8,7,5,6,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,22.1,23.1/rA:35ClClO1O1NNN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3s4;;s5;s5;s6s11;s6s12;s5;s6s7s8;s15;s15;s17;s18;s9s19s20;s1s8s10;s2s7s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6158361 0.0632403 0.0583466 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= 14535 NPrTT= 73670 LenC2= 11109 LenP2D= 34945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.50D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1899.70027864168 -1899.85390773911 -0.153629097434 -1900.10378419768 -0.249876458575 -1900.10277094444 0.001013253245 -1900.15498885765 -0.052217913214 -1900.15748642806 -0.002497570409 -1900.15848525917 -0.000998831104 -1900.15858140464 -0.000096145479 -1900.15859475567 -0.000013351026 -1900.15876598059 -0.000171224924 -1900.15876346179 0.000002518808 -1900.15876637232 -0.000002910535 -1900.15876614495 0.000000227370 -1900.15876658711 -0.000000442159 -1900.15876675053 -0.000000163417 -1900.15876675125 -0.000000000722 -1900.15876675153 -0.000000000281 -1900.15876675148 0.000000000053 -1900.15876675 18 1.893265097471e+03 -8.463073081553e+03 2.673110501538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211224. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.40D+03 3.04D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 4.86D+02 6.78D+00. 105 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.69D+00 1.97D-01. 105 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 6.37D-03 1.06D-02. 91 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.20D-06 2.35D-04. 25 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.29D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.49D-14 2.51D-08. 1 vectors produced by pass 7 Test12= 1.63D-14 1.00D-09 XBig12= 9.09D-17 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.958 0.023 206.515 -0.021 15.143 113.342 766.684 0.079 447.618 -0.079 69.100 220.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3280.300S 2017-10-15T23:42:16.000+02:00 -100.73171 -100.73171 -18.78569 -18.78568 -14.19762 -14.08839 -14.06753 -14.05349 -14.05348 -14.05124 -10.06168 -10.06167 -10.05966 -9.98923 -9.98273 -9.98272 -9.98219 -9.98218 -9.96616 -9.94029 -9.94027 -9.93628 -9.93626 -9.21071 -9.21068 -7.03681 -7.03681 -7.02327 -7.02326 -7.02146 -7.02145 -1.09221 -1.00532 -0.94400 -0.93698 -0.91233 -0.89279 -0.86295 -0.81358 -0.79702 -0.79392 -0.75853 -0.75335 -0.71302 -0.71227 -0.66335 -0.65411 -0.62386 -0.61726 -0.58222 -0.56722 -0.55690 -0.54955 -0.53021 -0.50737 -0.50500 -0.48142 -0.47820 -0.46277 -0.45514 -0.45211 -0.44317 -0.43329 -0.42513 -0.42320 -0.42060 -0.41676 -0.41076 -0.39374 -0.39006 -0.38990 -0.38504 -0.37106 -0.36865 -0.36111 -0.35146 -0.35105 -0.33175 -0.29951 -0.29261 -0.29189 -0.28986 -0.28451 -0.26234 -0.26080 -0.25749 -0.25232 -0.24693 -0.24500 -0.22565 -0.20852 -0.12519 -0.11381 -0.09646 -0.06860 -0.05142 -0.03674 -0.01853 0.02257 0.02334 0.04375 0.05224 0.05947 0.06762 0.07467 0.07636 0.08419 0.08475 0.10201 0.10387 0.11270 0.11899 0.12653 0.13179 0.13483 0.14807 0.14989 0.15399 0.16311 0.16434 0.16744 0.17458 0.18297 0.19574 0.19608 0.19968 0.20450 0.22200 0.22961 0.23172 0.23208 0.25314 0.25813 0.26780 0.26861 0.27110 0.27894 0.28780 0.29557 0.30088 0.30602 0.31432 0.31913 0.32361 0.32889 0.33395 0.34349 0.34379 0.34778 0.35130 0.35992 0.36429 0.37482 0.37777 0.38161 0.38529 0.39274 0.40874 0.41068 0.41697 0.42694 0.44743 0.45346 0.45560 0.47348 0.48191 0.48618 0.50787 0.50876 0.53147 0.53845 0.53883 0.54185 0.55259 0.56499 0.56987 0.57956 0.58924 0.60704 0.60932 0.61941 0.63199 0.64502 0.64721 0.66739 0.67633 0.68635 0.68986 0.69196 0.70141 0.70200 0.70602 0.70739 0.72516 0.73996 0.74359 0.75245 0.76687 0.76736 0.78267 0.82553 0.83048 0.85370 0.86156 0.87097 0.89672 0.90038 0.91334 0.91471 0.94838 0.95637 0.97098 0.98975 0.99611 1.01330 1.04845 1.07548 1.08209 1.09690 1.10662 1.10899 1.11404 1.13716 1.15120 1.18985 1.24790 1.25442 1.26916 1.30407 1.31731 1.32731 1.36533 1.39076 1.44020 1.44342 1.51818 1.55502 1.60679 1.75458 5.84345 5.85545 5.86345 5.87364 5.87785 5.88395 8.75430 8.86283 22.24967 22.34674 22.38704 22.39442 22.45915 22.52260 22.53754 22.54289 22.56697 22.59634 22.60669 22.69615 22.74705 31.35676 31.43035 31.45525 31.48563 31.50601 31.52526 41.46117 41.56786 217.65122 217.77713 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 Cl Cl O O N N N N 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 0.034403 0.034405 -0.228249 -0.228253 -0.165757 -0.115222 -0.009349 -0.009416 0.017013 0.116261 -0.403330 -0.403417 -0.389152 -0.388872 0.454083 0.195512 -0.328908 -0.328967 -0.385655 -0.385555 0.392022 -0.267266 -0.267281 0.244261 0.234180 0.244255 0.234175 0.279142 0.244420 0.279060 0.244452 0.243687 0.243613 0.284851 0.284854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N N N N N N C C C C C C C C C C C C C 0.034403 0.034405 -0.228249 -0.228253 -0.165757 -0.115222 -0.009349 -0.009416 0.017013 0.116261 0.075112 0.075013 0.134411 0.134639 0.454083 0.195512 -0.085221 -0.085354 -0.100804 -0.100701 0.392022 -0.267266 -0.267281 0.00000 -1.33434044e+00 4.65533953e-04 3.45605144e-03 4.15958333e+02 2.28102176e-02 2.06514773e+02 -2.08407597e-02 1.51434767e+01 1.13341703e+02 -5.4957 -3.7275 -0.0017 -0.0016 -0.0009 4.1140 5.9976 31.1549 37.9160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.7512 31.0810 37.9095 69.4062 76.5200 90.3047 106.8498 128.7459 133.9373 140.4037 146.2038 182.7899 213.3230 214.7433 230.3139 273.0692 277.4662 319.9990 331.5833 344.0937 392.9684 423.9524 427.5543 437.9694 478.2425 492.2263 500.7207 522.4605 560.3449 598.1552 618.5648 622.4723 625.5208 664.1115 665.1400 705.6437 731.3605 767.5516 781.5052 787.8653 791.0308 808.0865 827.1602 861.2803 878.2948 920.2186 963.0807 977.0891 978.3568 980.6317 991.0990 1047.1321 1078.0854 1078.1670 1082.2265 1099.1155 1122.4600 1153.1506 1178.3576 1183.2842 1188.0886 1203.5965 1216.7000 1235.4958 1244.8709 1267.3747 1270.3925 1295.9939 1309.4121 1341.6898 1346.5782 1360.8961 1361.9979 1365.1908 1386.3334 1393.9410 1400.0775 1450.3164 1469.5465 1479.0830 1479.9564 1490.6395 1492.1586 1509.3951 1564.2834 1576.6560 1621.5801 2953.1131 2957.9855 2992.9783 2993.7583 3044.8071 3045.5040 3088.2890 3088.8892 3158.8902 3159.7276 3182.4907 3185.3343 7.7660 8.3374 6.0266 8.7633 6.3648 6.4874 3.5488 5.7361 7.4812 14.1673 9.9880 10.6477 16.2704 3.6424 6.9734 1.8060 5.1576 6.3757 8.7501 2.7445 16.9149 3.0341 7.2515 7.6685 5.0389 3.3237 3.2190 5.4398 7.4639 5.3348 8.8194 2.3492 7.0698 4.5240 11.2624 5.4231 4.7173 5.4929 12.2373 7.5820 12.1334 1.3201 1.7945 1.5568 12.1387 3.9458 1.9250 1.3880 2.7372 1.3488 3.1156 2.4548 2.2521 2.1750 2.1798 2.9256 1.3750 7.0496 3.3428 5.3207 2.0096 1.9885 1.3027 2.4384 1.8930 1.2465 1.7540 4.7032 1.3956 3.0457 1.6091 1.6039 1.4480 1.5108 2.4850 10.6200 4.2135 4.1957 2.7060 1.0942 1.5238 1.1566 1.0916 2.9140 8.7853 7.7634 6.2822 1.0672 1.0684 1.0660 1.0681 1.0951 1.0963 1.0955 1.0966 1.0885 1.0882 1.0953 1.0965 0.0001 0.0047 0.0051 0.0249 0.0220 0.0312 0.0239 0.0560 0.0791 0.1645 0.1258 0.2096 0.4362 0.0990 0.2179 0.0793 0.2339 0.3847 0.5668 0.1915 1.5390 0.3213 0.7810 0.8667 0.6790 0.4745 0.4755 0.8749 1.3808 1.1246 1.9882 0.5363 1.6298 1.1756 2.9357 1.5910 1.4866 1.9066 4.4035 2.7729 4.4732 0.5079 0.7234 0.6804 5.5170 1.9686 1.0520 0.7807 1.5437 0.7642 1.8031 1.5859 1.5422 1.4897 1.5042 2.0823 1.0207 5.5232 2.7348 4.3893 1.6713 1.6972 1.1363 2.1930 1.7284 1.1796 1.6678 4.6543 1.4098 3.2303 1.7190 1.7501 1.5826 1.6589 2.8139 12.1581 4.8663 5.1997 3.4431 1.4103 1.9664 1.5141 1.4320 3.9116 12.6660 11.3704 9.7329 5.4836 5.5077 5.6260 5.6403 5.9815 5.9908 6.1560 6.1648 6.3994 6.4013 6.5363 6.5552 4.3147 2.3864 0.0389 0.7030 0.0085 0.8713 0.3568 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