Gaussian 09 GINC-KIMIK2080 CBGUSER 000018704 EM64L-G09RevD.01 25-Apr-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 227.00049999999987 0 1 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13656.inp" -scrdir="/scratch/" chk=000018704.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 13 12 14 6 7 11 22 11 8 11 15 9 10 16 17 18 12 19 13 20 14 14 21 1.7288 1.7288 1.4268 1.361 1.3579 0.981 1.2242 1.5188 1.5143 1.0978 1.3948 1.3949 1.0959 1.0952 1.0944 1.3949 1.0877 1.395 1.0866 1.3949 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 3 3 3 8 8 11 3 3 9 6 6 6 16 16 17 7 7 12 7 7 13 4 4 5 1 1 9 10 10 14 2 2 12 3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 22 8 11 15 11 15 15 9 10 10 16 17 18 17 18 18 12 19 19 13 20 20 5 6 6 9 14 14 14 21 21 12 13 13 117.0708 111.8878 108.0066 108.4624 111.6526 111.2731 109.4431 108.0241 120.035 119.9658 119.9992 110.9037 110.5981 111.6611 106.9103 108.0298 108.571 120.0078 119.8814 120.108 119.9931 120.3181 119.6888 122.9705 112.2677 124.7545 117.8217 122.1854 119.993 120.0031 119.0038 120.9931 122.1773 117.8188 120.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 22 22 3 3 3 11 11 11 15 15 15 3 3 8 8 15 15 3 3 10 10 3 3 9 9 7 7 19 19 7 7 20 20 1 1 9 9 10 10 21 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 7 7 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 11 15 9 10 5 6 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 12 19 12 19 13 20 13 20 1 14 1 14 14 21 14 21 2 13 2 13 2 12 2 12 120.5067 -118.7814 0.1337 60.0031 -120.0001 -0.3801 -179.4389 60.233 -58.2032 -179.2241 -58.7071 -177.1433 61.8358 -178.0188 63.545 -57.4759 176.784 -2.255 -64.549 116.412 55.6052 -123.4337 179.9912 0.5966 -0.0056 -179.4002 -179.9999 0.0388 -0.0031 -179.9644 179.9769 0.0056 -0.6299 179.3988 0.0117 -179.9776 179.9733 -0.016 -0.011 -179.9669 179.9589 0.0031 -179.9695 -0.0117 0.0196 179.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5165 LenP2D= 17051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.74D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00353 0.00611 0.01951 0.02138 0.02155 0.02156 0.02157 0.02159 0.02163 0.02175 0.02248 0.02269 0.02757 0.03978 0.04767 0.05694 0.05867 0.06052 0.08096 0.14161 0.15472 0.15882 0.15918 0.16019 0.16117 0.16293 0.16829 0.18030 0.20444 0.22561 0.22770 0.24509 0.24640 0.24998 0.25031 0.26017 0.27602 0.30537 0.30915 0.32591 0.34014 0.34179 0.34264 0.34395 0.34862 0.35154 0.35309 0.38189 0.39831 0.42102 0.42423 0.43466 0.46561 0.46759 0.48009 0.49596 0.51165 0.58235 0.93207 RFO step: Lambda=-2.22099982D-09. 1 2 0.00047810 0.00000026 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.42617 3.42170 2.78049 2.65686 2.65167 1.88263 2.35030 2.89754 2.90987 2.09009 2.67495 2.67620 2.08319 2.08317 2.08605 2.66736 2.06522 2.65543 2.06546 2.66009 2.67145 2.06672 2.06980 1.92045 1.84865 1.93014 1.92493 1.92108 1.93836 1.90060 2.17307 2.00760 2.10243 1.92029 1.91029 1.92754 1.90273 1.90424 1.89842 2.07529 2.13767 2.07022 2.08987 2.07900 2.11431 2.15196 1.91778 2.21283 2.05502 2.11463 2.11353 2.10124 2.10011 2.08183 2.12426 2.07491 2.08401 2.98364 -1.21855 0.88480 -0.02265 3.13249 -0.01872 3.08723 1.04650 -1.04391 -3.13349 -1.04045 -3.13086 1.06274 3.13657 1.04616 -1.04342 2.37427 -0.80452 -1.87225 1.23215 0.25647 -2.92232 -3.12615 0.02030 0.00119 -3.13554 3.12782 -0.01787 -0.00082 3.13668 -3.14148 0.00016 -0.00455 3.13709 -0.00092 3.13928 -3.13833 0.00186 0.00086 3.13977 -3.14078 -0.00187 3.14123 0.00225 0.00102 -3.13796 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 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00006 -0.00006 -0.00004 0.00002 0.00003 0.00004 0.00006 0.00006 0.00001 0.00003 0.00003 0.00004 0.00006 0.00006 0.00111 0.00111 0.00114 0.00115 0.00110 0.00110 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 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 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00007 0.00003 0.00006 0.00005 0.00010 0.00000 -0.00002 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00013 0.00013 0.00013 0.00010 0.00011 0.00009 0.00009 0.00007 0.00000 -0.00005 -0.00004 -0.00010 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00006 0.00007 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00006 0.00002 0.00000 0.00013 0.00018 0.00018 0.00011 0.00015 0.00015 0.00015 0.00019 0.00019 0.00123 0.00122 0.00125 0.00123 0.00119 0.00117 0.00001 -0.00003 -0.00005 -0.00010 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00006 0.00007 0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 3.42617 3.42170 2.78047 2.65687 2.65167 1.88261 2.35030 2.89755 2.90984 2.09010 2.67495 2.67619 2.08319 2.08317 2.08604 2.66736 2.06522 2.65544 2.06546 2.66008 2.67144 2.06671 2.06980 1.92043 1.84866 1.93017 1.92496 1.92106 1.93832 1.90060 2.17308 2.00761 2.10242 1.92030 1.91028 1.92755 1.90270 1.90427 1.89842 2.07529 2.13768 2.07021 2.08989 2.07900 2.11429 2.15197 1.91774 2.21285 2.05501 2.11463 2.11354 2.10123 2.10009 2.08186 2.12426 2.07491 2.08401 2.98362 -1.21857 0.88480 -0.02266 3.13255 -0.01871 3.08723 1.04664 -1.04373 -3.13332 -1.04034 -3.13071 1.06289 3.13672 1.04635 -1.04323 2.37550 -0.80330 -1.87100 1.23338 0.25765 -2.92115 -3.12614 0.02026 0.00114 -3.13564 3.12779 -0.01789 -0.00079 3.13671 -3.14147 0.00019 -0.00450 3.13716 -0.00090 3.13927 -3.13832 0.00186 0.00089 3.13981 -3.14077 -0.00185 3.14120 0.00221 0.00101 -3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002693 0.000478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.261141e-09 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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 13 12 14 6 7 11 22 11 8 11 15 9 10 16 17 18 12 19 13 20 14 14 21 1.8131 1.8107 1.4714 1.4059 1.4032 0.9962 1.2437 1.5333 1.5398 1.106 1.4155 1.4162 1.1024 1.1024 1.1039 1.4115 1.0929 1.4052 1.093 1.4077 1.4137 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 3 3 3 8 8 11 3 3 9 6 6 6 16 16 17 7 7 12 7 7 13 4 4 5 1 1 9 10 10 14 2 2 12 3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 22 8 11 15 11 15 15 9 10 10 16 17 18 17 18 18 12 19 19 13 20 20 5 6 6 9 14 14 14 21 21 12 13 13 118.5905 110.0336 105.92 110.589 110.2904 110.0696 111.0596 108.8965 124.508 115.0273 120.4602 110.0244 109.4517 110.44 109.0183 109.1052 108.7713 118.9053 122.4793 118.6148 119.7405 119.1177 121.1413 123.2981 109.8805 126.7857 117.7441 121.1595 121.0964 120.3925 120.3275 119.28 121.7111 118.8838 119.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 22 22 3 3 3 11 11 11 15 15 15 3 3 8 8 15 15 3 3 10 10 3 3 9 9 7 7 19 19 7 7 20 20 1 1 9 9 10 10 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 7 7 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 11 15 9 10 5 6 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 12 19 12 19 13 20 13 20 1 14 1 14 14 21 14 21 2 13 2 13 2 12 2 170.9502 -69.8178 50.6952 -1.298 179.4786 -1.0729 176.8853 59.9601 -59.8116 -179.5358 -59.6134 -179.3851 60.8907 179.7124 59.9407 -59.7835 136.0355 -46.0955 -107.2722 70.5968 14.6944 -167.4366 -179.1155 1.1629 0.0682 -179.6534 179.2108 -1.0236 -0.0468 179.7188 -179.9933 0.0093 -0.2608 179.7418 -0.0526 179.8672 -179.8133 0.1065 0.0493 179.8956 -179.9533 -0.1071 179.9793 0.1286 0.0586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.00049999999987 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236385 0.000000 5.064021 5.878629 0.000000 6.538718 8.505600 3.600093 0.000000 5.932880 7.802935 2.686974 2.269770 0.000000 5.453293 6.656820 1.426803 2.386506 2.430076 0.000000 3.987056 4.517772 1.360976 4.525789 3.664773 2.378120 0.000000 6.814355 7.616106 2.383718 2.951162 3.451980 1.518754 3.414749 0.000000 2.680583 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97455 1.00966 1.09124 0.91967 1.80226 1.78440 1.80196 0.22683 0.22830 0.22751 0.92321 0.69589 0.91218 0.90382 0.55622 0.94755 0.74382 1.22404 0.97445 1.00985 1.09006 0.91866 1.78300 1.80372 1.80197 0.22841 0.22676 0.22756 0.67821 0.94151 0.91180 0.52504 0.93323 0.94931 1.13218 0.85952 0.93364 0.89805 0.99373 1.33520 1.15724 0.15328 0.44878 0.34589 1.13227 0.85946 0.94982 0.86715 1.12154 1.15310 1.20693 0.32905 0.36930 0.41295 1.13251 0.85916 0.97893 0.83745 1.17926 1.13406 1.07622 0.40659 0.36976 0.21803 1.17434 0.81402 0.74920 0.54800 0.85213 0.90549 0.83754 0.05290 0.06700 0.07556 1.17436 0.81399 0.77580 0.26051 0.79288 0.95762 0.82418 -0.04938 -0.14166 0.19381 1.17419 0.81427 0.72797 0.69136 0.92275 0.87524 0.93847 0.19077 0.14290 0.21997 1.17428 0.81401 0.74918 0.51238 0.91340 0.93564 0.80768 0.03598 0.16431 0.23136 1.17433 0.81407 0.75307 0.52670 0.91644 0.94034 0.78619 0.06315 0.18269 0.23711 1.17458 0.81392 0.81234 0.19489 0.80431 0.82230 0.84202 0.13835 0.15947 0.08559 1.17433 0.81390 0.74410 0.63871 0.94178 0.81316 0.85188 -0.02648 -0.11294 0.23793 1.17436 0.81407 0.75508 0.49463 0.93382 0.92088 0.77620 0.04695 0.02271 0.21706 1.17431 0.81394 0.74295 0.64711 0.80008 0.94944 0.86545 -0.06501 0.00363 0.23842 0.51403 0.23795 0.51027 0.24972 0.51151 0.25220 0.50960 0.25061 0.51184 0.21160 0.51408 0.22366 0.51392 0.22395 0.47528 0.13547 2.6436 -1.4268 2.5351 3.9308 -90.6951 -87.1646 -101.4557 7.4668 6.9799 0.6958 2.4101 5.9405 -8.3506 7.4668 6.9799 0.6958 215.6983 -49.9173 -14.9289 57.1990 -6.3929 4.0205 31.5102 -18.5835 -4.2853 3.0659 -4209.6674 -1022.2338 -280.1463 304.5924 59.3935 197.4612 2.6089 36.9709 -8.7576 -821.5460 -851.5934 -238.0139 16.4379 24.8863 23.3318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297556 0.000000 5.264314 6.034376 0.000000 5.070062 7.422345 3.560666 0.000000 5.939945 7.391781 2.972869 2.330678 0.000000 5.458927 6.941767 1.471370 2.410318 2.492312 0.000000 4.090136 4.633351 1.405948 3.916507 3.555274 2.474173 0.000000 6.975710 8.323301 2.398674 3.378139 3.164446 1.533313 3.724439 0.000000 2.768065 4.134691 2.497062 3.493326 3.817243 2.914826 1.415522 4.401279 0.000000 4.628446 4.101396 2.380529 5.284503 4.571736 3.737784 1.416184 4.760147 2.457997 0.000000 5.357771 7.126125 2.475790 1.403206 1.243727 1.539839 3.096272 2.518452 3.175578 4.361542 0.000000 1.813052 2.817732 3.756184 4.661101 4.976171 4.324900 2.434665 5.799937 1.411506 2.815754 4.475971 0.000000 4.121405 2.783865 3.681506 6.108017 5.570522 4.912074 2.440192 6.072723 2.830849 1.405196 5.375026 2.435986 0.000000 2.812429 1.810686 4.225362 5.855815 5.749613 5.156136 2.822949 6.518073 2.454846 2.446025 5.430180 1.407660 1.413670 0.000000 5.009161 6.803928 2.125302 2.409683 3.332616 1.106030 2.714248 2.189326 2.747623 4.054040 2.167381 4.099626 5.061233 5.087424 0.000000 7.533341 8.630473 2.638917 3.872004 2.949146 2.173445 4.016236 1.102377 4.877900 4.865130 2.756601 6.241371 6.229530 6.824728 3.099042 0.000000 7.305225 8.441070 2.629033 4.268267 4.168693 2.166108 3.917930 1.102367 4.711087 4.791938 3.475362 6.050472 6.111484 6.655076 2.520146 1.795121 0.000000 7.424857 9.108214 3.375304 3.252859 3.493355 2.179869 4.604359 1.103889 5.050085 5.751867 2.774020 6.458674 7.014221 7.324032 2.534903 1.797331 1.793587 0.000000 2.852850 4.977348 2.808950 2.625380 3.559938 2.636354 2.204428 4.149512 1.092867 3.462800 2.695498 2.159689 3.923218 3.431040 2.241177 4.758492 4.580639 4.579802 0.000000 5.721085 4.965047 2.562844 5.866520 4.848092 4.032278 2.169478 4.741763 3.440385 1.092996 4.768051 3.908615 2.181231 3.443287 4.518960 4.671202 4.665803 5.812135 4.361278 0.000000 4.981755 2.892945 4.552866 7.163900 6.459434 5.875154 3.435128 6.930042 3.924465 2.173169 6.363120 3.423653 1.093659 2.169528 6.077420 7.000093 6.899383 7.920942 5.016700 2.522689 0.000000 5.382433 7.807468 4.338872 0.996245 2.429570 3.289987 4.615438 4.163656 4.123304 5.916698 1.979716 5.147717 6.659050 6.338166 3.399175 4.491837 5.131977 3.967920 3.286324 6.509787 7.694844 0.000000 0.9729648 0.2821510 0.2377033 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5185 LenP2D= 17054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.78D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1492.33262283659 -1492.29539747931 0.037225357275 -1492.53372238840 -0.238324909084 -1492.26447068933 0.269251699071 -1492.60555137838 -0.341080689056 -1492.63537383723 -0.029822458847 -1492.63792279125 -0.002548954018 -1492.63805944560 -0.000136654355 -1492.63806934683 -0.000009901228 -1492.63807136058 -0.000002013754 -1492.63813162588 -0.000060265297 -1492.63813179382 -0.000000167942 -1492.63813171992 0.000000073906 -1492.63813193403 -0.000000214111 -1492.63813194006 -0.000000006032 -1492.63813194043 -0.000000000373 -1492.63813194045 -0.000000000020 -1492.63813194048 -0.000000000029 -1492.63813194 18 1.488457621098e+03 -5.649107045809e+03 1.606148654399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04008128e+00 -5.61335590e-01 9.97402081e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014244432 0.036137135 0.005529528 -0.039198591 0.007351035 0.006557840 0.014044458 -0.018409955 -0.017852207 0.010470744 -0.000859458 0.030304054 0.001427465 0.012762142 -0.034827271 0.013461668 0.001612995 0.012273232 -0.016439555 0.006079734 0.002697326 0.007960420 -0.008911791 0.004113231 0.002668968 0.008534959 0.001535789 -0.000253323 -0.014682738 -0.003053062 -0.011449138 -0.007104070 0.001512346 0.012304454 -0.016566871 -0.002945820 0.003632831 -0.008116143 -0.003002800 0.012965897 -0.006871695 -0.002657401 -0.004776873 0.003037077 0.004976805 0.002246764 -0.000723888 -0.005015694 -0.004970956 -0.002068027 0.002621297 0.003272024 0.002549382 0.004448409 0.001877172 0.004188526 -0.001223523 0.003700685 -0.003797065 -0.001055331 -0.005041765 -0.001461577 0.000698470 0.006341083 0.007320292 -0.005635217 0.039198591 0.011576470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1492.65993053788 -1492.65994940702 -0.000018869138 -1492.65994931137 0.000000095646 -1492.65994950929 -0.000000197916 -1492.65994956878 -0.000000059496 -1492.65994957775 -0.000000008966 -1492.65994957804 -0.000000000291 -1492.65994957808 -0.000000000042 -1492.65994957807 0.000000000015 -1492.65994958 9 1.487454401093e+03 -5.634670818484e+03 1.599545590739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 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 -100.715148 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97483 1.00990 1.09214 0.92425 1.80304 1.78299 1.80129 0.22710 0.22890 0.22778 0.92925 0.67148 0.90107 0.94340 0.58693 0.94514 0.74384 1.22401 0.97475 1.01005 1.09182 0.92163 1.78356 1.80148 1.80233 0.22882 0.22725 0.22770 0.67921 0.90909 0.91428 0.59330 0.91587 0.96270 1.13235 0.85930 0.94660 0.91733 0.97564 1.16591 1.28287 0.18199 0.36668 0.43501 1.13238 0.85936 0.95478 0.88831 1.23719 1.01214 1.19229 0.49077 0.22937 0.42436 1.13256 0.85910 0.98268 0.84500 1.02519 1.28416 1.05890 0.35948 0.44034 0.20235 1.17442 0.81405 0.74751 0.56894 0.79994 0.85765 0.90036 0.03094 0.08502 0.09642 1.17445 0.81405 0.77868 0.28032 0.78929 0.91473 0.83156 -0.06052 -0.07522 0.14061 1.17421 0.81429 0.72581 0.71341 0.88285 0.89272 0.94754 0.15469 0.17013 0.23493 1.17428 0.81410 0.74637 0.50983 0.91054 0.90627 0.83435 0.04037 0.10354 0.25531 1.17434 0.81413 0.75050 0.55370 0.89563 0.93277 0.80282 0.06285 0.18581 0.22100 1.17469 0.81389 0.81229 0.24801 0.73185 0.81564 0.87334 0.17813 0.09903 0.08069 1.17445 0.81390 0.73879 0.70863 0.93025 0.77032 0.84254 -0.04615 -0.04847 0.19426 1.17439 0.81410 0.75591 0.51046 0.92963 0.89253 0.79022 0.08120 0.00068 0.21787 1.17441 0.81398 0.73799 0.68318 0.77602 0.91417 0.86749 -0.04854 0.01729 0.20478 0.51199 0.23801 0.50573 0.24136 0.50699 0.24755 0.50695 0.26831 0.50896 0.19595 0.50973 0.22694 0.51030 0.22902 0.46997 0.14272 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 Cl Cl O O O C C C C C C C C C H H H H H H H H -0.017358 -0.011678 -0.263666 -0.420939 -0.189761 -0.075247 0.412041 -0.710567 -0.294957 -0.393532 0.172441 -0.078530 -0.166995 -0.140769 0.250006 0.252910 0.245458 0.224742 0.295083 0.263329 0.260679 0.387311 0.00000 1.20864272e+00 -3.25563727e-01 6.36405386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0721 -0.8275 1.6176 3.5692 -93.0608 -89.4188 -99.0958 9.2391 7.1916 -1.7487 0.7977 4.4397 -5.2373 9.2391 7.1916 -1.7487 184.8088 -49.4501 -2.9927 59.9570 -25.7491 5.6821 37.2731 -21.3055 -14.9697 -15.5357 -4030.6905 -1152.2187 -364.6690 396.0908 -66.3585 391.7247 -37.5011 -97.9893 -44.6450 -804.7747 -773.3204 -260.5399 -34.0859 -44.7279 101.6679 0 -1492.6599496 6.985E-9 5.781E-6 0.5930368,3.3007845,-3.8938213,6.8690583,5.3467652,-1.3001498 C01 [X(C9H8Cl2O3)] 1.2086427 -0.3255637 0.6364054 @ -0.000004404 -0.000009240 0.000003433 -0.000001112 -0.000012609 0.000006655 0.000001104 -0.000008769 -0.000003779 0.000002914 0.000009232 -0.000007217 -0.000005952 0.000004455 0.000001888 0.000012474 0.000008724 -0.000003300 -0.000006449 0.000000096 -0.000003451 0.000003506 0.000013613 -0.000004557 0.000001862 -0.000001347 0.000001409 0.000005097 0.000002480 0.000005642 0.000001650 0.000002579 -0.000001303 -0.000009451 -0.000008224 0.000001051 -0.000009589 -0.000006069 0.000003359 0.000003321 -0.000002854 0.000006841 0.000001408 0.000003837 -0.000002007 0.000003590 0.000007465 -0.000005122 0.000006422 0.000004047 -0.000004679 0.000002433 0.000006009 -0.000004021 -0.000006377 -0.000000699 0.000002223 0.000002926 -0.000004091 0.000001473 0.000005491 -0.000010638 0.000005884 -0.000010864 0.000002003 -0.000000421 227.00049999999987 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000018704 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.00049999999987 0 1 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31467.inp" -scrdir="/scratch/" chk=000018704-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000046 0.125146 0.022440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.820785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.0108707732 172 392 172 60 60 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 22 22 22 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 0 227.00049999999987 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297556 0.000000 5.264315 6.034376 0.000000 5.070062 7.422345 3.560666 0.000000 5.939945 7.391782 2.972870 2.330678 0.000000 5.458928 6.941767 1.471370 2.410318 2.492312 0.000000 4.090136 4.633351 1.405948 3.916507 3.555275 2.474173 0.000000 6.975710 8.323302 2.398675 3.378139 3.164446 1.533313 3.724439 0.000000 2.768066 4.134691 2.497061 3.493327 3.817243 2.914826 1.415522 4.401279 0.000000 4.628446 4.101396 2.380529 5.284503 4.571736 3.737784 1.416184 4.760147 2.457996 0.000000 5.357771 7.126126 2.475790 1.403206 1.243727 1.539838 3.096273 2.518452 3.175578 4.361541 0.000000 1.813052 2.817732 3.756184 4.661101 4.976171 4.324901 2.434666 5.799937 1.411507 2.815754 4.475972 0.000000 4.121405 2.783865 3.681506 6.108016 5.570522 4.912073 2.440192 6.072723 2.830848 1.405195 5.375026 2.435986 0.000000 2.812429 1.810686 4.225361 5.855814 5.749613 5.156136 2.822949 6.518073 2.454845 2.446025 5.430179 1.407660 1.413669 0.000000 5.009161 6.803928 2.125302 2.409683 3.332616 1.106030 2.714248 2.189327 2.747623 4.054039 2.167381 4.099626 5.061232 5.087424 0.000000 7.533342 8.630473 2.638917 3.872004 2.949146 2.173445 4.016236 1.102377 4.877900 4.865130 2.756600 6.241371 6.229530 6.824728 3.099043 0.000000 7.305226 8.441070 2.629033 4.268267 4.168693 2.166108 3.917930 1.102367 4.711087 4.791939 3.475362 6.050472 6.111484 6.655076 2.520146 1.795121 0.000000 7.424858 9.108214 3.375304 3.252860 3.493355 2.179869 4.604359 1.103889 5.050085 5.751867 2.774020 6.458674 7.014221 7.324032 2.534904 1.797331 1.793587 0.000000 2.852850 4.977349 2.808950 2.625380 3.559938 2.636354 2.204429 4.149512 1.092868 3.462800 2.695498 2.159690 3.923218 3.431041 2.241177 4.758492 4.580639 4.579801 0.000000 5.721085 4.965047 2.562844 5.866520 4.848092 4.032278 2.169478 4.741763 3.440384 1.092996 4.768051 3.908615 2.181231 3.443287 4.518960 4.671202 4.665802 5.812134 4.361278 0.000000 4.981754 2.892946 4.552866 7.163900 6.459434 5.875154 3.435127 6.930042 3.924464 2.173168 6.363120 3.423653 1.093660 2.169528 6.077420 7.000092 6.899383 7.920942 5.016700 2.522689 0.000000 5.382432 7.807468 4.338872 0.996244 2.429570 3.289987 4.615439 4.163656 4.123304 5.916697 1.979716 5.147716 6.659050 6.338166 3.399174 4.491837 5.131977 3.967920 3.286323 6.509787 7.694843 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:8,10,13,9,6,7,14,12,11,2,1,4,5,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s6;s7;s7;s4s5s6;s1s9;s10;s2s12s13;s6;s8;s8;s8;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9729648 0.2821510 0.2377033 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= 5886 NPrTT= 29236 LenC2= 5185 LenP2D= 17054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.78D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1492.37714517789 -1492.30761877336 0.069526404530 -1492.53340604532 -0.225787271957 -1492.41041118646 0.122994858862 -1492.63413979389 -0.223728607429 -1492.65736525659 -0.023225462702 -1492.65941416602 -0.002048909433 -1492.65971867423 -0.000304508208 -1492.65974048510 -0.000021810867 -1492.65974624193 -0.000005756830 -1492.65992820861 -0.000181966687 -1492.65992828088 -0.000000072261 -1492.65992829603 -0.000000015155 -1492.65992853947 -0.000000243438 -1492.65992855318 -0.000000013714 -1492.65992855429 -0.000000001105 -1492.65992855446 -0.000000000169 -1492.65992855447 -0.000000000018 -1492.65992855444 0.000000000030 -1492.65992855 19 1.487454561778e+03 -5.634671366785e+03 1.599546005679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.74D-15 1.45D-09 XBig12= 2.86D+02 1.11D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 8.20D+01 2.73D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 3.91D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 7.06D-04 2.74D-03. 57 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.35D-07 3.20D-05. 11 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 1.17D-11 2.67D-07. 2 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 1.77D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.096 7.164 132.369 8.021 -7.210 72.559 283.543 24.455 263.597 14.989 -33.364 128.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.100S 2017-04-25T05:17:20.000+02:00 -100.71513 -100.71200 -18.83625 -18.81695 -18.79259 -10.06019 -9.99947 -9.99051 -9.98776 -9.97979 -9.93685 -9.93552 -9.92767 -9.91537 -9.19406 -9.19091 -7.02018 -7.01707 -7.00603 -7.00542 -7.00279 -7.00232 -1.04194 -0.99431 -0.96275 -0.83786 -0.78396 -0.77676 -0.74017 -0.69630 -0.67031 -0.63722 -0.59315 -0.56576 -0.54164 -0.50113 -0.49059 -0.46449 -0.44868 -0.43323 -0.42871 -0.41678 -0.40254 -0.38579 -0.37942 -0.37499 -0.37055 -0.35811 -0.35446 -0.34549 -0.33197 -0.30885 -0.30422 -0.30080 -0.28631 -0.27451 -0.26778 -0.25525 -0.24093 -0.21120 -0.08370 -0.06197 -0.05048 -0.04889 0.00827 0.01464 0.05032 0.07792 0.08449 0.09346 0.11018 0.11466 0.13419 0.14033 0.14664 0.14930 0.16098 0.17634 0.19077 0.19307 0.20795 0.22656 0.22698 0.25104 0.26200 0.27268 0.28183 0.30504 0.31644 0.32659 0.33089 0.33940 0.34878 0.35082 0.35908 0.37034 0.37720 0.37943 0.39133 0.39810 0.40537 0.43458 0.43994 0.44786 0.45422 0.46851 0.49835 0.50858 0.52391 0.53406 0.57710 0.59295 0.59974 0.61763 0.64791 0.65332 0.66010 0.67917 0.68827 0.71191 0.72803 0.74372 0.76960 0.78864 0.80608 0.82816 0.82916 0.84457 0.88015 0.89708 0.90398 0.93342 0.95302 0.95503 0.99085 1.00837 1.05107 1.07418 1.08056 1.11714 1.13282 1.16287 1.18807 1.24216 1.27682 1.29747 1.42663 1.59990 1.69790 1.80177 5.84886 5.85089 5.88520 5.89184 5.91312 5.95044 8.74165 8.90211 22.23037 22.37483 22.49354 22.52428 22.55063 22.60945 22.61436 22.66638 22.75728 41.43371 41.51427 41.55045 217.63696 217.81517 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 Cl Cl O O O C C C C C C C C C H H H H H H H H -0.017352 -0.011701 -0.263689 -0.420962 -0.189811 -0.075065 0.412055 -0.710683 -0.295017 -0.393419 0.172485 -0.078543 -0.166993 -0.140784 0.249953 0.252924 0.245469 0.224761 0.295105 0.263282 0.260683 0.387302 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 Cl Cl O O O C C C C C C C C C -0.017352 -0.011701 -0.263689 -0.033660 -0.189811 0.174887 0.412055 0.012472 0.000088 -0.130137 0.172485 -0.078543 0.093690 -0.140784 0.00000 -1.28348933e+00 1.10180115e-02 -5.69900773e-01 1.71096124e+02 7.16352079e+00 1.32369250e+02 8.02149771e+00 -7.20962519e+00 7.25588859e+01 -9.1990 -5.9820 -0.0021 0.0012 0.0012 4.8189 24.2115 36.7632 48.3597 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 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