Gaussian 09 GINC-KIMIK2062 CBGUSER 000100509 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.55419999999992 0 1 AuxInfo=1/0/N:14,13,10,8,12,9,11,7,6,1,5,3,4,2/E:(12,13)/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ClOO1O1NC3C3C3C3C3C3CC2C2HHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s8;s1s9s10;s2;s12;s13;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10698.inp" -scrdir="/scratch/" chk=000100509.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 000100509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 10 12 12 12 13 14 11 6 12 5 5 7 7 8 9 10 15 11 16 11 17 13 18 19 14 20 1.721 1.3634 1.4256 1.2538 1.2538 1.422 1.3949 1.3948 1.395 1.3949 1.0865 1.3947 1.0879 1.3948 1.087 1.4633 1.0976 1.0958 1.2004 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 7 5 5 6 6 6 10 7 7 11 8 8 11 1 1 9 2 2 2 13 13 18 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 7 7 7 8 8 6 9 9 10 15 15 11 16 16 11 17 17 9 10 10 13 18 19 18 19 19 116.9899 122.1953 118.9044 118.9003 121.0751 118.921 120.0038 120.7853 119.2201 119.9945 119.9944 120.9193 119.0833 120.0028 121.3892 118.608 120.0042 119.1878 120.8079 120.0592 119.9406 120.0002 110.5079 110.6161 108.6777 109.1052 109.6785 108.2175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 12 13 12 13 13 14 13 14 14 20 14 20 4 4 4 4 -1 -1 -2 -2 180.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9816 179.9436 179.9988 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 12 12 6 6 6 3 3 4 4 2 2 8 8 2 2 7 7 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 13 18 19 6 9 6 9 5 9 5 9 10 15 10 15 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 120.0936 -59.9944 -152.3256 -31.39 87.2795 179.8786 0.0072 -0.1554 179.9732 0.0395 179.9099 -179.8715 -0.0012 -179.9015 -0.5298 0.0115 179.3831 179.8684 -0.1041 -0.004 -179.9764 -0.0167 179.8615 -179.3998 0.4783 -179.9752 -0.0012 -0.002 179.972 179.9856 0.0115 0.1094 -179.8647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4552 LenP2D= 15600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.52D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00356 0.01004 0.01670 0.01990 0.02127 0.02153 0.02157 0.02158 0.02166 0.02233 0.02455 0.02476 0.03635 0.06586 0.07418 0.09273 0.10516 0.10829 0.12250 0.13653 0.15932 0.15975 0.16201 0.19180 0.21068 0.22432 0.23347 0.24222 0.24843 0.25023 0.27175 0.27551 0.29912 0.33865 0.34064 0.34571 0.35008 0.35180 0.35914 0.37063 0.37905 0.39095 0.40823 0.42778 0.44982 0.46104 0.46797 0.49013 0.55380 0.63139 0.76531 0.81615 1.05283 RFO step: Lambda=-4.54851314D-08. 1 2 3 0.00148154 0.00000116 0.00000000 0.00000077 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43233 2.62292 2.81907 2.44880 2.42972 2.80324 2.70230 2.68742 2.66749 2.66186 2.06468 2.64838 2.06484 2.66159 2.06685 2.76134 2.09518 2.09602 2.32509 2.03202 2.04300 2.16772 2.03874 2.07621 2.06333 2.16520 2.05412 2.13662 2.02853 2.11803 2.11489 2.10502 2.06327 2.07978 2.07177 2.13164 2.08601 2.09651 2.10065 2.08404 2.08598 2.11317 1.88946 1.90393 1.90728 1.92877 1.92945 1.90464 3.18027 3.12571 3.13653 3.14149 -3.07576 0.02988 3.10113 -1.08237 0.99866 2.66980 -0.47287 -0.50486 2.63565 -0.05657 3.08616 3.11866 -0.02179 -3.10633 0.03527 -0.00051 3.14109 -3.11097 0.03203 0.02956 -3.11063 0.01464 -3.13238 -3.12696 0.00920 3.12596 -0.01490 -0.01709 3.12524 3.13544 -0.00689 -0.00071 3.14014 -0.00005 0.00000 0.00001 0.00001 0.00003 -0.00007 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00000 -0.00002 0.00005 0.00001 0.00006 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 0.00002 -0.00005 0.00004 0.00004 -0.00001 -0.00003 0.00008 -0.00007 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00005 0.00011 0.00003 0.00006 -0.00013 0.00011 -0.00015 -0.00016 -0.00012 0.00181 0.00179 0.00206 0.00205 0.00018 0.00020 -0.00005 -0.00003 -0.00014 -0.00008 0.00010 0.00016 -0.00006 -0.00008 -0.00008 -0.00009 -0.00007 -0.00005 -0.00013 -0.00010 0.00006 0.00011 0.00008 0.00013 0.00001 -0.00004 -0.00001 -0.00006 -0.00026 -0.00002 0.00002 0.00003 0.00003 -0.00032 0.00008 -0.00007 -0.00003 0.00005 0.00000 0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00022 0.00020 -0.00010 -0.00010 0.00005 -0.00011 0.00006 0.00008 0.00003 -0.00011 -0.00002 0.00002 0.00001 0.00012 0.00002 -0.00014 0.00003 -0.00005 0.00002 0.00004 0.00005 -0.00009 -0.00001 -0.00006 -0.00004 -0.00001 0.00008 0.00003 0.00009 0.00032 -0.00002 0.00075 0.00012 0.00014 -0.00155 -0.00160 -0.00163 0.00029 0.00033 0.00031 0.00035 -0.00018 -0.00022 -0.00019 -0.00023 0.00019 0.00042 0.00020 0.00044 0.00002 0.00001 0.00005 0.00004 0.00000 0.00011 -0.00023 -0.00012 0.00027 0.00016 0.00028 0.00017 -0.00030 -0.00019 -0.00041 -0.00030 -0.00021 0.00002 0.00001 0.00002 0.00002 -0.00027 0.00009 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00021 -0.00015 -0.00005 0.00010 -0.00012 0.00004 0.00016 -0.00005 -0.00012 0.00001 0.00003 -0.00003 0.00014 -0.00003 -0.00011 0.00002 -0.00003 0.00001 0.00005 0.00003 -0.00008 -0.00003 -0.00003 -0.00002 -0.00003 0.00006 0.00004 0.00014 0.00043 0.00001 0.00081 -0.00001 0.00025 -0.00170 -0.00177 -0.00174 0.00210 0.00212 0.00237 0.00239 0.00000 -0.00002 -0.00024 -0.00026 0.00005 0.00034 0.00031 0.00060 -0.00004 -0.00007 -0.00002 -0.00005 -0.00007 0.00006 -0.00036 -0.00022 0.00033 0.00027 0.00036 0.00030 -0.00029 -0.00023 -0.00042 -0.00036 3.43212 2.62294 2.81909 2.44882 2.42973 2.80296 2.70239 2.68740 2.66750 2.66189 2.06466 2.64837 2.06487 2.66162 2.06687 2.76134 2.09519 2.09602 2.32510 2.03202 2.04291 2.16794 2.03859 2.07615 2.06343 2.16507 2.05416 2.13679 2.02849 2.11791 2.11489 2.10505 2.06324 2.07991 2.07174 2.13153 2.08603 2.09648 2.10067 2.08408 2.08601 2.11309 1.88942 1.90391 1.90726 1.92874 1.92951 1.90468 3.18040 3.12613 3.13654 3.14230 -3.07577 0.03013 3.09943 -1.08414 0.99691 2.67191 -0.47075 -0.50249 2.63805 -0.05657 3.08614 3.11842 -0.02206 -3.10628 0.03562 -0.00021 -3.14150 -3.11101 0.03196 0.02954 -3.11068 0.01457 -3.13232 -3.12732 0.00898 3.12628 -0.01463 -0.01674 3.12554 3.13515 -0.00712 -0.00113 3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.006375 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 6 7 8 8 9 9 10 10 12 12 12 13 14 11 6 12 5 5 7 7 8 9 10 15 11 16 11 17 13 18 19 14 20 1.8163 1.388 1.4918 1.2958 1.2858 1.4834 1.43 1.4221 1.4116 1.4086 1.0926 1.4015 1.0927 1.4085 1.0937 1.4612 1.1087 1.1092 1.2304 1.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 2 2 7 5 5 6 6 6 10 7 7 11 8 8 11 1 1 9 2 2 2 13 13 18 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 7 7 7 8 8 6 9 9 10 15 15 11 16 16 11 17 17 9 10 10 13 18 19 18 19 19 117.0551 124.2015 116.8111 118.9579 118.2201 124.0567 117.6926 122.4195 116.2263 121.3542 121.1742 120.609 118.2167 119.1625 118.7037 122.1337 119.5196 120.1211 120.3585 119.4065 119.518 121.0755 108.2581 109.0873 109.2792 110.5103 110.5493 109.1279 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 12 13 12 13 14 13 14 20 14 4 4 4 -1 -1 -2 182.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0897 179.7101 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 12 12 6 6 6 3 3 4 4 2 2 8 8 2 2 7 7 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 13 18 19 6 9 6 9 5 9 5 9 10 15 10 15 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 -176.2281 1.712 177.6817 -62.0152 57.2189 152.9684 -27.0934 -28.9264 151.0117 -3.2411 176.8239 178.6863 -1.2487 -177.9795 2.021 -0.0295 -180.0289 -178.2454 1.8354 1.6935 -178.2258 0.8388 -179.4724 -179.1617 0.5271 179.1042 -0.8535 -0.9794 179.0629 179.6474 -0.395 -0.0406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.55419999999992 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0.76001 -0.19413 0.37095 -0.24509 -0.18019 0.33552 -0.07215 0.18110 0.19391 -0.46035 0.02676 0.30438 0.46110 -0.30739 -0.67573 0.96616 0.83068 0.13751 0.76830 0.95115 -0.67479 0.29149 0.24909 -1.42813 -1.50517 0.43512 0.55680 -0.44665 0.37758 1.11488 0.62054 0.10481 -0.40471 0.27266 0.15559 0.14606 0.04394 0.20862 -0.14531 -0.26006 -0.95130 -0.50631 -1.10307 -1.20224 0.03081 -1.63762 0.97597 0.01345 0.75787 -0.08688 -0.12293 0.22040 -0.17516 -0.10228 0.11119 -0.63590 -1.19370 -2.86050 1.38298 0.37827 0.21843 0.06666 0.08082 0.00106 0.00248 0.00343 0.00022 -0.03530 -0.13476 -0.01009 0.02878 0.14943 -0.03766 -0.00906 0.00348 -0.12880 -0.00579 0.01343 0.00581 0.01027 0.00024 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22404 0.97447 1.00980 1.09030 0.92348 1.78319 1.80378 1.80181 0.22825 0.22669 0.22748 0.68213 0.94272 0.91062 0.51835 0.94255 0.94178 1.13221 0.85946 0.93799 0.89297 0.99548 1.30472 1.17799 0.16363 0.38743 0.37391 1.13267 0.85889 0.98440 0.92002 1.24636 1.03035 1.04677 0.37134 0.25392 0.35986 1.13271 0.85881 0.98992 0.92543 0.89641 1.39142 1.02356 0.16956 0.42401 0.34661 1.15951 0.83051 0.89662 0.58501 0.98111 1.00639 0.98815 0.08166 0.15334 0.29575 1.17434 0.81393 0.77567 0.25766 0.80238 0.96217 0.81421 -0.03676 -0.02750 0.17274 1.17423 0.81389 0.76533 0.31227 0.92396 0.84212 0.87392 -0.12713 -0.03048 0.19790 1.17431 0.81405 0.75293 0.52617 0.92323 0.93765 0.79022 0.04486 0.10848 0.24270 1.17432 0.81398 0.75303 0.55032 0.91286 0.95719 0.76757 0.07297 0.10623 0.19321 1.17438 0.81402 0.75642 0.52604 0.92586 0.93947 0.75794 0.02608 0.07994 0.19965 1.17432 0.81399 0.74953 0.62260 0.80896 0.96106 0.84350 -0.06277 0.01678 0.23995 1.17429 0.81421 0.74844 0.63533 0.85060 0.90644 0.89144 0.08474 0.13961 0.13828 1.17450 0.81390 0.75938 0.21927 0.93089 0.83078 0.80962 -0.05133 0.11296 0.16875 1.17453 0.81403 0.74272 0.54798 0.96805 0.81191 0.79026 0.16445 0.21515 0.22397 0.51434 0.22881 0.50461 0.18175 0.51425 0.22068 0.51275 0.25245 0.51662 0.24876 0.50286 0.21604 0.5666 5.4325 0.9997 5.5527 -82.0878 -88.6749 -87.3878 -1.3684 -3.4619 -0.3847 3.9624 -2.6247 -1.3377 -1.3684 -3.4619 -0.3847 -157.7036 38.8040 -11.5576 -20.6861 -13.4058 3.3197 -27.8118 -11.2743 -8.7211 -0.0027 -3181.5844 -1101.8068 -149.6911 16.7268 -70.9578 -26.6552 -9.7059 -35.1616 -0.2560 -771.1196 -655.8735 -197.8362 -12.0082 -14.2690 -17.0720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:14,13,10,8,12,9,11,7,6,1,5,3,4,2/E:(12,13)/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ClOO1O1NC3C3C3C3C3C3CC2C2HHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s8;s1s9s10;s2;s12;s13;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.040955 0.000000 5.300716 4.090235 0.000000 6.340692 2.690078 2.281550 0.000000 5.235695 2.882593 1.295850 1.285750 0.000000 4.655094 1.387990 3.649181 2.932102 2.553403 0.000000 4.100060 2.418364 2.369348 2.387582 1.483408 1.429995 0.000000 4.106041 2.481884 4.783180 4.321693 3.825760 1.422119 2.440793 0.000000 2.786175 3.721526 2.752945 3.579469 2.458403 2.477507 1.411576 2.826014 0.000000 2.793483 3.757835 4.987880 5.074034 4.297905 2.465854 2.816487 1.408595 2.446540 0.000000 1.816311 4.224849 4.141056 4.764289 3.753229 2.838789 2.425825 2.433709 1.401464 1.408452 0.000000 6.894403 1.491789 5.565906 4.091475 4.373763 2.456737 3.770397 2.867121 4.931831 4.274799 5.117979 0.000000 8.265787 2.393020 6.194740 4.439684 5.034462 3.680015 4.806706 4.307543 6.101949 5.712356 6.465209 1.461240 0.000000 9.453694 3.481146 6.957490 5.090082 5.855168 4.829602 5.846222 5.533232 7.191622 6.935727 7.645290 2.691115 1.230382 0.000000 4.945849 2.763932 5.764226 5.047692 4.733704 2.190537 3.442996 1.092580 3.918160 2.152482 3.413008 2.539085 3.984998 5.204178 0.000000 2.948666 4.577246 2.405407 3.826064 2.618759 3.454571 2.160560 3.918271 1.092667 3.447552 2.187931 5.888284 6.963597 7.990117 5.010514 0.000000 2.926254 4.650652 6.052826 6.148366 5.391287 3.454441 3.910191 2.174087 3.435746 1.093732 2.176493 4.914794 6.375357 7.604930 2.474116 4.353200 0.000000 6.865275 2.129888 6.114967 4.570810 4.866044 2.754790 4.114332 2.826056 5.145818 4.174990 5.153789 1.108719 2.121266 3.242584 2.296683 6.149361 4.681539 0.000000 6.763148 2.132680 5.909359 4.783873 4.832747 2.723867 4.057692 2.784241 5.057567 4.105663 5.063842 1.109168 2.122096 3.242979 2.292050 6.049415 4.618346 1.807053 0.000000 10.496198 4.487495 7.712536 5.802346 6.666032 5.856799 6.799947 6.604690 8.170335 8.005211 8.684177 3.766399 2.305606 1.075296 6.274810 8.921773 8.680007 4.273713 4.274941 0.000000 1.0174669 0.3302571 0.2524884 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4513 LenP2D= 15295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.14D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1085.63279053479 -1085.60827877666 0.024511758134 -1085.85151703705 -0.243238260388 -1085.28538235530 0.566134681749 -1085.89294141568 -0.607559060381 -1085.95611790293 -0.063176487253 -1085.96115695172 -0.005039048784 -1085.96150426611 -0.000347314397 -1085.96157378971 -0.000069523600 -1085.96159389997 -0.000020110260 -1085.96154312227 0.000050777706 -1085.96153995612 0.000003166149 -1085.96154343724 -0.000003481123 -1085.96154338381 0.000000053433 -1085.96154350636 -0.000000122550 -1085.96154351028 -0.000000003918 -1085.96154351054 -0.000000000265 -1085.96154351061 -0.000000000066 -1085.96154351061 -0.000000000002 -1085.96154351 19 1.082992380130e+03 -4.398260085037e+03 1.308365265145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22926226e-01 2.13732791e+00 3.93304820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.042215924 -0.000068195 0.007806259 -0.004873668 -0.015250811 -0.023783957 0.035899017 -0.042054654 0.011736091 -0.046434106 -0.004748802 -0.007372002 -0.006326047 -0.000109227 -0.001391244 -0.008713869 0.013829690 -0.001029164 0.016585537 0.011120918 -0.000947964 0.010736150 0.008607887 0.002354060 0.015896745 -0.006284299 0.002258214 -0.000092059 0.015071581 -0.001752501 -0.029196534 -0.004317961 -0.004461458 -0.019475675 0.014230410 0.012376173 0.054472678 0.020991871 -0.004217913 -0.051830142 -0.019454415 0.002729533 -0.004150276 0.002924556 -0.001408710 -0.002972232 -0.006012942 -0.000159037 0.004318442 0.003658683 0.000040896 0.003265250 0.000667501 0.006960638 -0.002869046 0.010142669 0.000004290 -0.006456089 -0.002944461 0.000257795 0.054472678 0.017308672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.98947277090 -1085.98953163700 -0.000058866104 -1085.98952486912 0.000006767882 -1085.98953245149 -0.000007582371 -1085.98953250895 -0.000000057460 -1085.98953268711 -0.000000178157 -1085.98953269059 -0.000000003478 -1085.98953269077 -0.000000000181 -1085.98953269083 -0.000000000062 -1085.98953269081 0.000000000025 -1085.98953269 10 1.081843008393e+03 -4.339723160432e+03 1.279814073268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 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 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 -100.722869 -18.832526 -18.802520 -18.799767 -14.214461 -10.018322 -10.012018 -9.993025 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0.697809 0.721397 0.755470 0.762499 0.804456 0.813151 0.819172 0.837605 0.852648 0.880792 0.910284 0.923787 0.949793 0.962965 0.979172 0.985268 1.041280 1.085731 1.109071 1.156497 1.177586 1.254374 1.267414 1.310062 1.336696 1.402543 1.561475 1.706995 1.775906 5.856667 5.889486 5.890465 8.791846 22.209126 22.356005 22.485396 22.538056 22.571992 22.617226 22.643614 22.726398 22.741913 31.330082 41.449896 41.521422 41.545562 217.694387 137.016884 29.115361 29.116585 29.116920 22.047168 15.956385 15.958893 15.956079 15.954046 15.954635 15.953430 15.954474 15.950888 15.956336 21.398182 20.478865 20.497841 20.497814 2.493812 2.527560 2.822141 1.778080 2.366395 1.879067 1.795035 2.104885 1.896767 1.890221 1.579929 2.069966 1.667392 1.421381 1.481999 2.339973 1.432143 1.374366 1.567773 1.746242 1.879415 1.775870 1.352433 1.593784 1.724995 1.600714 2.227545 2.107740 2.406780 1.312869 1.265235 2.434272 1.224373 2.376689 2.531850 1.991027 2.479486 1.672651 1.882756 1.764692 2.695971 1.341800 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97471 1.01020 1.09048 0.92853 1.78144 1.80333 1.80262 0.22890 0.22710 0.22777 0.65302 0.93253 0.91678 0.55077 0.96061 0.97506 1.13240 0.85921 0.95454 0.90957 0.98344 1.12837 1.29895 0.19217 0.30103 0.45202 1.13277 0.85882 0.99149 0.93142 1.13634 1.12020 1.02649 0.35120 0.32106 0.33656 1.13279 0.85877 0.99638 0.92845 0.91753 1.35334 1.00562 0.22064 0.43030 0.32107 1.15966 0.83050 0.89334 0.64884 0.95981 0.98877 0.96081 0.13626 0.17508 0.23481 1.17442 0.81398 0.77657 0.29150 0.78046 0.94854 0.81185 -0.04651 -0.00727 0.18675 1.17433 0.81395 0.75999 0.39276 0.91676 0.79349 0.87498 -0.14423 -0.06714 0.22223 1.17430 0.81416 0.74892 0.52381 0.92089 0.91638 0.80402 0.02813 0.08926 0.28062 1.17436 0.81400 0.75522 0.55634 0.91077 0.95450 0.75667 0.08451 0.09139 0.20023 1.17440 0.81404 0.75533 0.54771 0.91377 0.94146 0.75222 0.02519 0.08988 0.20995 1.17444 0.81402 0.74432 0.66055 0.76314 0.94684 0.84337 -0.05471 -0.03812 0.25224 1.17435 0.81419 0.74662 0.65894 0.83078 0.79367 0.99209 0.08632 0.09811 0.17702 1.17450 0.81392 0.75813 0.25058 0.93175 0.82312 0.79668 -0.06909 0.14765 0.17102 1.17457 0.81405 0.74780 0.56334 0.96909 0.76347 0.80344 0.15052 0.21639 0.23289 0.51479 0.22385 0.50172 0.18999 0.51010 0.22699 0.50711 0.24765 0.50696 0.24950 0.49662 0.22037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O N C C C C C C C C C H H H H H H -0.031710 -0.211695 -0.206358 -0.164889 0.012119 0.269717 0.262873 -0.300488 -0.297965 -0.223947 -0.106085 -0.372094 0.201744 -0.435572 0.261361 0.308293 0.262907 0.245238 0.243536 0.283014 0.00000 -5.00782540e-01 2.43418013e+00 8.72317290e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2729 6.1871 0.2217 6.3205 -80.5485 -90.3067 -88.8981 -4.3284 1.8774 0.0485 6.0359 -3.7222 -2.3136 -4.3284 1.8774 0.0485 -209.6947 49.3036 -9.4713 -26.8408 -5.7325 -2.5348 -34.2105 -4.6788 2.9840 -5.2864 -3307.4037 -1307.5233 -125.6225 6.5375 66.1910 48.4805 -30.5965 71.8392 -18.2038 -857.0881 -703.5519 -229.9300 -3.2232 38.3252 2.9403 0 -1085.9895327 7.597E-9 2.205E-5 4.48753,-2.767395,-1.720135,-3.218046,1.3958084,0.0360467 C01 [X(C9H6Cl1N1O3)] -0.5007825 2.4341801 0.0872317 @ -0.000049192 -0.000007729 -0.000003754 0.000002103 -0.000017380 0.000004955 0.000030318 0.000013796 -0.000012911 -0.000035332 0.000031029 0.000015279 0.000035618 0.000019534 0.000010785 -0.000010092 0.000058039 -0.000003560 0.000007669 -0.000088748 -0.000008214 -0.000010489 -0.000014268 -0.000015295 -0.000050830 -0.000000207 0.000007864 0.000005909 -0.000005682 -0.000006858 0.000061248 0.000000025 0.000001299 -0.000018156 0.000016073 -0.000016481 0.000002798 0.000000393 0.000000723 0.000010570 -0.000004946 0.000022000 -0.000000932 -0.000006500 0.000006444 0.000006676 -0.000006278 -0.000000001 0.000004598 -0.000000802 0.000004113 -0.000003664 0.000002534 0.000006748 0.000013965 -0.000000873 0.000001179 -0.000002786 0.000011990 -0.000014315 205.55419999999992 AuxInfo=1/0/N:14,13,10,8,12,9,11,7,6,1,5,3,4,2/E:(12,13)/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ClOO1O1NC3C3C3C3C3C3CC2C2HHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s8;s1s9s10;s2;s12;s13;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000100509 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:14,13,10,8,12,9,11,7,6,1,5,3,4,2/E:(12,13)/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ClOO1O1NC3C3C3C3C3C3CC2C2HHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s8;s1s9s10;s2;s12;s13;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31729.inp" -scrdir="/scratch/" chk=000100509-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 000100509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000086 0.000025 0.010434 0.003080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.072320e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.0765229268 160 372 160 54 54 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:14,13,10,8,12,9,11,7,6,1,5,3,4,2/E:(12,13)/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ClOO1O1NC3C3C3C3C3C3CC2C2HHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s8;s1s9s10;s2;s12;s13;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.040955 0.000000 5.300716 4.090235 0.000000 6.340693 2.690078 2.281550 0.000000 5.235695 2.882593 1.295850 1.285751 0.000000 4.655094 1.387991 3.649181 2.932103 2.553402 0.000000 4.100061 2.418364 2.369348 2.387582 1.483408 1.429994 0.000000 4.106041 2.481885 4.783180 4.321694 3.825760 1.422120 2.440794 0.000000 2.786175 3.721526 2.752945 3.579470 2.458404 2.477507 1.411576 2.826014 0.000000 2.793483 3.757835 4.987879 5.074034 4.297904 2.465853 2.816487 1.408595 2.446540 0.000000 1.816311 4.224849 4.141056 4.764289 3.753229 2.838789 2.425825 2.433709 1.401464 1.408452 0.000000 6.894403 1.491790 5.565906 4.091475 4.373763 2.456738 3.770397 2.867122 4.931832 4.274799 5.117979 0.000000 8.265787 2.393021 6.194740 4.439684 5.034463 3.680016 4.806706 4.307544 6.101949 5.712356 6.465210 1.461239 0.000000 9.453694 3.481146 6.957490 5.090082 5.855169 4.829602 5.846222 5.533233 7.191623 6.935727 7.645290 2.691115 1.230382 0.000000 4.945850 2.763932 5.764226 5.047692 4.733704 2.190537 3.442996 1.092580 3.918160 2.152482 3.413008 2.539085 3.984998 5.204178 0.000000 2.948666 4.577246 2.405407 3.826064 2.618759 3.454572 2.160561 3.918272 1.092667 3.447553 2.187932 5.888285 6.963598 7.990118 5.010515 0.000000 2.926254 4.650651 6.052826 6.148365 5.391286 3.454440 3.910191 2.174086 3.435745 1.093732 2.176492 4.914794 6.375356 7.604930 2.474116 4.353200 0.000000 6.865275 2.129888 6.114966 4.570810 4.866044 2.754791 4.114332 2.826057 5.145818 4.174990 5.153789 1.108720 2.121267 3.242585 2.296682 6.149361 4.681538 0.000000 6.763148 2.132680 5.909359 4.783873 4.832747 2.723867 4.057692 2.784241 5.057567 4.105663 5.063842 1.109168 2.122097 3.242979 2.292049 6.049415 4.618345 1.807053 0.000000 10.496199 4.487495 7.712536 5.802346 6.666032 5.856799 6.799947 6.604691 8.170335 8.005211 8.684177 3.766399 2.305606 1.075296 6.274810 8.921774 8.680007 4.273713 4.274942 0.000000 C9H6ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:14,13,10,8,12,9,11,7,6,1,5,3,4,2/E:(12,13)/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ClOO1O1NC3C3C3C3C3C3CC2C2HHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s8;s1s9s10;s2;s12;s13;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.0174669 0.3302571 0.2524884 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= 5050 NPrTT= 25962 LenC2= 4513 LenP2D= 15295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.14D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1085.66212925787 -1085.59196418953 0.070165068340 -1085.94471393246 -0.352749742930 -1085.91850937463 0.026204557825 -1085.89462291558 0.023886459048 -1085.98626477853 -0.091641862949 -1085.98885594634 -0.002591167806 -1085.98939869798 -0.000542751638 -1085.98947368933 -0.000074991355 -1085.98948346180 -0.000009772473 -1085.98952792298 -0.000044461178 -1085.98952783508 0.000000087907 -1085.98952777117 0.000000063905 -1085.98952773311 0.000000038065 -1085.98952817770 -0.000000444593 -1085.98952818566 -0.000000007960 -1085.98952818581 -0.000000000149 -1085.98952818589 -0.000000000080 -1085.98952818591 -0.000000000019 -1085.98952819 19 1.081843015308e+03 -4.339723087961e+03 1.279814021540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.09D-15 1.59D-09 XBig12= 4.86D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.09D-15 1.59D-09 XBig12= 6.07D+02 8.01D+00. 60 vectors produced by pass 2 Test12= 9.09D-15 1.59D-09 XBig12= 1.99D+00 2.73D-01. 60 vectors produced by pass 3 Test12= 9.09D-15 1.59D-09 XBig12= 3.34D-03 8.26D-03. 55 vectors produced by pass 4 Test12= 9.09D-15 1.59D-09 XBig12= 7.41D-07 1.07D-04. 13 vectors produced by pass 5 Test12= 9.09D-15 1.59D-09 XBig12= 9.76D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 9.09D-15 1.59D-09 XBig12= 2.53D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 310 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.187 7.195 128.242 5.031 -2.931 54.315 413.001 11.580 270.223 38.750 -16.732 96.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.300S 2017-07-25T16:06:27.000+02:00 -100.72287 -18.83252 -18.80252 -18.79977 -14.21446 -10.01832 -10.01202 -9.99302 -9.99180 -9.95731 -9.95539 -9.95341 -9.94028 -9.93291 -9.20182 -7.02783 -7.01369 -7.01339 -1.11152 -1.01204 -0.95491 -0.84386 -0.79779 -0.75326 -0.74645 -0.69924 -0.67143 -0.65331 -0.59393 -0.55380 -0.52377 -0.50980 -0.48581 -0.48267 -0.46771 -0.46012 -0.45221 -0.45039 -0.43599 -0.42479 -0.38960 -0.38710 -0.36876 -0.34559 -0.32725 -0.29091 -0.28866 -0.27872 -0.27325 -0.26700 -0.26263 -0.25437 -0.23521 -0.22895 -0.13835 -0.07399 -0.06391 -0.04963 -0.03537 -0.01272 0.03744 0.05991 0.06248 0.08198 0.08378 0.09528 0.12119 0.12292 0.13773 0.14437 0.15817 0.17635 0.18151 0.19263 0.19849 0.21588 0.22667 0.23315 0.24831 0.25113 0.26001 0.27590 0.29889 0.30223 0.30517 0.31796 0.33369 0.34377 0.35291 0.35605 0.36389 0.36509 0.37523 0.37969 0.39480 0.42194 0.44013 0.44241 0.45030 0.47800 0.48761 0.50609 0.52569 0.53651 0.54916 0.57532 0.58687 0.59078 0.60986 0.63603 0.66848 0.67137 0.68772 0.69781 0.72140 0.75547 0.76250 0.80445 0.81315 0.81917 0.83761 0.85265 0.88079 0.91029 0.92378 0.94979 0.96296 0.97917 0.98527 1.04128 1.08572 1.10907 1.15649 1.17758 1.25438 1.26742 1.31006 1.33670 1.40255 1.56148 1.70699 1.77591 5.85665 5.88948 5.89047 8.79185 22.20913 22.35601 22.48540 22.53805 22.57199 22.61723 22.64361 22.72640 22.74191 31.33008 41.44989 41.52142 41.54556 217.69438 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 Cl O O O N C C C C C C C C C H H H H H H -0.031698 -0.211696 -0.206354 -0.164885 0.012105 0.269745 0.262942 -0.300538 -0.298049 -0.223906 -0.106121 -0.372084 0.201746 -0.435576 0.261386 0.308307 0.262894 0.245230 0.243536 0.283014 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 O O O N C C C C C C C C C -0.031698 -0.211696 -0.206354 -0.164885 0.012105 0.269745 0.262942 -0.039152 0.010258 0.038989 -0.106121 0.116683 0.201746 -0.152561 0.00000 5.13537578e-01 -2.43304691e+00 -6.98432154e-03 2.05186502e+02 7.19465289e+00 1.28242255e+02 5.03129589e+00 -2.93073008e+00 5.43148423e+01 -3.1459 0.0019 0.0022 0.0028 4.6696 8.8388 32.9366 41.3642 80.0751 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 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