Gaussian 09 GINC-KIMIK2028 CBGUSER 000079874 EM64L-G09RevD.01 12-Jun-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 198.9903999999999 0 1 AuxInfo=1/0/N:8,10,7,6,5,11,9,12,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s2s9s10;s3s4s6;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4645.inp" -scrdir="/scratch/" chk=000079874.chk nprocshared=4 mem=7GB #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 000079874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 9 11 12 18 12 6 7 8 12 13 14 9 15 10 16 11 11 17 1.729 1.7286 1.3567 0.981 1.2245 1.4913 1.3949 1.395 1.508 1.0961 1.0962 1.3948 1.0879 1.3948 1.0868 1.3948 1.3949 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 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 12 6 6 7 5 5 5 12 12 13 5 5 9 5 5 10 1 1 7 8 8 11 2 2 9 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 7 8 8 12 13 14 13 14 14 9 15 15 10 16 16 7 11 11 11 17 17 9 10 10 4 6 6 111.8996 120.0235 119.9815 119.9949 111.0936 110.4105 110.2011 108.6569 108.6999 107.6891 119.9992 119.739 120.2618 120.0061 120.7116 119.2822 117.8396 122.1572 120.0031 119.9914 119.0234 120.9852 122.1704 117.8243 120.0053 123.2348 112.8081 123.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 5 5 15 15 5 5 16 16 1 1 7 7 8 8 17 17 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 6 12 13 14 12 13 14 9 15 9 15 10 16 10 16 3 4 3 4 3 4 1 11 1 11 11 17 11 17 2 10 2 10 2 9 2 9 0.5773 179.0564 89.9943 -30.6282 -149.4687 -90.0075 149.37 30.5295 179.9913 -0.1056 -0.0069 179.8961 -179.9959 0.1195 0.0023 -179.8822 177.2834 -4.25 -61.0642 117.4024 55.8634 -125.67 -179.9346 0.0038 0.1629 -179.8987 0.0054 -179.9607 179.8916 -0.0745 -0.0959 179.9395 179.9684 0.0039 -179.9745 -0.0084 -0.0092 179.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3828 LenP2D= 12926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.08D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00656 0.00880 0.01635 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02256 0.04067 0.05066 0.06440 0.09948 0.13741 0.14714 0.15996 0.16001 0.16118 0.19110 0.22154 0.22888 0.23752 0.24631 0.24912 0.25001 0.25008 0.25938 0.27833 0.31794 0.32630 0.33617 0.34144 0.34238 0.35106 0.35160 0.35180 0.41777 0.42373 0.44393 0.46430 0.46491 0.47330 0.49946 0.51235 0.89920 RFO step: Lambda=-7.77708026D-06. 1 2 3 0.00142166 0.00000141 0.00000000 0.00000946 0.00000937 0.00000937 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42740 3.42565 2.65395 1.88250 2.35671 2.86533 2.67316 2.67664 2.88859 2.09067 2.08944 2.66256 2.06922 2.66491 2.07051 2.66609 2.66474 2.06724 1.90862 2.09933 2.10992 2.07383 1.98278 1.94787 1.94717 1.86452 1.86876 1.84481 2.10286 2.10535 2.07497 2.10858 2.09471 2.07988 2.06899 2.11506 2.09913 2.09191 2.11053 2.08074 2.11884 2.07428 2.09006 2.13500 1.91194 2.23622 -0.00482 3.12983 1.55893 -0.55040 -2.60989 -1.56615 2.60770 0.54821 -3.12720 0.00938 -0.00177 3.13480 3.12593 -0.01150 0.00060 -3.13682 3.09294 -0.05611 -1.03472 2.09942 0.93522 -2.21382 -3.13832 0.00088 0.00820 -3.13578 0.00147 -3.14118 3.13893 -0.00372 0.00032 3.14035 -3.13882 0.00121 3.13770 -0.00237 -0.00285 3.14026 -0.00090 -0.00097 0.00016 -0.00049 -0.00142 -0.00004 -0.00008 -0.00022 -0.00045 -0.00013 -0.00007 0.00007 -0.00011 -0.00004 -0.00007 -0.00027 0.00005 -0.00009 -0.00024 -0.00002 -0.00008 0.00010 -0.00019 0.00003 -0.00004 0.00007 0.00012 0.00003 -0.00008 -0.00011 0.00018 -0.00003 0.00000 0.00003 -0.00014 0.00013 0.00001 -0.00003 -0.00017 0.00020 0.00014 -0.00017 0.00003 0.00035 -0.00019 -0.00016 -0.00003 0.00008 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00009 0.00003 0.00002 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00068 -0.00060 -0.00101 -0.00009 0.00036 0.00023 -0.00004 0.00017 0.00018 0.00008 0.00007 0.00010 0.00013 -0.00003 0.00007 0.00041 0.00011 0.00011 0.00017 0.00001 0.00005 -0.00006 -0.00020 -0.00006 -0.00016 0.00016 0.00026 0.00004 0.00027 -0.00006 -0.00021 -0.00012 0.00021 -0.00009 0.00021 0.00000 -0.00021 0.00026 -0.00018 -0.00008 -0.00005 0.00019 -0.00014 0.00054 -0.00013 -0.00056 -0.00015 0.00018 0.00010 0.00009 0.00017 0.00000 -0.00002 0.00007 -0.00020 -0.00022 -0.00009 -0.00012 0.00019 0.00022 0.00008 0.00011 -0.00067 -0.00027 -0.00076 -0.00036 -0.00052 -0.00012 -0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00003 -0.00004 -0.00005 0.00000 0.00008 -0.00004 0.00004 0.00003 -0.00005 0.00004 -0.00004 -0.00260 -0.00285 0.00076 -0.00090 -0.00187 -0.00036 -0.00022 -0.00076 -0.00144 -0.00049 -0.00036 0.00005 -0.00047 -0.00008 -0.00030 -0.00097 -0.00003 -0.00040 -0.00104 -0.00001 -0.00041 0.00042 -0.00078 -0.00008 -0.00051 0.00054 0.00032 0.00067 -0.00049 -0.00077 0.00126 -0.00006 -0.00019 0.00025 -0.00070 0.00051 0.00019 -0.00027 -0.00103 0.00130 0.00061 -0.00081 0.00020 0.00067 -0.00017 -0.00049 -0.00019 0.00163 0.00022 0.00014 -0.00031 -0.00044 -0.00052 -0.00098 -0.00059 -0.00011 0.00005 0.00053 0.00061 0.00029 -0.00004 -0.00036 0.00171 0.00368 0.00149 0.00345 0.00265 0.00462 -0.00006 0.00003 -0.00053 -0.00043 -0.00006 0.00005 0.00025 0.00037 -0.00031 -0.00004 -0.00041 -0.00013 0.00042 0.00015 0.00030 0.00003 -0.00328 -0.00345 -0.00025 -0.00100 -0.00152 -0.00013 -0.00026 -0.00059 -0.00126 -0.00041 -0.00029 0.00015 -0.00034 -0.00012 -0.00023 -0.00057 0.00007 -0.00029 -0.00087 0.00000 -0.00035 0.00036 -0.00098 -0.00014 -0.00067 0.00070 0.00058 0.00071 -0.00022 -0.00083 0.00105 -0.00018 0.00002 0.00016 -0.00049 0.00051 -0.00002 -0.00001 -0.00121 0.00122 0.00056 -0.00062 0.00006 0.00126 -0.00025 -0.00100 -0.00035 0.00183 0.00032 0.00023 -0.00014 -0.00045 -0.00054 -0.00091 -0.00079 -0.00034 -0.00004 0.00041 0.00080 0.00051 0.00004 -0.00025 0.00105 0.00341 0.00073 0.00309 0.00213 0.00449 -0.00007 0.00006 -0.00051 -0.00038 -0.00008 0.00003 0.00021 0.00032 -0.00032 0.00004 -0.00045 -0.00009 0.00045 0.00010 0.00035 0.00000 3.42412 3.42220 2.65370 1.88150 2.35519 2.86520 2.67289 2.67604 2.88733 2.09026 2.08916 2.66271 2.06887 2.66480 2.07028 2.66553 2.66482 2.06694 1.90776 2.09933 2.10956 2.07419 1.98179 1.94773 1.94650 1.86521 1.86933 1.84553 2.10264 2.10452 2.07602 2.10840 2.09474 2.08004 2.06850 2.11556 2.09911 2.09191 2.10931 2.08197 2.11940 2.07366 2.09012 2.13626 1.91169 2.23522 -0.00518 3.13166 1.55926 -0.55018 -2.61002 -1.56660 2.60715 0.54730 -3.12798 0.00904 -0.00181 3.13522 3.12673 -0.01099 0.00065 -3.13707 3.09399 -0.05270 -1.03399 2.10251 0.93736 -2.20933 -3.13839 0.00094 0.00769 -3.13616 0.00139 -3.14115 3.13914 -0.00340 0.00000 3.14039 -3.13927 0.00112 3.13815 -0.00227 -0.00251 3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001417 0.000243 0.005856 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.837004e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 9 11 12 18 12 6 7 8 12 13 14 9 15 10 16 11 11 17 1.8137 1.8128 1.4044 0.9962 1.2471 1.5163 1.4146 1.4164 1.5286 1.1063 1.1057 1.409 1.095 1.4102 1.0957 1.4108 1.4101 1.0939 -DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 12 6 6 7 5 5 5 12 12 13 5 5 9 5 5 10 1 1 7 8 8 11 2 2 9 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 7 8 8 12 13 14 13 14 14 9 15 15 10 16 16 7 11 11 11 17 17 9 10 10 4 6 6 109.356 120.2825 120.8894 118.8215 113.6047 111.6048 111.5644 106.829 107.072 105.7 120.4848 120.6276 118.887 120.8129 120.0183 119.1683 118.5446 121.1839 120.2714 119.8578 120.9243 119.2179 121.4006 118.8478 119.7515 122.3262 109.5464 128.126 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 18 18 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 5 5 15 15 5 5 16 16 1 1 7 7 8 8 17 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 6 12 13 14 12 13 14 9 15 9 15 10 16 10 16 3 4 3 4 3 4 1 11 1 11 11 17 11 17 2 10 2 10 2 9 2 -0.2764 179.3261 89.3204 -31.5358 -149.5355 -89.7338 149.41 31.4103 -179.1752 0.5375 -0.1016 179.6111 179.1023 -0.659 0.0345 -179.7267 177.2122 -3.2148 -59.285 120.288 53.5843 -126.8427 -179.8125 0.0504 0.4699 -179.6671 0.0839 -179.9764 179.8472 -0.2131 0.0181 179.9285 -179.8412 0.0692 179.7771 -0.1356 -0.1636 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.9903999999999 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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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97452 1.00968 1.09094 0.91940 1.79781 1.78852 1.80233 0.22720 0.22801 0.22747 0.86638 0.74805 0.91687 0.81874 0.63985 0.95441 0.74382 1.22404 0.97448 1.00979 1.09035 0.91874 1.78424 1.80336 1.80108 0.22830 0.22681 0.22759 0.69388 0.93670 0.90090 0.55026 0.92778 0.93007 1.13228 0.85945 0.95135 0.86614 1.02807 1.26404 1.18750 0.21739 0.50204 0.38322 1.13250 0.85918 0.97605 0.84138 1.28168 1.01094 1.10202 0.42434 0.35926 0.21968 1.17434 0.81400 0.75868 0.33656 0.89620 0.92763 0.78801 -0.14697 -0.27232 0.15103 1.17414 0.81411 0.72515 0.70808 0.88502 0.95637 0.89562 0.09353 0.27328 0.15707 1.17433 0.81398 0.75184 0.52269 0.89894 0.94905 0.79268 0.03831 0.20625 0.22062 1.17435 0.81404 0.75393 0.52981 0.91894 0.93613 0.78129 0.12433 0.13759 0.23243 1.17433 0.81390 0.74559 0.62711 0.90964 0.84011 0.85857 0.02050 -0.12133 0.22993 1.17435 0.81405 0.75477 0.49763 0.91694 0.93315 0.78221 0.00415 0.09953 0.21547 1.17433 0.81392 0.74476 0.64065 0.80800 0.94813 0.85388 -0.02637 -0.03667 0.22348 1.17459 0.81403 0.81115 0.18987 0.81917 0.72742 0.91547 0.07127 0.18210 0.11029 0.50958 0.22414 0.50965 0.22711 0.51507 0.22298 0.51911 0.23606 0.51469 0.22580 0.47659 0.13937 3.3533 -1.1095 -1.6571 3.9014 -78.7950 -76.8439 -86.5445 2.6658 1.0016 -0.6289 1.9328 3.8839 -5.8167 2.6658 1.0016 -0.6289 196.8023 -38.9358 -13.3707 45.1777 -8.2711 22.7070 41.3011 -8.1888 -3.9553 1.9346 -2956.4629 -716.5330 -263.3494 93.2002 212.6032 65.8841 6.1889 33.8178 6.7679 -652.1855 -576.9963 -172.0897 12.6885 10.8195 17.4921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,10,7,6,5,11,9,12,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s2s9s10;s3s4s6;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.294440 0.000000 7.232440 8.272486 0.000000 5.842159 6.654539 2.323965 0.000000 4.107117 4.650339 3.760914 2.934968 0.000000 5.311717 6.166517 2.396952 2.499143 1.516266 0.000000 2.777931 4.127735 4.614964 3.550209 1.414573 2.542290 0.000000 4.625684 4.101459 4.594572 3.600578 1.416415 2.551557 2.437020 0.000000 1.813704 2.818094 5.933001 4.567268 2.451206 3.839662 1.408964 2.812309 0.000000 4.123865 2.782317 5.919876 4.609200 2.457896 3.849881 2.820857 1.410210 2.439957 0.000000 2.815997 1.812776 6.490342 5.021811 2.837786 4.353964 2.445350 2.440728 1.410835 1.410122 0.000000 5.994441 6.910726 1.404410 1.247115 2.547891 1.528574 3.389476 3.402568 4.630748 4.643451 5.149884 0.000000 5.307245 6.660714 2.611109 3.160707 2.181368 1.106337 2.713268 3.422681 4.098703 4.603408 4.873225 2.130665 0.000000 6.173315 6.654658 2.569914 3.194370 2.180367 1.105686 3.415165 2.724506 4.595145 4.111408 4.875968 2.133407 1.763109 0.000000 2.875494 4.980211 4.520608 3.691173 2.185916 2.761551 1.094982 3.437526 2.162119 3.915644 3.429002 3.463060 2.530578 3.752405 0.000000 5.721349 4.949044 4.471975 3.770329 2.181629 2.765565 3.433867 1.095669 3.907922 2.166864 3.428349 3.475831 3.755362 2.536877 4.351343 0.000000 4.981814 2.888962 6.690911 5.379552 3.452891 4.734067 3.914737 2.184255 3.426754 1.093936 2.165897 5.461482 5.558885 4.827634 5.009440 2.506462 0.000000 7.790682 8.842383 0.996175 2.404168 4.506819 3.272672 5.289276 5.279239 6.554667 6.548913 7.104508 1.972845 3.521993 3.498437 5.163956 5.135158 7.284952 0.000000 1.3980094 0.3362345 0.2928810 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3797 LenP2D= 12774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1377.98306529194 -1377.92401052256 0.059054769379 -1378.16224308134 -0.238232558776 -1378.03568943351 0.126553647822 -1378.24470674017 -0.209017306656 -1378.26269703018 -0.017990290005 -1378.26478700160 -0.002089971426 -1378.26491829087 -0.000131289271 -1378.26492499048 -0.000006699609 -1378.26492645509 -0.000001464611 -1378.26504017242 -0.000113717329 -1378.26504029775 -0.000000125328 -1378.26504020717 0.000000090578 -1378.26504039916 -0.000000191984 -1378.26504040532 -0.000000006168 -1378.26504040537 -0.000000000045 -1378.26504040547 -0.000000000097 -1378.26504040547 -0.000000000001 -1378.26504041 18 1.374395167363e+03 -4.918918050358e+03 1.335376608927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31927884e+00 -4.36497634e-01 -6.51950978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.023880905 0.031262300 0.003381705 -0.038859977 -0.002912210 0.009763248 0.023437291 -0.001015023 -0.021041188 -0.009176989 0.002244161 0.040529366 0.005215171 0.000942516 -0.005401032 0.004692452 -0.001257736 -0.006590685 0.003717100 0.002007652 -0.001413143 -0.001461432 -0.007465921 0.000775970 0.014585756 -0.011152759 -0.002350510 0.004728974 -0.010175354 0.000061433 0.016278689 -0.003421522 -0.003671802 -0.012575948 0.000542118 -0.015858942 0.004700499 0.003489742 -0.004456402 0.004849157 -0.002397264 -0.004516095 -0.000109819 0.005016946 -0.000308917 0.003883920 -0.004339971 -0.000698144 -0.005131197 -0.002781880 0.001469960 0.005107257 0.001414204 0.010325178 0.040529366 0.011866251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1378.27551519268 -1378.27733161763 -0.001816424946 -1378.27730606945 0.000025548180 -1378.27734485358 -0.000038784131 -1378.27734627292 -0.000001419337 -1378.27734750273 -0.000001229811 -1378.27746015859 -0.000112655863 -1378.27746034599 -0.000000187400 -1378.27746025278 0.000000093215 -1378.27746037010 -0.000000117324 -1378.27746037288 -0.000000002782 -1378.27746037324 -0.000000000357 -1378.27746037329 -0.000000000047 -1378.27746037329 -0.000000000002 -1378.27746037 14 1.373532363309e+03 -4.876504396219e+03 1.314661399887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.715063 -100.715001 -18.824335 -18.782656 -10.054891 -9.986608 -9.985898 -9.946036 -9.942855 -9.937176 -9.936395 -9.932112 -9.193954 -9.193866 -7.020083 -7.020005 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1.191949 1.278829 1.339166 1.414834 1.544724 1.656290 5.846493 5.850081 5.883597 5.889230 5.911882 5.947594 8.732379 8.896265 22.242088 22.385232 22.498638 22.547829 22.606919 22.635856 22.659783 22.757375 41.432015 41.508294 217.626655 217.808813 137.016873 137.016885 29.116308 29.117043 15.958372 15.955996 15.955888 15.956024 15.954814 15.954763 15.954003 15.954902 21.398300 21.398294 20.478790 20.478809 20.497815 20.497836 20.498146 20.498208 2.513207 2.858588 1.910381 2.515235 2.226783 1.825026 1.947724 2.011847 1.789409 1.621266 1.773333 1.515760 1.248428 1.563071 1.774749 1.698281 1.931795 1.571596 1.833937 1.215954 1.514514 2.207213 1.852323 1.514401 1.973702 1.667683 2.402341 2.281005 2.539076 2.415342 1.565840 1.828304 1.877846 1.663756 1.845131 2.642998 2.927142 1.596002 1.693256 1.387752 1.316976 1.510228 1.479446 1.443110 1.271173 1.812415 1.960143 1.138897 1.307778 1.239862 1.268941 1.305950 1.335201 1.313431 1.614769 1.247100 2.592117 1.674974 1.675316 1.740601 2.290664 1.872695 1.796080 1.791608 2.232999 1.705385 1.972319 2.027353 1.700432 2.997382 2.449771 2.132143 2.478005 2.478448 2.529325 3.090095 2.531298 2.674107 2.912328 2.698507 2.787624 2.840881 2.528069 2.668021 3.076967 2.812748 2.796819 2.553298 2.963107 2.629113 3.027135 3.000629 2.942408 2.910211 3.027688 2.924083 2.924394 2.737205 3.102051 3.366181 2.686017 2.993839 3.551047 2.834438 2.810226 3.073333 4.826719 5.188730 16.525446 16.519261 16.515124 16.576347 16.578855 16.512962 34.828087 34.907933 57.408389 57.400511 57.408279 57.408112 57.401402 57.383572 57.396340 57.384004 105.855038 105.843084 561.843091 562.042032 1.373532363309D+03 PT460.600S 2017-06-12T04:12:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H 0.021981 0.027808 -0.391485 -0.207044 0.572840 -0.682363 -0.368682 -0.402825 -0.098346 -0.192237 -0.144110 0.184631 0.266273 0.263241 0.261945 0.244829 0.259503 0.384040 0.00000 -9.98661 -9.98590 -9.94604 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-0.19762 0.10081 -0.49462 0.09610 -0.83154 -0.21493 -0.21596 -0.06095 -0.01166 -0.01878 -0.03860 0.10076 -0.03062 -0.51838 0.32359 -0.00007 0.00298 0.00112 -0.00095 0.00017 -0.00039 -0.00439 -0.00030 -0.00619 -0.00974 0.00279 -0.00108 0.00126 -0.00099 0.00005 0.00061 -0.02512 0.00828 -0.00082 -0.00006 0.00001 0.00001 0.00049 -0.00008 -0.00032 0.00045 0.00027 0.00076 0.00142 0.00035 0.00025 0.00034 0.00023 0.00023 -0.00007 0.00008 0.00004 0.00002 0.00000 -0.00001 0.00979 0.00407 -0.00935 0.00695 0.00964 -0.01998 0.00818 0.03254 0.06556 -0.04309 0.05362 0.03491 0.00833 0.04531 0.00362 0.02128 0.03453 -0.00747 -0.04069 0.01225 -0.00704 0.07654 0.06510 -0.01266 -0.00143 -0.02604 0.00127 -0.00504 0.00490 0.01492 -0.01559 0.02101 0.01041 -0.07490 0.01461 0.01366 0.14289 1.28564 -0.14091 -0.26867 -0.47010 -0.24475 0.19357 0.15148 0.30718 -0.51481 -0.60601 0.07775 -0.00248 -0.08860 -0.03948 -0.01938 -0.33644 -0.43947 0.29202 0.06412 -0.03218 0.07714 0.30126 0.04275 -0.10851 0.04038 -0.09952 0.05135 0.02621 -0.13936 0.43268 0.16301 -0.37684 0.19952 -0.27497 0.01349 -0.02981 0.08067 0.03193 0.06356 -0.17972 0.00672 0.08926 -0.01126 0.01885 -0.16953 -0.19437 0.16051 0.21449 -0.09309 -0.44941 0.69419 -0.97289 0.07164 -0.54499 1.68653 -0.24161 -0.08012 -0.23694 0.36714 -0.28676 -0.23387 -0.18557 -0.12713 -0.02500 -0.03824 0.06259 0.03339 -0.45229 -0.15942 0.20860 -0.26514 -0.00209 -0.00422 -0.00141 -0.01261 0.00045 -0.00077 -0.02032 -0.00589 -0.04026 0.02558 -0.03172 0.01545 -0.04538 -0.03513 0.00156 -0.01258 -0.01020 0.00661 -0.00420 -0.00125 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97482 1.00995 1.09276 0.92272 1.79685 1.78796 1.80247 0.22760 0.22844 0.22770 0.85019 0.73575 0.91587 0.83207 0.67222 0.96870 0.74384 1.22401 0.97479 1.01003 1.09258 0.92121 1.78263 1.80335 1.80132 0.22886 0.22706 0.22781 0.66763 0.93350 0.90094 0.57497 0.94502 0.94753 1.13238 0.85938 0.95452 0.89007 1.00550 1.26344 1.17378 0.22923 0.51278 0.39274 1.13256 0.85913 0.98022 0.85050 1.28781 1.01067 1.07167 0.43965 0.36505 0.21373 1.17439 0.81406 0.75658 0.37386 0.88504 0.91496 0.78347 -0.14461 -0.26056 0.16593 1.17419 0.81414 0.72218 0.73050 0.87334 0.95259 0.88394 0.09236 0.26908 0.15265 1.17437 0.81401 0.75260 0.54091 0.88977 0.94588 0.78451 0.03476 0.19895 0.22473 1.17439 0.81407 0.75392 0.54765 0.91038 0.92965 0.77344 0.11783 0.13073 0.23416 1.17446 0.81393 0.74304 0.66470 0.88846 0.81172 0.84526 0.00261 -0.11489 0.22977 1.17439 0.81408 0.75554 0.51259 0.90795 0.92870 0.77760 0.00070 0.10367 0.21956 1.17446 0.81395 0.74250 0.67792 0.77385 0.93367 0.83794 -0.01390 -0.06403 0.22716 1.17472 0.81402 0.81196 0.23394 0.80557 0.70914 0.89614 0.07453 0.18838 0.09398 0.50443 0.22713 0.50460 0.22862 0.51073 0.22742 0.51432 0.24383 0.51040 0.23024 0.47173 0.14625 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.013910 -0.007057 -0.413810 -0.210979 0.536881 -0.664962 -0.360472 -0.386220 -0.059077 -0.194766 -0.103538 0.197621 0.268439 0.266780 0.261846 0.241843 0.259360 0.382019 0.00000 1.34079528e+00 -5.09776989e-01 -7.16879483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4080 -1.2957 -1.8221 4.0759 -80.8951 -77.0288 -87.6559 3.0447 0.1929 -0.6457 0.9648 4.8311 -5.7960 3.0447 0.1929 -0.6457 207.7692 -41.3026 -13.8158 47.4794 -9.4657 20.3427 41.7267 -8.8618 -3.7166 1.8166 -3176.2721 -739.9667 -270.7063 100.9639 196.1395 72.1839 6.0009 20.4619 6.3825 -694.9500 -629.2917 -178.0243 12.6123 7.7802 18.3898 0 -1378.2774604 7.548E-9 4.061E-4 0.7173371,3.591837,-4.3091741,2.2636381,0.1433794,-0.4800337 C01 [X(C8H6Cl2O2)] 1.3407953 -0.509777 -0.7168795 @ 0.000570704 -0.000691438 -0.000070470 0.000948236 0.000033644 -0.000212513 0.000465653 -0.000005052 -0.000000933 0.000191745 -0.000260951 -0.001403042 -0.000160136 -0.000110802 0.000167241 0.000498162 0.000014367 0.000052747 0.000037475 0.000274821 0.000004529 0.000159193 0.000032713 -0.000032368 -0.000722437 0.000292012 0.000125294 -0.000268105 -0.000066606 0.000046198 -0.000752766 0.000354332 0.000121588 -0.000649387 0.000406620 0.001438505 -0.000049550 -0.000084564 0.000094815 -0.000132947 -0.000009017 0.000059541 0.000086857 -0.000152667 -0.000015164 -0.000032464 0.000059575 -0.000006964 0.000195867 0.000010406 -0.000054741 -0.000386101 -0.000097395 -0.000314264 198.9903999999999 AuxInfo=1/0/N:8,10,7,6,5,11,9,12,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s2s9s10;s3s4s6;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000079874 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.9903999999999 0 1 AuxInfo=1/0/N:8,10,7,6,5,11,9,12,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s2s9s10;s3s4s6;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28739.inp" -scrdir="/scratch/" chk=000079874-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 0 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 (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| 0.001440 0.000403 0.132064 0.025551 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.211452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.0331986141 148 336 148 52 52 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,10,7,6,5,11,9,12,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s2s9s10;s3s4s6;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.294440 0.000000 7.232439 8.272486 0.000000 5.842158 6.654539 2.323966 0.000000 4.107116 4.650339 3.760915 2.934968 0.000000 5.311716 6.166516 2.396952 2.499143 1.516266 0.000000 2.777931 4.127735 4.614965 3.550209 1.414573 2.542290 0.000000 4.625684 4.101459 4.594572 3.600577 1.416415 2.551556 2.437020 0.000000 1.813704 2.818095 5.933001 4.567268 2.451206 3.839662 1.408963 2.812309 0.000000 4.123865 2.782317 5.919876 4.609199 2.457896 3.849880 2.820857 1.410211 2.439957 0.000000 2.815997 1.812776 6.490343 5.021810 2.837786 4.353964 2.445350 2.440728 1.410836 1.410122 0.000000 5.994440 6.910725 1.404411 1.247115 2.547891 1.528574 3.389475 3.402567 4.630748 4.643450 5.149884 0.000000 5.307245 6.660714 2.611109 3.160707 2.181368 1.106337 2.713268 3.422681 4.098703 4.603408 4.873225 2.130664 0.000000 6.173314 6.654658 2.569914 3.194369 2.180367 1.105686 3.415164 2.724506 4.595145 4.111407 4.875968 2.133407 1.763108 0.000000 2.875493 4.980210 4.520608 3.691172 2.185916 2.761551 1.094982 3.437525 2.162118 3.915644 3.429001 3.463060 2.530578 3.752405 0.000000 5.721348 4.949044 4.471976 3.770329 2.181629 2.765565 3.433867 1.095669 3.907922 2.166864 3.428349 3.475831 3.755362 2.536878 4.351343 0.000000 4.981814 2.888961 6.690912 5.379552 3.452891 4.734067 3.914737 2.184255 3.426755 1.093936 2.165897 5.461482 5.558885 4.827634 5.009440 2.506462 0.000000 7.790681 8.842382 0.996175 2.404168 4.506819 3.272671 5.289275 5.279238 6.554667 6.548913 7.104508 1.972845 3.521993 3.498437 5.163956 5.135158 7.284952 0.000000 C8H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,10,7,6,5,11,9,12,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s2s9s10;s3s4s6;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;; 1.3980094 0.3362345 0.2928810 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= 4278 NPrTT= 21178 LenC2= 3797 LenP2D= 12774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1378.01911217760 -1377.94161305948 0.077499118121 -1378.17771247512 -0.236099415641 -1377.93783872790 0.239873747225 -1378.25194447390 -0.314105746000 -1378.27425578301 -0.022311309119 -1378.27718177562 -0.002925992601 -1378.27736429627 -0.000182520653 -1378.27737201149 -0.000007715221 -1378.27737407518 -0.000002063692 -1378.27744714883 -0.000073073648 -1378.27744714660 0.000000002227 -1378.27744714522 0.000000001382 -1378.27744734633 -0.000000201111 -1378.27744735600 -0.000000009666 -1378.27744735640 -0.000000000406 -1378.27744735650 -0.000000000094 -1378.27744735649 0.000000000009 -1378.27744735650 -0.000000000009 -1378.27744736 19 1.373532307708e+03 -4.876504341310e+03 1.314661387631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451357. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 2.68D+02 8.09D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 5.98D+01 1.90D+00. 54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 4.72D-01 1.15D-01. 54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 1.30D-03 4.97D-03. 46 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 2.09D-07 4.85D-05. 10 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 2.62D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 8.76D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.626 -3.464 105.827 -14.200 -0.410 62.605 268.827 -11.268 208.690 -45.953 -2.453 112.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.100S 2017-06-12T04:15:18.000+02:00 -100.71506 -100.71500 -18.82434 -18.78266 -10.05489 -9.98661 -9.98590 -9.94604 -9.94286 -9.93718 -9.93640 -9.93211 -9.19395 -9.19387 -7.02008 -7.02001 -7.00591 -7.00584 -7.00530 -7.00523 -1.03093 -0.95179 -0.84006 -0.78585 -0.78317 -0.73047 -0.69197 -0.66502 -0.58548 -0.57588 -0.53778 -0.47348 -0.46440 -0.46176 -0.43017 -0.42311 -0.42079 -0.40272 -0.39585 -0.37579 -0.36128 -0.35287 -0.34525 -0.33572 -0.30516 -0.29826 -0.29102 -0.28773 -0.26874 -0.24866 -0.24233 -0.22878 -0.07049 -0.06372 -0.05932 -0.05049 0.00833 0.02620 0.06495 0.08046 0.09871 0.13048 0.13815 0.13909 0.14438 0.15185 0.15327 0.18325 0.20271 0.22219 0.24384 0.25326 0.27160 0.28478 0.29045 0.30605 0.32240 0.32915 0.33651 0.34388 0.35446 0.36276 0.37746 0.38505 0.39457 0.39918 0.42058 0.43612 0.46223 0.46724 0.47812 0.48981 0.50489 0.51228 0.53592 0.59041 0.60409 0.60922 0.63418 0.64612 0.65227 0.66828 0.69121 0.71065 0.71243 0.72588 0.72761 0.78218 0.82460 0.82647 0.84375 0.86526 0.90469 0.90741 0.93357 0.95334 0.99293 1.02450 1.03147 1.05866 1.08895 1.14372 1.19194 1.27881 1.33917 1.41482 1.54472 1.65629 5.84652 5.85008 5.88360 5.88923 5.91188 5.94762 8.73238 8.89626 22.24209 22.38523 22.49864 22.54783 22.60692 22.63586 22.65978 22.75738 41.43201 41.50829 217.62666 217.80881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.013949 -0.007063 -0.413798 -0.210956 0.536806 -0.664936 -0.360503 -0.386127 -0.059049 -0.194816 -0.103482 0.197568 0.268441 0.266781 0.261857 0.241827 0.259377 0.382022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C C C -0.013949 -0.007063 -0.031777 -0.210956 0.536806 -0.129714 -0.098646 -0.144300 -0.059049 0.064561 -0.103482 0.197568 0.00000 1.37249234e+00 -4.28924868e-01 -7.09935767e-01 1.54626022e+02 -3.46431621e+00 1.05827443e+02 -1.41996872e+01 -4.09539003e-01 6.26046101e+01 -9.3274 -0.0026 -0.0023 -0.0018 6.0869 7.3425 15.4404 24.4526 58.5189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8447 24.2932 58.5141 125.9366 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