Gaussian 09 GINC-KIMIK2104 CBGUSER 000155093 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25748.inp" -scrdir="/scratch/" chk=000155093.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155093 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 18 19 9 10 9 10 11 7 8 12 9 21 22 10 13 15 16 14 23 17 24 17 27 19 25 18 26 28 20 20 29 1.721 1.7212 1.2327 1.2299 1.4121 1.4152 1.4482 1.4918 1.3933 1.4003 1.5091 1.0967 1.0959 1.4787 1.3998 1.3894 1.3892 1.3951 1.0871 1.3946 1.0866 1.3933 1.0861 1.3949 1.0859 1.395 1.0863 1.0861 1.395 1.3948 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 7 7 8 6 6 6 9 9 21 6 6 10 3 3 5 4 4 5 5 5 15 6 6 14 8 8 17 12 12 17 11 11 19 11 11 18 13 13 14 1 1 16 2 2 15 18 18 19 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 8 12 12 9 21 22 21 22 22 10 13 13 5 7 7 5 8 8 15 16 16 14 23 23 17 24 24 17 27 27 19 25 25 18 26 26 14 28 28 16 20 20 15 20 20 19 29 29 123.1764 118.246 118.5556 119.6975 120.9018 119.2941 112.8204 109.8926 109.7729 107.6878 108.2929 108.2464 119.3752 120.4716 120.1514 125.7296 119.3769 114.8927 125.9321 117.4275 116.6072 119.5835 119.6331 120.7835 120.3887 120.3643 119.2466 119.8277 121.2845 118.8868 119.9945 119.9859 120.0185 119.609 122.1866 118.1027 119.6188 121.972 118.3263 120.0166 119.9861 119.9969 119.993 120.0224 119.9846 120.0011 119.999 119.9999 120.0043 119.996 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 21 21 22 22 6 6 13 13 6 6 10 10 5 5 16 16 5 5 15 15 6 6 23 23 8 8 24 24 12 12 27 27 11 11 25 25 11 11 26 26 1 1 16 16 2 2 15 15 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 4 8 4 8 15 16 15 16 9 21 22 9 21 22 10 13 10 13 14 23 14 23 3 5 3 5 3 5 4 5 4 5 17 24 17 24 19 25 19 25 18 26 18 26 17 27 17 27 14 28 14 28 13 28 13 28 2 20 2 20 1 20 1 20 19 29 19 29 18 29 18 29 -161.4924 18.8379 16.777 -162.8927 -166.539 11.3005 15.1967 -166.9639 -148.3467 31.6306 30.0042 -150.0185 32.0512 152.2371 -88.8215 -151.7288 -31.5429 87.3986 -2.5943 176.906 -178.8754 0.6249 -177.2256 2.5287 -0.9905 178.7638 140.8344 -39.4733 19.3906 -160.917 -97.453 82.2394 158.0217 -20.0074 -21.4802 160.4907 0.0687 179.69 179.5651 -0.8136 179.9863 3.7251 0.0093 -176.2519 -179.9931 3.3719 -0.0161 -176.6512 0.661 -179.7244 -179.096 0.5186 -0.4059 179.8079 179.9637 0.1775 0.0426 179.8288 -179.5719 0.2143 179.984 -0.0029 -3.603 176.4102 -179.958 0.0165 -3.2006 176.7738 179.9642 -0.0233 -0.0102 -179.9977 -179.9835 0.0041 0.0034 179.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 10731 NPrTT= 54401 LenC2= 9127 LenP2D= 29473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.87D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00337 0.00750 0.01320 0.01425 0.01581 0.01845 0.01969 0.02109 0.02120 0.02125 0.02153 0.02156 0.02159 0.02161 0.02165 0.02169 0.02173 0.02186 0.02196 0.02249 0.02284 0.03188 0.03901 0.04678 0.06719 0.10798 0.12040 0.15630 0.15869 0.16000 0.16001 0.16007 0.16011 0.16024 0.19027 0.22005 0.22537 0.23083 0.23503 0.23655 0.23807 0.24498 0.24821 0.24962 0.25003 0.25070 0.25736 0.26305 0.28254 0.29760 0.31578 0.32813 0.33433 0.33957 0.34144 0.35051 0.35113 0.35212 0.35220 0.35266 0.35268 0.35307 0.36619 0.39299 0.40359 0.41918 0.42043 0.42581 0.42808 0.45367 0.45657 0.46040 0.46405 0.46456 0.46560 0.47230 0.48132 0.50641 0.87535 0.91043 RFO step: Lambda=-4.67616649D-09. 1 2 0.00038836 0.00000009 0.00000024 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.43747 3.43756 2.37559 2.38097 2.69652 2.72515 2.75521 2.85579 2.67810 2.67440 2.87763 2.09643 2.09010 2.81300 2.68420 2.66739 2.66713 2.66561 2.07206 2.65687 2.06836 2.67924 2.07003 2.65610 2.06307 2.65651 2.06306 2.06867 2.66119 2.66157 2.06421 2.17910 2.05581 2.04811 2.10155 2.10377 2.07777 2.05003 1.92258 1.93976 1.84641 1.85857 1.83185 2.12572 2.10149 2.05596 2.11505 2.11252 2.05522 2.09390 2.14625 2.04290 2.08065 2.08418 2.11836 2.10410 2.08619 2.09289 2.09650 2.06263 2.12406 2.09789 2.09096 2.09433 2.06199 2.10935 2.11172 2.06165 2.10982 2.11162 2.08862 2.09770 2.09687 2.07423 2.06898 2.13997 2.07390 2.06964 2.13965 2.04472 2.11926 2.11921 3.08340 -0.08803 -0.03794 3.07381 3.13256 -0.02620 -0.02920 3.09522 -2.04747 1.09218 1.11283 -2.03070 -0.13588 1.97874 -2.28171 3.02097 -1.14759 0.87514 0.02260 -3.12372 -3.13402 0.00284 3.12515 -0.01714 -0.00139 3.13951 -3.00604 0.16534 1.12338 -1.98842 -0.81937 2.35202 -3.09827 0.06105 0.04794 -3.07593 -0.00216 3.14133 3.13489 -0.00481 -3.14022 -0.01520 0.00335 3.12837 -3.13693 -0.00955 0.00268 3.13006 -0.00075 3.13993 3.14154 -0.00097 0.00000 -3.13982 3.13963 -0.00019 0.00145 3.14127 -3.13922 0.00060 3.13613 -0.00659 0.01112 -3.13159 3.13730 -0.00595 0.00994 -3.13332 -3.14032 0.00151 0.00293 -3.13842 -3.13918 0.00217 0.00353 -3.13830 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00010 0.00012 0.00013 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00023 -0.00034 -0.00025 -0.00036 -0.00024 -0.00035 0.00007 0.00007 0.00007 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00006 -0.00006 0.00001 0.00000 0.00001 0.00004 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00006 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00037 0.00040 0.00023 0.00026 -0.00028 -0.00027 -0.00014 -0.00013 0.00002 -0.00006 -0.00011 -0.00019 0.00004 0.00003 0.00008 0.00012 0.00012 0.00016 0.00010 0.00005 0.00001 -0.00004 -0.00006 -0.00005 0.00003 0.00003 -0.00024 -0.00027 -0.00023 -0.00025 -0.00030 -0.00033 0.00001 0.00001 0.00006 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 0.00007 0.00003 0.00002 0.00005 -0.00007 -0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00008 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00005 0.00007 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00010 -0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00070 0.00084 0.00034 0.00048 -0.00058 -0.00058 -0.00021 -0.00021 0.00058 0.00053 0.00024 0.00020 0.00017 0.00019 0.00025 0.00022 0.00024 0.00029 0.00009 0.00004 0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00047 -0.00061 -0.00047 -0.00061 -0.00053 -0.00067 0.00008 0.00008 0.00013 0.00013 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 0.00001 0.00001 0.00005 0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 3.43749 3.43757 2.37561 2.38095 2.69644 2.72518 2.75518 2.85579 2.67812 2.67439 2.87766 2.09642 2.09011 2.81297 2.68421 2.66739 2.66714 2.66560 2.07205 2.65686 2.06836 2.67923 2.07003 2.65610 2.06307 2.65650 2.06306 2.06867 2.66119 2.66157 2.06421 2.17912 2.05578 2.04812 2.10153 2.10381 2.07775 2.05006 1.92256 1.93973 1.84642 1.85852 1.83192 2.12574 2.10150 2.05593 2.11502 2.11254 2.05524 2.09389 2.14627 2.04289 2.08074 2.08410 2.11834 2.10410 2.08618 2.09290 2.09649 2.06264 2.12406 2.09790 2.09097 2.09431 2.06200 2.10934 2.11172 2.06167 2.10982 2.11161 2.08862 2.09772 2.09685 2.07423 2.06899 2.13997 2.07390 2.06963 2.13966 2.04471 2.11927 2.11921 3.08410 -0.08719 -0.03761 3.07429 3.13198 -0.02678 -0.02942 3.09501 -2.04689 1.09272 1.11307 -2.03050 -0.13571 1.97894 -2.28146 3.02118 -1.14735 0.87543 0.02270 -3.12368 -3.13397 0.00284 3.12511 -0.01716 -0.00138 3.13953 -3.00651 0.16473 1.12291 -1.98903 -0.81990 2.35134 -3.09819 0.06113 0.04807 -3.07580 -0.00217 3.14131 3.13483 -0.00488 -3.14025 -0.01519 0.00336 3.12842 -3.13691 -0.00950 0.00266 3.13007 -0.00075 3.13992 3.14152 -0.00099 0.00001 -3.13982 3.13965 -0.00019 0.00144 3.14128 -3.13923 0.00061 3.13613 -0.00658 0.01109 -3.13162 3.13731 -0.00594 0.00992 -3.13334 -3.14031 0.00152 0.00294 -3.13842 -3.13920 0.00216 0.00351 -3.13832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002514 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.299298e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 18 19 9 10 9 10 11 7 8 12 9 21 22 10 13 15 16 14 23 17 24 17 27 19 25 18 26 28 20 20 29 1.819 1.8191 1.2571 1.26 1.4269 1.4421 1.458 1.5112 1.4172 1.4152 1.5228 1.1094 1.106 1.4886 1.4204 1.4115 1.4114 1.4106 1.0965 1.406 1.0945 1.4178 1.0954 1.4055 1.0917 1.4058 1.0917 1.0947 1.4082 1.4084 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 7 7 8 6 6 6 9 9 21 6 6 10 3 3 5 4 4 5 5 5 15 6 6 14 8 8 17 12 12 17 11 11 19 11 11 18 13 13 14 1 1 16 2 2 15 18 18 19 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 8 12 12 9 21 22 21 22 22 10 13 13 5 7 7 5 8 8 15 16 16 14 23 23 17 24 24 17 27 27 19 25 25 18 26 26 14 28 28 16 20 20 15 20 20 19 29 29 124.8533 117.7891 117.348 120.4101 120.537 119.0472 117.4579 110.1556 111.1402 105.7913 106.4884 104.9575 121.795 120.4067 117.7978 121.1837 121.0386 117.7552 119.9717 122.9712 117.0494 119.2122 119.4144 121.3732 120.5562 119.5298 119.9139 120.1204 118.18 121.6995 120.2004 119.8032 119.9964 118.1436 120.8568 120.9927 118.1239 120.8839 120.9871 119.6689 120.1895 120.1415 118.8448 118.5439 122.6112 118.8255 118.5815 122.593 117.1537 121.4244 121.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 11 11 9 9 11 11 9 9 10 10 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 21 21 22 22 6 6 13 13 6 6 10 10 5 5 16 16 5 5 15 15 6 6 23 23 8 8 24 24 12 12 27 27 11 11 25 25 11 11 26 26 1 1 16 16 2 2 15 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 3 7 3 7 4 8 4 8 15 16 15 16 9 21 22 9 21 22 10 13 10 13 14 23 14 23 3 5 3 5 3 5 4 5 4 5 17 24 17 24 19 25 19 25 18 26 18 26 17 27 17 27 14 28 14 28 13 28 13 28 2 20 2 20 1 20 1 20 19 29 19 29 18 29 18 176.6655 -5.0439 -2.174 176.1165 179.4825 -1.5012 -1.6733 177.343 -117.3115 62.5776 63.7606 -116.3503 -7.7856 113.3737 -130.7324 173.0887 -65.752 50.1419 1.2951 -178.9759 -179.5663 0.1627 179.0577 -0.9819 -0.0797 179.8806 -172.2335 9.4734 64.3652 -113.928 -46.9463 134.7606 -177.5176 3.4981 2.7466 -176.2376 -0.1237 179.9847 179.6159 -0.2757 -179.9214 -0.8706 0.1917 179.2426 -179.7328 -0.5472 0.1538 179.3394 -0.0428 179.9045 179.997 -0.0557 -0.0002 -179.8986 179.8874 -0.0109 0.0831 179.9815 -179.8641 0.0343 179.6868 -0.3777 0.6373 -179.4272 179.7541 -0.3412 0.5693 -179.5259 -179.9269 0.0866 0.168 -179.8184 -179.8619 0.1246 0.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397335 0.000000 4.864222 6.591260 0.000000 6.624464 4.842177 4.699336 0.000000 5.153219 5.152862 2.355122 2.357638 0.000000 7.735511 7.674337 3.547383 3.545357 2.829396 0.000000 6.683655 7.604166 2.371108 4.032943 2.462749 1.491770 0.000000 7.597939 6.693613 4.038957 2.318304 2.462498 1.393290 2.495208 0.000000 5.357732 6.334795 1.232746 3.625496 1.412062 2.499787 1.509081 2.864249 0.000000 6.348799 5.355399 3.619373 1.229902 1.415247 2.479698 2.858277 1.478671 2.486761 0.000000 3.991933 3.992146 2.849825 2.858217 1.448181 4.276277 3.782426 3.783403 2.454934 2.461616 0.000000 9.072829 8.955181 4.652024 4.705657 4.220924 1.400300 2.516312 2.410672 3.760456 3.762916 5.664084 0.000000 8.825628 7.199911 5.385972 2.784050 3.725810 2.424657 3.786203 1.399848 4.242566 2.495079 4.903050 2.788395 0.000000 10.121349 9.339767 5.855064 4.954179 5.061514 2.425657 3.796511 2.787884 4.888995 4.266506 6.464644 1.395148 2.414578 0.000000 4.510850 2.703511 4.085920 2.784945 2.452432 5.086471 4.907253 4.272594 3.663266 2.881562 1.389412 6.425897 5.093725 6.998248 0.000000 2.703391 4.510814 2.799837 4.111570 2.452891 5.127899 4.265591 4.903188 2.882073 3.675429 1.389227 6.499452 6.132610 7.468954 2.415814 0.000000 10.011168 8.547263 6.161029 4.165413 4.863080 2.800073 4.290750 2.417950 5.081990 3.773122 6.145624 2.414793 1.394588 1.393292 6.426701 7.311941 0.000000 1.720996 4.000298 4.025222 5.030040 3.730819 6.486996 5.658382 6.153868 4.251324 4.826806 2.406605 7.865550 7.298969 8.788946 2.789854 1.395041 8.540840 0.000000 4.000337 1.721153 5.005716 4.018721 3.730328 6.454115 6.156434 5.664034 4.815154 4.253309 2.406511 7.804694 6.450476 8.392380 1.394887 2.789661 7.796151 2.416089 0.000000 2.703710 2.703451 4.981041 4.992218 4.226967 7.054037 6.470653 6.472101 5.050988 5.058401 2.778786 8.438000 7.434528 9.195984 2.415980 2.416016 8.752181 1.394951 1.394848 0.000000 7.131632 8.390015 2.473071 5.065610 3.346516 2.131064 1.096689 3.356507 2.117953 3.860215 4.565160 2.659435 4.529632 4.034611 5.718982 4.895381 4.795178 6.255837 6.919247 7.147721 0.000000 6.661277 7.977536 2.927010 4.250552 2.890210 2.128975 1.095918 2.998950 2.125219 3.231288 4.092675 3.009940 4.243180 4.249238 5.288406 4.398229 4.745962 5.772043 6.475986 6.679277 1.776624 0.000000 9.408714 9.782164 4.811498 5.659010 4.866234 2.163691 2.737821 3.400036 4.119930 4.640736 6.292103 1.087082 3.875331 2.147127 7.187457 6.960818 3.394650 8.346366 8.536139 9.047988 2.475404 3.135719 0.000000 8.986079 6.726711 6.023189 2.541316 4.088119 3.415722 4.665846 2.172586 4.885382 2.729412 5.032105 3.874876 1.086629 3.391528 4.937519 6.345940 2.142372 7.378649 6.208780 7.319883 5.483480 5.081093 4.961724 0.000000 5.594947 2.818807 4.599791 2.329475 2.705200 4.909593 5.050786 3.890814 3.998133 2.632661 2.171847 6.154622 4.456053 6.526552 1.085875 3.410875 5.795333 3.874130 2.133498 3.386167 5.888736 5.526007 7.019204 4.148064 0.000000 2.822629 5.595667 2.369120 4.633863 2.702344 4.984683 3.872553 5.038386 2.636653 4.010803 2.169821 6.293664 6.369694 7.400474 3.410062 1.086287 7.432569 2.136414 3.874670 3.388358 4.384510 3.861047 6.605216 6.739379 4.327879 0.000000 11.137738 10.391886 6.743718 6.018516 6.118839 3.408771 4.668468 3.873983 5.849354 5.352586 7.530043 2.154229 3.399000 1.086107 8.072145 8.505808 2.152905 9.837901 9.465246 10.266557 4.735050 5.076265 2.469113 4.285533 7.583926 8.390558 0.000000 10.959079 9.096787 7.212056 4.839916 5.825283 3.886177 5.376769 3.403070 6.134895 4.646711 7.038405 3.399194 2.153727 2.152676 7.176198 8.259390 1.086106 9.440864 8.509148 9.550940 5.862640 5.807701 4.289597 2.462368 6.439939 8.441013 2.479654 0.000000 2.853038 2.852579 5.962578 5.973918 5.314922 8.141783 7.541064 7.542587 6.111355 6.118793 3.866741 9.524828 8.467996 10.272300 3.401951 3.402018 9.798518 2.155690 2.155636 1.087955 8.193922 7.728404 10.130397 8.297653 4.279654 4.282465 11.343566 10.571011 0.000000 0.5251322 0.1609748 0.1272579 -10.03942 -10.03581 -9.97540 -9.97484 -9.97446 -9.94377 -9.93617 -9.93403 -9.92853 -9.92831 -9.92695 -9.92616 -9.92612 -9.92513 -9.92358 -9.19874 -9.19837 -7.02425 -7.02387 -7.01055 -7.01019 -7.00993 -7.00955 -1.01356 -0.99754 -0.90719 -0.85213 -0.82716 -0.82268 -0.77861 -0.74908 -0.71918 -0.69851 -0.68642 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97447 1.00967 1.09001 0.92306 1.79486 1.79224 1.80174 0.22739 0.22762 0.22751 0.82943 0.79603 0.90956 0.76326 0.71447 0.94302 0.74382 1.22404 0.97447 1.00966 1.09006 0.92307 1.80146 1.78592 1.80146 0.22691 0.22808 0.22752 0.91281 0.71611 0.90603 0.89925 0.58400 0.93729 1.13250 0.85915 0.97685 0.85192 1.24523 1.14662 0.99723 0.34284 0.30598 0.31002 1.13248 0.85917 0.97426 0.85354 1.32443 1.07304 0.99803 0.40252 0.24350 0.32284 1.15920 0.83090 0.82328 0.75232 0.97218 0.99390 1.13119 0.15591 0.08887 0.39529 1.17432 0.81383 0.75683 0.35746 0.92883 0.91673 0.76986 -0.08470 -0.19930 0.16626 1.17413 0.81409 0.72393 0.69410 0.87370 0.92329 0.94631 0.10646 0.14943 0.27381 1.17425 0.81375 0.75029 0.46610 0.89911 0.93882 0.81497 -0.00404 -0.14839 0.22584 1.17450 0.81401 0.79400 0.25187 0.90803 0.82601 0.76381 0.08992 0.11755 0.12012 1.17444 0.81381 0.79109 0.25196 0.92106 0.83704 0.76774 0.13140 0.11278 0.13392 1.17431 0.81406 0.76463 0.25671 0.80353 0.95695 0.84391 -0.15530 -0.22593 0.16009 1.17434 0.81401 0.75228 0.53668 0.91792 0.94596 0.77348 0.06015 0.19901 0.23776 1.17436 0.81396 0.75598 0.54918 0.92473 0.95664 0.74313 0.03479 0.17333 0.21055 1.17440 0.81409 0.75977 0.50972 0.94803 0.92555 0.74544 0.15652 -0.03906 0.22750 1.17427 0.81398 0.75023 0.52164 0.92735 0.93444 0.79511 0.02353 0.14613 0.20888 1.17427 0.81398 0.74955 0.52477 0.90877 0.95053 0.79841 -0.02767 0.20250 0.21581 1.17437 0.81412 0.75554 0.52166 0.92974 0.93794 0.76277 0.03901 0.06884 0.23086 1.17433 0.81396 0.74873 0.63212 0.90016 0.86850 0.83951 -0.02364 -0.02874 0.23715 1.17434 0.81395 0.74870 0.63498 0.95082 0.82082 0.83614 0.00301 -0.05162 0.23614 1.17431 0.81401 0.74951 0.51755 0.95318 0.89053 0.79972 0.17179 -0.04255 0.19502 0.50851 0.22601 0.50723 0.21580 0.51941 0.23313 0.51428 0.20897 0.51082 0.20217 0.51177 0.20415 0.51931 0.23776 0.51898 0.23657 0.51139 0.21236 -4.5937 0.7153 0.2714 4.6570 -111.3021 -131.2999 -133.0363 -3.5088 1.9949 7.6860 13.9106 -6.0871 -7.8235 -3.5088 1.9949 7.6860 -265.3211 10.1875 5.0076 -98.8623 -2.4453 -9.8055 -53.1286 9.3618 7.4762 0.2541 -7331.4272 -2209.0551 -297.4984 21.7074 50.1367 51.2179 -28.8440 -9.6384 -68.3408 -1641.6258 -1459.7674 -434.4698 -39.1260 11.4254 2.5563 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 0 297.0719999999998 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553834 0.000000 5.202725 6.283152 0.000000 6.241336 5.195070 4.680857 0.000000 5.259006 5.255963 2.339677 2.341477 0.000000 7.863057 7.863894 3.747647 3.693811 2.893168 0.000000 7.125135 7.502647 2.423481 4.225344 2.525634 1.511219 0.000000 7.482040 7.084622 4.194141 2.417591 2.499581 1.417190 2.541730 0.000000 5.691216 6.232251 1.257109 3.667861 1.426937 2.593229 1.522779 2.938753 0.000000 6.232104 5.695318 3.676904 1.259954 1.442089 2.539154 2.966839 1.488577 2.543168 0.000000 4.092568 4.092561 2.766271 2.749089 1.457995 4.350792 3.857059 3.826537 2.470183 2.477333 0.000000 9.189064 9.209774 4.944814 4.857910 4.307645 1.415230 2.541654 2.441088 3.896288 3.821807 5.764778 0.000000 8.526749 7.843242 5.611320 2.844223 3.785109 2.462463 3.848156 1.420420 4.357363 2.491098 4.966106 2.823279 0.000000 10.051507 9.801521 6.184095 5.081618 5.154824 2.454052 3.839590 2.820537 5.045015 4.308343 6.570898 1.410578 2.441353 0.000000 4.628128 2.783904 3.796340 2.985594 2.475266 5.190403 4.808008 4.511502 3.527996 3.107365 1.411524 6.578660 5.487299 7.277769 0.000000 2.784304 4.628566 2.992048 3.764575 2.477704 5.189158 4.548490 4.784430 3.099644 3.530843 1.411385 6.565014 5.917454 7.425000 2.461449 0.000000 9.756284 9.186965 6.465948 4.249683 4.947475 2.843251 4.354364 2.449205 5.233781 3.790622 6.237382 2.451912 1.405954 1.417792 6.810594 7.148962 0.000000 1.819029 4.081609 4.122423 4.693013 3.752840 6.557642 5.898663 6.071189 4.409801 4.717100 2.416336 7.946530 7.130108 8.776093 2.809103 1.405763 8.418898 0.000000 4.081254 1.819081 4.728274 4.105915 3.751262 6.558426 6.097690 5.862041 4.715403 4.414580 2.416521 7.957281 6.783217 8.653575 1.405549 2.809492 8.138047 2.403589 0.000000 2.782098 2.782838 4.900393 4.871634 4.288619 7.181180 6.596197 6.563868 5.111812 5.114534 2.830627 8.594674 7.541697 9.357357 2.468198 2.468426 8.891902 1.408242 1.408440 0.000000 7.758556 7.646724 2.723951 4.868424 3.166028 2.160989 1.109384 3.225661 2.114011 3.654976 4.385434 2.890180 4.449356 4.204223 5.117690 5.195282 4.842158 6.459846 6.401368 7.016358 0.000000 7.272797 8.340856 2.626757 5.070996 3.295663 2.170878 1.106031 3.332729 2.120897 3.824027 4.517534 2.801932 4.541178 4.158052 5.622809 4.924418 4.871354 6.279039 6.829349 7.147362 1.757107 0.000000 9.662419 9.911322 5.104975 5.826095 4.952728 2.175965 2.745658 3.434909 4.246800 4.710533 6.395593 1.096485 3.919757 2.175928 7.262238 7.112446 3.444697 8.502154 8.625391 9.210387 2.869119 2.685294 0.000000 8.475433 7.499922 6.174581 2.485336 4.085707 3.439488 4.705007 2.164249 4.945498 2.654949 5.025165 3.917338 1.094530 3.446317 5.375303 5.977584 2.189048 7.058781 6.565178 7.350012 5.321554 5.446242 5.013809 0.000000 5.719815 2.919867 4.211319 2.836402 2.703964 4.999155 4.785100 4.266361 3.746263 3.002382 2.182892 6.313331 5.127823 6.920675 1.091729 3.451482 6.411890 3.900788 2.178930 3.455160 4.948594 5.736852 7.033377 4.997500 0.000000 2.920388 5.720261 2.825003 4.177267 2.708406 4.997762 4.307077 4.769734 2.993644 3.747723 2.183047 6.289270 5.923606 7.196847 3.451686 1.091722 7.041942 2.179058 3.901181 3.455251 5.080901 4.451260 6.755285 6.101277 4.355857 0.000000 11.080818 10.871424 7.107517 6.154894 6.224361 3.443620 4.714155 3.915941 6.020557 5.403713 7.650874 2.173850 3.434120 1.095413 8.361757 8.480505 2.182421 9.843001 9.742117 10.445613 4.976196 4.893296 2.501839 4.356803 7.982677 8.205728 0.000000 10.600860 9.871785 7.537818 4.908926 5.916777 3.937940 5.449046 3.443066 6.298437 4.663500 7.136840 3.443430 2.173237 2.183385 7.630010 8.047175 1.094694 9.271403 8.917485 9.695846 5.914793 5.946171 4.348141 2.531614 7.187837 7.962288 2.515127 0.000000 2.923765 2.924839 5.883299 5.853181 5.380951 8.273463 7.671019 7.638395 6.176166 6.178158 3.922959 9.686837 8.578678 10.438993 3.458226 3.458437 9.942272 2.186403 2.186556 1.092332 8.067883 8.198057 10.298935 8.331257 4.357936 4.357957 11.528771 10.719918 0.000000 0.5008218 0.1476772 0.1294747 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= 221 221 221 222 222 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 54401 LenC2= 9068 LenP2D= 29101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1700.71615636158 -1700.47259861218 0.243557749400 -1700.99599248142 -0.523393869240 -1701.07753164321 -0.081539161793 -1701.13696178106 -0.059430137844 -1701.14285139344 -0.005889612382 -1701.14361702973 -0.000765636289 -1701.14369417086 -0.000077141128 -1701.14371611652 -0.000021945661 -1701.14390726718 -0.000191150661 -1701.14390665470 0.000000612478 -1701.14390748261 -0.000000827916 -1701.14390759819 -0.000000115579 -1701.14390767921 -0.000000081019 -1701.14390768252 -0.000000003306 -1701.14390768275 -0.000000000229 -1701.14390768276 -0.000000000017 -1701.14390768272 0.000000000040 -1701.14390768 18 1.696132522932e+03 -7.339950254602e+03 2.276009532328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676232. IVT= 186152 IEndB= 186152 NGot= 2818572288 MDV= 2440384877 LenX= 2440384877 LenY= 2440329680 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80731954e+00 2.81433186e-01 1.06784507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027785485 0.031173396 0.008368736 0.014265159 -0.038800390 -0.009789300 0.027169950 0.016646737 -0.015230720 0.030415583 -0.036484976 0.015800223 0.026052833 -0.002170484 -0.000589584 -0.011766832 0.008382686 0.001938954 -0.003074315 -0.000302694 -0.006668869 0.007506508 0.004463617 -0.005888925 -0.032591173 -0.003070517 0.005959474 -0.037752707 0.018202873 -0.000169679 -0.013721634 0.000652871 -0.000476115 -0.003137918 0.008340079 -0.001047835 -0.001803914 -0.011957769 0.000026419 -0.010510262 0.005827660 -0.001625944 -0.001343715 -0.019206498 -0.012570650 0.005657014 0.018142613 0.012237099 -0.003192309 -0.012042576 0.000642936 -0.024749449 -0.026478830 -0.007649787 -0.012238292 0.033675872 0.009206828 0.019794359 -0.003767713 -0.000615661 0.001809908 0.004621222 0.000502636 0.000744395 0.003802418 0.008114534 -0.000763133 0.006361666 -0.000800849 0.006254531 -0.002832615 0.001864180 -0.003520776 -0.001547525 0.001958270 -0.002395773 0.002891575 -0.001678034 -0.006133093 0.001299464 -0.001255495 -0.003386955 -0.004981067 -0.000416553 0.004626524 -0.000841093 -0.000146287 0.038800390 0.013786185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1701.16877246959 -1701.16878724789 -0.000014778300 -1701.16878722873 0.000000019157 -1701.16878728719 -0.000000058454 -1701.16878732317 -0.000000035983 -1701.16878732515 -0.000000001983 -1701.16878732524 -0.000000000083 -1701.16878732519 0.000000000045 -1701.16878732526 -0.000000000066 -1701.16878733 9 1.694829473508e+03 -7.278725191242e+03 2.246302180426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676232. IVT= 186152 IEndB= 186152 NGot= 2818572288 MDV= 2440384877 LenX= 2440384877 LenY= 2440329680 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.713558 -100.713441 -18.770900 -18.770647 -14.081226 -10.040325 -10.038604 -9.985555 -9.985501 -9.980075 -9.955823 -9.947812 -9.945540 -9.940411 -9.938864 -9.937184 -9.937153 -9.935572 -9.933877 -9.932840 -9.192546 -9.192428 -7.018490 -7.018374 -7.004488 -7.004372 -7.004116 -7.003997 -0.996142 -0.977867 -0.888753 -0.834931 -0.816592 -0.799762 -0.766007 -0.744564 -0.719584 -0.698083 -0.685312 -0.678561 -0.624299 -0.605392 -0.571238 -0.568279 -0.560439 -0.513538 -0.504919 -0.476771 -0.467361 -0.459738 -0.445130 -0.442067 -0.421927 -0.414509 -0.409240 -0.404854 -0.396144 -0.393973 -0.389464 -0.380893 -0.372858 -0.367432 -0.362043 -0.349899 -0.341813 -0.329717 -0.328342 -0.321289 -0.293509 -0.282536 -0.276609 -0.263301 -0.256720 -0.251920 -0.249225 -0.240038 -0.229711 -0.228661 -0.109921 -0.076976 -0.067352 -0.060572 -0.059899 -0.044219 -0.008920 0.004117 0.064705 0.072890 0.074956 0.079639 0.093234 0.105310 0.112148 0.119166 0.128477 0.130435 0.137929 0.143472 0.153344 0.162347 0.164293 0.166595 0.181737 0.187516 0.195038 0.206223 0.215372 0.222124 0.239169 0.251667 0.253648 0.256049 0.270063 0.273129 0.279864 0.281597 0.292372 0.303862 0.306621 0.317075 0.330694 0.332534 0.335889 0.337019 0.343291 0.346409 0.355692 0.362296 0.366660 0.373451 0.376373 0.380298 0.385833 0.389116 0.394359 0.402839 0.406507 0.408881 0.428475 0.435175 0.443251 0.449239 0.451988 0.469596 0.473624 0.481964 0.498017 0.503112 0.507595 0.535616 0.539948 0.555734 0.583767 0.588072 0.592592 0.596506 0.603641 0.607136 0.631176 0.635800 0.641733 0.664480 0.678672 0.682383 0.691401 0.694427 0.699087 0.730454 0.755478 0.759531 0.784391 0.788298 0.810458 0.828266 0.844717 0.848123 0.875321 0.877993 0.890439 0.903997 0.924874 0.928340 0.967366 0.977149 0.987668 0.995502 1.023681 1.026624 1.053965 1.056824 1.073283 1.088637 1.121015 1.142985 1.164710 1.174571 1.201177 1.242287 1.275516 1.340145 1.403614 1.427947 1.444605 1.488403 1.677764 1.714394 5.862512 5.871019 5.889640 5.897722 5.902357 5.909750 8.770509 8.846485 22.234645 22.327344 22.434862 22.486836 22.502535 22.513146 22.551073 22.579235 22.627757 22.635926 22.656378 22.668084 22.681140 22.754082 22.758806 31.513058 41.533399 41.550628 217.666635 217.757358 137.016870 137.016869 29.116656 29.116615 22.044125 15.957029 15.955364 15.956207 15.956204 15.956341 15.954217 15.952158 15.954008 15.953848 15.955804 15.952617 15.954313 15.954489 15.954167 15.955658 21.398141 21.398133 20.478876 20.478874 20.497707 20.497711 20.497755 20.497756 2.368095 2.614777 2.238758 1.840299 1.553381 2.563896 2.176197 1.794189 1.709157 1.918608 2.085578 1.703831 1.659899 1.758775 1.643659 1.531364 1.826481 1.387333 1.493665 1.275340 1.289704 1.404636 1.422431 1.394885 1.510077 1.738974 1.554295 1.686575 1.729134 1.401753 1.747914 1.822132 1.563304 1.362798 1.535924 1.799312 1.565297 1.419046 1.476030 1.767716 1.818945 2.407331 2.402901 2.118998 1.380144 1.759088 1.788301 1.765868 1.923315 2.336121 1.838045 1.724399 1.418073 1.639048 1.779925 2.729315 2.198061 2.541358 1.746043 1.541303 1.442701 1.613335 1.601752 1.334532 1.464306 1.876892 1.397580 1.469064 1.624931 1.510811 1.749761 1.628361 1.093976 1.632201 1.579677 1.688667 1.287063 1.514065 1.474063 1.552458 1.315333 1.226176 1.539537 1.398123 1.388956 1.282214 1.552218 1.600222 1.572598 1.675290 1.634438 1.581963 1.977661 1.983505 1.776341 1.585221 1.610509 1.733961 1.773324 2.092550 2.214672 1.878209 1.971311 2.255008 1.906565 2.043471 1.855339 2.036528 1.905866 1.793819 1.775905 2.310249 2.476376 1.748586 2.521465 1.798111 1.924519 2.842413 2.324477 2.089456 1.907141 2.590109 2.519562 2.490733 1.945406 2.051672 2.164026 2.722819 3.001094 2.568890 2.468311 2.601930 2.690439 2.790021 3.018701 2.841929 2.862679 3.137362 2.589683 2.424153 2.544684 2.506353 2.672369 2.398929 2.846432 2.757748 2.630107 2.698891 2.904944 2.779868 2.812360 2.907915 2.841497 2.874889 2.951185 2.870845 2.881683 3.066394 2.938866 3.009360 3.021317 3.148046 2.684263 3.413437 2.817270 3.249021 3.151074 3.093413 2.941691 2.646187 2.766425 2.803879 3.095954 2.914114 2.890809 4.214071 5.172465 5.214371 16.518353 16.517120 16.537675 16.567315 16.560158 16.523197 34.840834 34.893379 57.408559 57.406887 57.404770 57.409152 57.404381 57.405731 57.402830 57.405315 57.398826 57.396754 57.398224 57.394361 57.394639 57.384858 57.383656 80.072258 105.843808 105.842617 561.884945 561.984539 1.694829473508D+03 PT4830.900S 2017-08-31T23:03:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.007803 0.008019 -0.168342 -0.183805 -0.303052 0.399881 -0.679234 0.069301 0.140197 0.064767 0.607042 -0.411587 -0.336658 -0.221953 -0.295561 -0.310918 -0.234853 -0.162070 -0.167279 -0.223076 0.265486 0.276971 0.247455 0.276750 0.287004 0.284077 0.242927 0.244455 0.276252 0.00000 -10.04032 -10.03860 -9.98556 -9.98550 -9.98008 -9.95582 -9.94781 -9.94554 -9.94041 -9.93886 -9.93718 -9.93715 -9.93557 -9.93388 -9.93284 -9.19255 -9.19243 -7.01849 -7.01837 -7.00449 -7.00437 -7.00412 -7.00400 -0.99614 -0.97787 -0.88875 -0.83493 -0.81659 -0.79976 -0.76601 -0.74456 -0.71958 -0.69808 -0.68531 -0.67856 -0.62430 -0.60539 -0.57124 -0.56828 -0.56044 -0.51354 -0.50492 -0.47677 -0.46736 -0.45974 -0.44513 -0.44207 -0.42193 -0.41451 -0.40924 -0.40485 -0.39614 -0.39397 -0.38946 -0.38089 -0.37286 -0.36743 -0.36204 -0.34990 -0.34181 -0.32972 -0.32834 -0.32129 -0.29351 -0.28254 -0.27661 -0.26330 -0.25672 -0.25192 -0.24922 -0.24004 -0.22971 -0.22866 -0.10992 -0.07698 -0.06735 -0.06057 -0.05990 -0.04422 -0.00892 0.00412 0.06470 0.07289 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0.17462 -0.80967 -0.00017 0.10813 0.59402 0.54184 -0.08389 0.64416 0.02508 -0.00822 -0.13029 0.01368 0.41601 0.16690 0.13558 0.03756 -0.44659 0.51749 0.62097 0.36162 0.22215 0.16787 -1.46535 1.31476 -1.56019 0.26058 0.90193 0.16339 0.07642 0.04397 0.30049 -0.16130 0.15111 0.09104 -3.74043 0.69231 0.21248 -2.34381 -0.06487 -0.24287 -0.60381 -0.07365 -0.01242 0.00022 -0.00091 0.07877 -0.00149 0.14445 0.00013 -0.38414 -0.00104 -0.08598 0.09997 -0.01316 0.00164 -0.00180 0.18380 -0.00058 -0.01002 -0.01422 -0.04792 0.00238 0.00587 -0.00124 -0.10312 -0.00120 -0.03361 -0.01351 -0.00133 -0.07850 -0.00019 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97473 1.01013 1.09036 0.92973 1.79642 1.79727 1.79373 0.22770 0.22791 0.22821 0.84386 0.85163 0.80636 0.83550 0.86458 0.79936 0.74384 1.22401 0.97472 1.01014 1.09036 0.92966 1.79960 1.79262 1.79520 0.22744 0.22830 0.22808 0.88441 0.79225 0.82521 0.89542 0.77702 0.82706 1.13254 0.85913 0.97730 0.86204 1.21203 1.14165 1.01931 0.32021 0.31138 0.35843 1.13254 0.85913 0.97667 0.86400 1.29321 1.06779 1.01054 0.39599 0.25213 0.35477 1.15927 0.83085 0.82206 0.78743 0.95802 0.98699 1.12328 0.15543 0.10928 0.43338 1.17438 0.81386 0.75502 0.40724 0.92336 0.88809 0.77408 -0.10616 -0.16179 0.14890 1.17417 0.81410 0.72233 0.69764 0.85736 0.92370 0.93920 0.08186 0.17285 0.23089 1.17430 0.81378 0.74651 0.51242 0.88904 0.91367 0.82263 -0.02442 -0.12167 0.19831 1.17458 0.81399 0.79433 0.27340 0.91614 0.81948 0.72918 0.08825 0.10487 0.15763 1.17455 0.81374 0.79143 0.28344 0.91041 0.82881 0.74097 0.13888 0.08878 0.16228 1.17436 0.81406 0.76291 0.32128 0.79418 0.89364 0.88248 -0.15860 -0.00806 -0.03724 1.17437 0.81405 0.75109 0.54780 0.91177 0.92162 0.78706 0.02241 0.18459 0.23150 1.17440 0.81398 0.75642 0.56555 0.92495 0.92678 0.75230 0.02556 0.17500 0.20917 1.17444 0.81412 0.75926 0.53129 0.94645 0.89511 0.75264 0.15083 -0.00012 0.20331 1.17435 0.81400 0.75388 0.52692 0.90814 0.85792 0.86185 0.03416 0.17574 0.21531 1.17435 0.81400 0.75384 0.52685 0.90027 0.87025 0.85741 0.01727 0.20487 0.19952 1.17440 0.81415 0.75485 0.54050 0.92718 0.90849 0.77359 0.03928 0.07898 0.22259 1.17449 0.81396 0.74919 0.65377 0.89016 0.83840 0.80975 -0.04961 0.08992 0.08666 1.17449 0.81396 0.74915 0.65399 0.91749 0.79823 0.82255 -0.05208 0.09595 0.08387 1.17435 0.81403 0.75148 0.54434 0.95237 0.83734 0.83664 0.16811 0.09073 0.07947 0.50050 0.22338 0.50238 0.22469 0.51473 0.24379 0.50902 0.21034 0.50859 0.21224 0.50851 0.21282 0.51489 0.24686 0.51452 0.24391 0.50650 0.20932 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.045333 -0.045337 -0.194021 -0.206772 -0.365996 0.383013 -0.614108 0.075435 0.128158 0.066706 0.560994 -0.346265 -0.324106 -0.227335 -0.322266 -0.318622 -0.234018 -0.056672 -0.057603 -0.248857 0.276114 0.272936 0.241474 0.280642 0.279164 0.278667 0.238253 0.241575 0.284180 0.00000 -2.31616369e+00 3.09297644e-01 -1.25799669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8871 0.7862 -0.3198 5.9480 -110.7832 -135.6614 -130.3801 -5.0117 0.9836 0.7386 14.8251 -10.0532 -4.7719 -5.0117 0.9836 0.7386 -293.4005 12.4914 -16.8088 -105.5289 0.9224 2.0458 -68.7457 8.2908 4.4915 9.8215 -7499.6951 -1724.4645 -959.0157 104.0754 -78.2052 116.0805 -181.2819 -19.6791 -197.2468 -1607.9264 -1634.5909 -430.4799 -157.7530 -5.0563 43.2617 0 -1701.1687873 4.679E-9 7.146E-6 11.0220658,-7.4743075,-3.5477583,-3.7260421,0.7312798,0.5491426 C01 [X(C15H9Cl2N1O2)] -2.3161637 0.3092976 -0.1257997 @ 0.000000002 0.000004124 0.000007818 0.000004109 0.000003987 -0.000001379 0.000002945 -0.000005610 0.000001408 -0.000006145 0.000013540 -0.000010943 0.000006612 0.000025553 0.000013527 -0.000017829 0.000014703 -0.000003239 -0.000003638 0.000009762 -0.000003976 0.000010568 -0.000008865 -0.000003029 0.000006499 -0.000002855 -0.000005838 -0.000004934 -0.000023478 0.000005849 -0.000017506 -0.000010673 -0.000011088 0.000002997 -0.000002691 0.000000085 0.000006607 -0.000001600 -0.000003406 0.000001432 -0.000010172 -0.000002177 0.000008045 0.000004165 0.000004549 0.000005488 0.000004212 0.000005568 -0.000000528 0.000000213 -0.000003388 -0.000005749 0.000000469 -0.000000311 -0.000002912 0.000007194 0.000002820 0.000003245 0.000002798 0.000002982 -0.000000678 -0.000010402 -0.000000107 -0.000000552 -0.000004949 0.000010896 0.000000151 -0.000003847 0.000000244 -0.000000935 -0.000003349 -0.000004438 0.000003647 0.000004156 -0.000001076 -0.000001065 -0.000000599 0.000004753 0.000000222 -0.000005417 -0.000002363 -0.000000178 -0.000003630 -0.000006037 0.000000075 0.000003262 0.000002295 297.0719999999998 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000155093 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4680.inp" -scrdir="/scratch/" chk=000155093-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155093 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000096 0.000035 0.030645 0.007939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.611901e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.4247169869 234 540 234 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 297.0719999999998 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553834 0.000000 5.202725 6.283152 0.000000 6.241336 5.195070 4.680857 0.000000 5.259006 5.255962 2.339677 2.341477 0.000000 7.863058 7.863894 3.747648 3.693811 2.893168 0.000000 7.125135 7.502646 2.423481 4.225345 2.525635 1.511220 0.000000 7.482040 7.084622 4.194141 2.417591 2.499581 1.417190 2.541730 0.000000 5.691216 6.232252 1.257109 3.667861 1.426938 2.593229 1.522778 2.938752 0.000000 6.232105 5.695318 3.676905 1.259954 1.442089 2.539155 2.966839 1.488577 2.543168 0.000000 4.092568 4.092561 2.766272 2.749090 1.457995 4.350793 3.857059 3.826537 2.470183 2.477333 0.000000 9.189064 9.209775 4.944815 4.857910 4.307646 1.415230 2.541655 2.441088 3.896289 3.821808 5.764779 0.000000 8.526749 7.843242 5.611321 2.844223 3.785109 2.462462 3.848157 1.420420 4.357363 2.491098 4.966106 2.823279 0.000000 10.051507 9.801521 6.184095 5.081618 5.154824 2.454051 3.839591 2.820537 5.045015 4.308343 6.570898 1.410578 2.441352 0.000000 4.628128 2.783904 3.796340 2.985595 2.475266 5.190403 4.808008 4.511502 3.527997 3.107365 1.411524 6.578661 5.487300 7.277769 0.000000 2.784304 4.628567 2.992048 3.764575 2.477704 5.189158 4.548489 4.784429 3.099644 3.530843 1.411385 6.565014 5.917454 7.425000 2.461450 0.000000 9.756285 9.186966 6.465949 4.249684 4.947475 2.843251 4.354365 2.449206 5.233781 3.790623 6.237383 2.451912 1.405954 1.417791 6.810595 7.148963 0.000000 1.819029 4.081609 4.122423 4.693013 3.752839 6.557642 5.898662 6.071189 4.409801 4.717100 2.416336 7.946529 7.130108 8.776093 2.809103 1.405763 8.418898 0.000000 4.081255 1.819081 4.728273 4.105916 3.751262 6.558426 6.097690 5.862041 4.715403 4.414580 2.416520 7.957281 6.783217 8.653575 1.405549 2.809492 8.138048 2.403588 0.000000 2.782098 2.782839 4.900393 4.871634 4.288619 7.181181 6.596197 6.563868 5.111812 5.114534 2.830627 8.594674 7.541697 9.357357 2.468198 2.468426 8.891903 1.408242 1.408441 0.000000 7.758556 7.646723 2.723951 4.868424 3.166028 2.160989 1.109383 3.225660 2.114011 3.654975 4.385434 2.890180 4.449356 4.204222 5.117690 5.195282 4.842158 6.459845 6.401368 7.016358 0.000000 7.272798 8.340856 2.626758 5.070996 3.295663 2.170879 1.106031 3.332729 2.120897 3.824027 4.517534 2.801932 4.541178 4.158052 5.622810 4.924417 4.871355 6.279039 6.829349 7.147362 1.757107 0.000000 9.662420 9.911322 5.104976 5.826095 4.952728 2.175966 2.745659 3.434909 4.246801 4.710534 6.395594 1.096485 3.919757 2.175928 7.262239 7.112446 3.444697 8.502154 8.625391 9.210387 2.869119 2.685295 0.000000 8.475434 7.499922 6.174581 2.485336 4.085707 3.439487 4.705007 2.164249 4.945498 2.654949 5.025165 3.917337 1.094530 3.446317 5.375304 5.977583 2.189048 7.058781 6.565179 7.350012 5.321554 5.446242 5.013809 0.000000 5.719816 2.919867 4.211319 2.836403 2.703964 4.999155 4.785100 4.266361 3.746263 3.002382 2.182892 6.313331 5.127823 6.920675 1.091730 3.451482 6.411891 3.900787 2.178930 3.455160 4.948594 5.736852 7.033377 4.997500 0.000000 2.920388 5.720260 2.825002 4.177267 2.708406 4.997762 4.307077 4.769734 2.993644 3.747724 2.183047 6.289270 5.923606 7.196847 3.451686 1.091722 7.041943 2.179057 3.901180 3.455250 5.080901 4.451260 6.755285 6.101277 4.355857 0.000000 11.080818 10.871424 7.107516 6.154894 6.224361 3.443619 4.714155 3.915941 6.020556 5.403713 7.650874 2.173849 3.434119 1.095413 8.361757 8.480504 2.182421 9.843000 9.742117 10.445613 4.976195 4.893296 2.501838 4.356803 7.982677 8.205728 0.000000 10.600860 9.871785 7.537818 4.908925 5.916777 3.937940 5.449047 3.443066 6.298437 4.663500 7.136840 3.443430 2.173237 2.183385 7.630010 8.047175 1.094693 9.271402 8.917485 9.695846 5.914793 5.946171 4.348141 2.531613 7.187837 7.962288 2.515127 0.000000 2.923764 2.924839 5.883299 5.853181 5.380951 8.273464 7.671019 7.638394 6.176166 6.178158 3.922959 9.686837 8.578678 10.438992 3.458225 3.458438 9.942273 2.186403 2.186556 1.092332 8.067882 8.198057 10.298935 8.331256 4.357936 4.357956 11.528771 10.719918 0.000000 C15H9Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:14,17,12,13,7,20,15,16,6,19,18,11,8,9,10,2,1,5,3,4/E:(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s11;s11;s13s14;s1s16;s2s15;s18s19;s7;s7;s12;s13;s15;s16;s14;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5008218 0.1476771 0.1294747 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= 10731 NPrTT= 54401 LenC2= 9068 LenP2D= 29101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1700.76618031727 -1700.41959524816 0.346585069106 -1701.03006690273 -0.610471654571 -1701.10670336758 -0.076636464851 -1701.16126473361 -0.054561366030 -1701.16766761200 -0.006402878387 -1701.16860109280 -0.000933480802 -1701.16866842057 -0.000067327763 -1701.16869282048 -0.000024399916 -1701.16877659449 -0.000083774013 -1701.16877521922 0.000001375278 -1701.16877704166 -0.000001822442 -1701.16877701645 0.000000025208 -1701.16877711218 -0.000000095735 -1701.16877711784 -0.000000005653 -1701.16877711807 -0.000000000229 -1701.16877711806 0.000000000004 -1701.16877711806 0.000000000006 -1701.16877712 18 1.694829623374e+03 -7.278725538716e+03 2.246302421238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384677548. IVT= 187468 IEndB= 187468 NGot= 2818572288 MDV= 2440383561 LenX= 2440383561 LenY= 2440328364 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498982. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.35D-14 1.11D-09 XBig12= 5.06D+02 1.16D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.35D-14 1.11D-09 XBig12= 1.30D+02 2.12D+00. 87 vectors produced by pass 2 Test12= 1.35D-14 1.11D-09 XBig12= 8.56D-01 1.88D-01. 87 vectors produced by pass 3 Test12= 1.35D-14 1.11D-09 XBig12= 1.12D-03 5.07D-03. 82 vectors produced by pass 4 Test12= 1.35D-14 1.11D-09 XBig12= 2.66D-07 6.24D-05. 19 vectors produced by pass 5 Test12= 1.35D-14 1.11D-09 XBig12= 4.71D-11 6.68D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.11D-09 XBig12= 1.17D-14 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.822 -0.476 183.678 -1.553 -12.249 123.939 455.557 6.900 393.003 -12.396 -55.141 245.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971S 2017-08-31T23:06:18.000+02:00 -100.71356 -100.71343 -18.77090 -18.77065 -14.08123 -10.04033 -10.03861 -9.98556 -9.98550 -9.98007 -9.95581 -9.94780 -9.94554 -9.94041 -9.93886 -9.93718 -9.93715 -9.93557 -9.93388 -9.93283 -9.19255 -9.19242 -7.01849 -7.01836 -7.00449 -7.00436 -7.00412 -7.00399 -0.99614 -0.97787 -0.88875 -0.83493 -0.81659 -0.79976 -0.76601 -0.74456 -0.71958 -0.69808 -0.68531 -0.67856 -0.62430 -0.60539 -0.57124 -0.56828 -0.56044 -0.51353 -0.50492 -0.47677 -0.46736 -0.45974 -0.44513 -0.44207 -0.42192 -0.41451 -0.40924 -0.40485 -0.39615 -0.39398 -0.38947 -0.38089 -0.37286 -0.36743 -0.36204 -0.34990 -0.34181 -0.32971 -0.32834 -0.32129 -0.29351 -0.28253 -0.27661 -0.26330 -0.25672 -0.25192 -0.24922 -0.24004 -0.22971 -0.22866 -0.10992 -0.07697 -0.06735 -0.06057 -0.05990 -0.04422 -0.00892 0.00412 0.06471 0.07291 0.07497 0.07965 0.09323 0.10532 0.11214 0.11916 0.12847 0.13044 0.13793 0.14348 0.15334 0.16234 0.16430 0.16659 0.18174 0.18751 0.19504 0.20625 0.21537 0.22212 0.23919 0.25167 0.25367 0.25606 0.27008 0.27318 0.27990 0.28162 0.29236 0.30388 0.30660 0.31708 0.33068 0.33254 0.33589 0.33701 0.34328 0.34640 0.35568 0.36230 0.36668 0.37342 0.37638 0.38032 0.38587 0.38914 0.39437 0.40283 0.40655 0.40891 0.42847 0.43518 0.44323 0.44924 0.45199 0.46959 0.47363 0.48196 0.49802 0.50311 0.50758 0.53560 0.53992 0.55573 0.58372 0.58807 0.59259 0.59651 0.60364 0.60712 0.63115 0.63580 0.64173 0.66450 0.67867 0.68238 0.69142 0.69443 0.69903 0.73048 0.75548 0.75953 0.78437 0.78829 0.81045 0.82825 0.84471 0.84814 0.87533 0.87798 0.89043 0.90399 0.92488 0.92835 0.96735 0.97714 0.98776 0.99549 1.02367 1.02660 1.05398 1.05682 1.07330 1.08862 1.12105 1.14301 1.16458 1.17456 1.20112 1.24231 1.27555 1.34013 1.40361 1.42795 1.44463 1.48840 1.67776 1.71438 5.86253 5.87104 5.88968 5.89772 5.90236 5.90979 8.77052 8.84649 22.23465 22.32735 22.43486 22.48684 22.50254 22.51315 22.55107 22.57924 22.62776 22.63593 22.65638 22.66809 22.68114 22.75408 22.75881 31.51306 41.53340 41.55063 217.66664 217.75736 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.045293 -0.045331 -0.194016 -0.206732 -0.365888 0.382962 -0.614143 0.075449 0.128099 0.066660 0.560987 -0.346232 -0.324027 -0.227332 -0.322258 -0.318492 -0.234050 -0.056799 -0.057624 -0.248828 0.276115 0.272933 0.241447 0.280593 0.279176 0.278613 0.238242 0.241603 0.284164 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 Cl Cl O O N C C C C C C C C C C C C C C C -0.045293 -0.045331 -0.194016 -0.206732 -0.365888 0.382962 -0.065095 0.075449 0.128099 0.066660 0.560987 -0.104785 -0.043433 0.010911 -0.043082 -0.039879 0.007553 -0.056799 -0.057624 0.035336 0.00000 -2.32715195e+00 -1.54838152e-01 1.92725350e-01 2.73822209e+02 -4.75859684e-01 1.83677501e+02 -1.55289510e+00 -1.22486929e+01 1.23938709e+02 -10.6425 -6.4588 -0.0010 0.0022 0.0027 2.2683 15.5536 23.8418 42.2779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6457 23.8174 42.2436 55.1623 103.9986 127.2533 148.0534 159.5011 199.2674 207.5818 236.1541 245.0349 288.9557 301.8930 374.9467 377.8032 408.4451 417.0400 425.8406 461.5924 470.6089 513.6427 518.7846 534.8761 545.3165 593.2021 625.9156 654.3040 675.4359 690.5566 724.5590 737.9222 757.4408 796.3039 851.6970 861.1904 870.2490 880.4478 885.2963 894.1735 945.1047 980.2180 983.2899 992.8495 1009.0743 1037.6576 1091.8499 1099.9058 1103.2026 1122.4752 1175.5491 1190.1117 1204.6730 1214.7299 1234.8649 1253.8284 1257.9856 1318.5847 1330.3799 1377.3217 1397.0914 1415.4098 1420.9101 1431.5855 1447.4853 1484.0451 1571.4035 1582.9487 1596.3082 1605.0787 1613.9819 1634.1471 2982.7245 3039.8587 3127.9358 3144.8983 3158.8234 3174.0668 3186.6440 3189.0782 3191.8970 6.2978 8.3935 4.6867 9.3646 11.2336 4.0427 18.6010 8.0703 4.7275 3.3278 7.7625 5.9348 7.9246 6.3109 12.6615 11.0140 8.9590 3.6660 7.7111 3.1548 4.8016 5.0573 6.3868 7.9902 5.6066 4.3067 5.3697 5.0749 2.8653 4.5176 6.6720 2.0811 9.9273 1.9321 4.3593 1.9070 1.5051 1.4075 1.3855 3.8497 2.3069 6.6024 1.4268 5.8640 1.3411 2.2344 2.0204 2.0488 1.7319 2.6527 1.1011 2.0847 1.4090 2.4100 2.5430 1.2231 2.0537 4.5039 1.7996 10.9725 7.2475 2.8123 1.1267 3.4221 2.5696 2.5605 8.2928 8.4939 7.6929 8.3544 7.5756 10.2864 1.0650 1.0933 1.0879 1.0899 1.0940 1.1000 1.0937 1.0938 1.0944 0.0008 0.0028 0.0049 0.0168 0.0716 0.0386 0.2402 0.1210 0.1106 0.0845 0.2551 0.2099 0.3898 0.3389 1.0488 0.9262 0.8806 0.3757 0.8239 0.3960 0.6266 0.7861 1.0128 1.3468 0.9823 0.8929 1.2395 1.2801 0.7702 1.2693 2.0637 0.6677 3.3557 0.7219 1.8631 0.8333 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