Gaussian 09 GINC-KIMIK2199 CBGUSER 000008342 EM64L-G09RevD.01 17-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 223.01179999999988 0 1 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-119596.inp" -scrdir="/scratch/" chk=000008342.chk nprocshared=24 mem=100GB #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 000008342 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 12 12 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 12.0000000 12.0000000 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 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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 13 13 14 11 12 7 8 6 7 9 8 10 11 12 13 15 14 16 12 14 17 18 1.7319 1.7318 1.2258 1.2258 1.3948 1.4755 1.4007 1.4755 1.4007 1.4865 1.4865 1.3951 1.0868 1.395 1.0867 1.3388 1.3929 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 6 6 14 1 1 7 2 2 8 9 9 14 10 10 13 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 8 11 11 14 17 17 13 18 18 120.6728 119.8757 119.4514 120.6646 119.8839 119.4514 120.393 121.9535 117.6536 120.3976 121.9468 117.6556 120.065 121.3297 118.6052 120.0594 121.3299 118.6107 115.3809 122.9413 121.6777 115.3794 122.9449 121.6757 120.0551 119.9618 119.983 120.0607 119.9608 119.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 5 5 15 15 6 6 16 16 1 1 7 7 9 9 17 17 5 5 5 5 5 5 5 5 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 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 10 8 10 3 11 3 11 13 15 13 15 4 12 4 12 14 16 14 16 1 12 1 12 2 11 2 11 14 17 14 17 13 18 13 18 2 8 2 8 10 18 10 18 0.0087 -179.982 -179.9999 0.0094 -179.9899 -0.03 0.0186 179.9785 -0.0047 -179.9923 179.9868 -0.0007 -179.941 0.0265 0.0497 -179.9828 -0.0142 -179.9986 179.995 0.0106 -0.0188 179.9743 -179.978 0.015 -0.0418 179.9249 179.9912 -0.0421 0.0047 -179.9953 179.9926 -0.0074 0.0143 -180.0 179.999 -0.0152 -0.0222 -179.9864 179.9853 0.0211 -0.0095 -179.9953 179.9905 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 5050 NPrTT= 25504 LenC2= 4525 LenP2D= 15384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01014 0.01018 0.01019 0.01599 0.01650 0.01869 0.01901 0.01945 0.02112 0.02116 0.02118 0.02161 0.02164 0.02172 0.02262 0.14273 0.16000 0.16000 0.16006 0.22000 0.22567 0.24301 0.24501 0.25000 0.25000 0.25000 0.25000 0.25018 0.26204 0.26641 0.32313 0.32749 0.34514 0.34652 0.35166 0.35187 0.35236 0.35264 0.36349 0.41180 0.41868 0.45533 0.46023 0.46708 0.47562 0.57918 0.86640 0.92853 RFO step: Lambda=-3.52951166D-05 EMin= 1.01432608D-02 1 2 3 0.00175304 0.00000213 0.00000000 0.00000197 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.37803 3.37796 2.38742 2.38742 2.68813 2.82746 2.67345 2.82745 2.67345 2.84661 2.84666 2.66809 2.06823 2.66809 2.06823 2.59605 2.67809 2.06935 2.06935 2.11720 2.09261 2.07337 2.11720 2.09261 2.07337 2.13505 2.11426 2.03388 2.13506 2.11423 2.03389 2.09464 2.07110 2.11745 2.09463 2.07109 2.11746 2.01993 2.13114 2.13212 2.01993 2.13117 2.13208 2.09594 2.09204 2.09520 2.09594 2.09205 2.09520 0.00006 -3.14158 -3.14156 -0.00002 -3.14150 -0.00024 0.00012 3.14138 0.00002 -3.14158 3.14158 -0.00002 -3.14129 0.00017 0.00035 -3.14138 0.00002 3.14159 3.14157 -0.00005 -0.00019 3.14146 -3.14145 0.00020 -0.00041 3.14124 3.14131 -0.00022 -0.00002 3.14157 3.14158 -0.00001 -0.00002 -3.14158 -3.14159 0.00004 0.00016 -3.14150 -3.14149 0.00003 0.00002 3.14158 -3.14157 -0.00001 0.00121 0.00122 0.00107 0.00107 -0.00030 -0.00084 0.00027 -0.00084 0.00027 -0.00169 -0.00169 -0.00075 -0.00006 -0.00075 -0.00006 -0.00060 -0.00039 -0.00017 -0.00017 -0.00010 -0.00014 0.00024 -0.00010 -0.00014 0.00024 0.00012 -0.00007 -0.00005 0.00012 -0.00006 -0.00005 0.00005 -0.00038 0.00034 0.00005 -0.00038 0.00034 -0.00037 0.00022 0.00015 -0.00037 0.00021 0.00016 0.00010 0.00003 -0.00013 0.00010 0.00003 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00447 0.00448 0.00196 0.00196 0.00001 -0.00134 -0.00004 -0.00134 -0.00004 -0.00055 -0.00056 -0.00007 0.00034 -0.00007 0.00034 -0.00029 -0.00018 0.00019 0.00019 0.00041 -0.00009 -0.00033 0.00042 -0.00009 -0.00033 0.00004 0.00069 -0.00073 0.00004 0.00069 -0.00073 0.00013 -0.00308 0.00295 0.00013 -0.00308 0.00295 0.00149 -0.00180 0.00031 0.00149 -0.00180 0.00032 -0.00004 0.00028 -0.00024 -0.00004 0.00027 -0.00023 0.00004 0.00000 0.00003 0.00000 0.00007 -0.00002 0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00007 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00008 -0.00004 0.00000 0.00005 -0.00001 0.00007 0.00003 0.00010 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 -0.00005 -0.00001 -0.00009 0.00002 -0.00001 0.00001 -0.00001 0.00186 0.00189 0.00036 0.00037 -0.00018 -0.00146 0.00099 -0.00145 0.00099 -0.00527 -0.00529 -0.00168 -0.00036 -0.00169 -0.00036 -0.00060 -0.00061 -0.00059 -0.00059 -0.00057 -0.00042 0.00099 -0.00057 -0.00042 0.00099 0.00080 -0.00100 0.00020 0.00079 -0.00098 0.00019 0.00018 -0.00093 0.00075 0.00018 -0.00092 0.00075 -0.00275 0.00238 0.00037 -0.00275 0.00237 0.00038 0.00024 0.00026 -0.00050 0.00025 0.00025 -0.00050 -0.00031 -0.00015 -0.00019 -0.00003 -0.00083 0.00065 -0.00095 0.00053 0.00003 0.00000 0.00015 0.00012 -0.00043 -0.00004 -0.00058 -0.00019 -0.00001 0.00000 0.00014 0.00015 0.00100 0.00078 -0.00046 -0.00068 0.00068 0.00040 0.00029 0.00001 0.00001 0.00000 0.00004 0.00003 0.00005 -0.00002 0.00004 -0.00003 -0.00017 0.00013 0.00007 0.00037 -0.00005 0.00002 -0.00004 0.00003 0.00633 0.00637 0.00232 0.00232 -0.00018 -0.00280 0.00096 -0.00279 0.00096 -0.00582 -0.00585 -0.00176 -0.00002 -0.00176 -0.00002 -0.00089 -0.00079 -0.00039 -0.00040 -0.00015 -0.00051 0.00066 -0.00015 -0.00052 0.00066 0.00084 -0.00031 -0.00053 0.00083 -0.00029 -0.00054 0.00031 -0.00401 0.00370 0.00031 -0.00400 0.00369 -0.00126 0.00058 0.00068 -0.00126 0.00056 0.00070 0.00021 0.00053 -0.00074 0.00021 0.00053 -0.00074 -0.00027 -0.00015 -0.00015 -0.00004 -0.00076 0.00063 -0.00088 0.00051 0.00003 -0.00001 0.00015 0.00010 -0.00047 -0.00011 -0.00059 -0.00023 0.00001 -0.00001 0.00012 0.00011 0.00092 0.00074 -0.00045 -0.00063 0.00067 0.00047 0.00032 0.00011 0.00000 -0.00001 0.00005 0.00004 0.00003 -0.00002 0.00004 0.00000 -0.00014 0.00008 0.00006 0.00027 -0.00003 0.00001 -0.00002 0.00002 3.38436 3.38433 2.38974 2.38974 2.68795 2.82466 2.67441 2.82466 2.67441 2.84079 2.84081 2.66633 2.06821 2.66633 2.06821 2.59516 2.67730 2.06896 2.06896 2.11705 2.09210 2.07404 2.11705 2.09210 2.07404 2.13589 2.11395 2.03334 2.13590 2.11394 2.03335 2.09494 2.06709 2.12115 2.09494 2.06709 2.12115 2.01867 2.13172 2.13279 2.01867 2.13174 2.13278 2.09615 2.09257 2.09447 2.09614 2.09258 2.09447 -0.00021 3.14145 3.14147 -0.00005 3.14092 0.00038 -0.00076 -3.14130 0.00005 3.14159 -3.14146 0.00009 3.14142 0.00006 -0.00024 3.14158 0.00003 3.14158 -3.14150 0.00006 0.00073 -3.14099 3.14128 -0.00044 0.00026 -3.14148 -3.14156 -0.00011 -0.00002 3.14157 -3.14156 0.00002 0.00001 3.14159 -3.14155 0.00004 0.00002 -3.14142 -3.14144 0.00031 -0.00001 3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001692 0.000408 0.007094 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.828033e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 13 13 14 11 12 7 8 6 7 9 8 10 11 12 13 15 14 16 12 14 17 18 1.7876 1.7875 1.2634 1.2634 1.4225 1.4962 1.4147 1.4962 1.4147 1.5064 1.5064 1.4119 1.0945 1.4119 1.0945 1.3738 1.4172 1.0951 1.0951 -DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0017|-DE/DX = -0.0017|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 6 6 14 1 1 7 2 2 8 9 9 14 10 10 13 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 8 11 11 14 17 17 13 18 18 121.3069 119.8976 118.7955 121.3065 119.898 118.7955 122.3294 121.138 116.5327 122.3302 121.1366 116.5332 120.0138 118.6652 121.321 120.0137 118.6649 121.3213 115.7332 122.1055 122.1613 115.7334 122.1072 122.1593 120.0885 119.8651 120.0464 120.0883 119.8654 120.0462 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 5 5 15 15 6 6 16 16 1 1 7 7 9 9 17 5 5 5 5 5 5 5 5 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 11 11 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 10 8 10 3 11 3 11 13 15 13 15 4 12 4 12 14 16 14 16 1 12 1 12 2 11 2 11 14 17 14 17 13 18 13 18 2 8 2 8 10 18 10 0.0034 180.0007 180.0018 -0.0009 180.0055 -0.0139 0.0071 -180.0123 0.0009 180.0006 -180.0007 -0.001 180.0173 0.0098 0.02 180.0125 0.0011 179.9996 -180.0015 -0.003 -0.0109 -180.0078 180.0082 0.0113 -0.0235 -180.02 -180.0161 -0.0126 -0.0011 179.9988 -180.0007 -0.0008 -0.0012 180.0007 -179.9997 0.0022 0.009 -179.9947 -179.9944 0.002 0.0012 179.9993 180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.01179999999988 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.222400 0.000000 2.925018 5.079334 0.000000 5.079441 2.924832 5.351600 0.000000 4.090964 4.607493 2.347284 3.601965 0.000000 4.607753 4.090866 3.602000 2.347338 1.394800 0.000000 2.723275 4.093910 1.225814 4.125804 1.475473 2.494433 0.000000 4.094109 2.723175 4.125804 1.225814 2.494331 1.475473 2.900000 0.000000 5.206582 6.008178 2.789074 4.765715 1.400691 2.419451 2.484205 3.776630 0.000000 6.008438 5.206483 4.765767 2.789163 2.419551 1.400691 3.776762 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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 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 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 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 0.74384 1.22400 0.97495 1.00924 1.09957 0.91154 1.78853 1.79797 1.80132 0.22792 0.22698 0.22741 0.74885 0.87128 0.90515 0.61835 0.78560 0.92741 0.74384 1.22400 0.97495 1.00924 1.09958 0.91153 1.78853 1.79797 1.80131 0.22792 0.22698 0.22741 0.74891 0.87129 0.90515 0.61830 0.78551 0.92736 1.13250 0.85914 0.97904 0.85128 1.36011 1.08167 0.94120 0.41937 0.18754 0.33033 1.13250 0.85914 0.97904 0.85129 1.36010 1.08167 0.94120 0.41936 0.18754 0.33034 1.17428 0.81372 0.75606 0.43986 0.92002 0.93287 0.79066 -0.04939 -0.27533 0.22469 1.17428 0.81372 0.75606 0.43986 0.92002 0.93287 0.79066 -0.04941 -0.27538 0.22468 1.17447 0.81367 0.79072 0.28889 0.93429 0.88161 0.71550 0.06408 0.09153 0.16285 1.17447 0.81367 0.79072 0.28899 0.93428 0.88160 0.71548 0.06413 0.09153 0.16285 1.17436 0.81396 0.75737 0.54418 0.92021 0.97539 0.73089 0.03082 0.20478 0.20567 1.17436 0.81396 0.75738 0.54412 0.92022 0.97543 0.73091 0.03085 0.20480 0.20566 1.17439 0.81371 0.74388 0.70157 0.84020 0.92618 0.82693 0.04270 -0.02559 0.24293 1.17439 0.81371 0.74389 0.70149 0.84025 0.92620 0.82691 0.04278 -0.02552 0.24293 1.17439 0.81409 0.75935 0.52112 0.95106 0.93299 0.73734 0.11321 -0.01114 0.22976 1.17439 0.81409 0.75935 0.52108 0.95109 0.93300 0.73734 0.11323 -0.01119 0.22975 0.51325 0.19347 0.51329 0.19337 0.51846 0.23099 0.51848 0.23095 3.5994 0.0006 0.0014 3.5994 -79.8267 -104.8004 -92.5703 -0.0019 0.0002 0.0046 12.5724 -12.4013 -0.1711 -0.0019 0.0002 0.0046 165.4787 0.0051 -0.0186 64.1179 0.0049 -0.0041 32.4977 0.0017 0.0148 0.0009 -2668.6312 -1494.6806 -96.1790 -0.0344 0.0443 -0.0199 0.0245 0.0309 -0.0135 -654.2666 -527.0164 -240.2448 -0.0034 0.0022 -0.0045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.273919 0.000000 2.983053 5.188194 0.000000 5.188206 2.983032 5.503765 0.000000 4.171796 4.696895 2.420041 3.699415 0.000000 4.696921 4.171780 3.699418 2.420044 1.422495 0.000000 2.793354 4.189338 1.263370 4.240656 1.496228 2.544424 0.000000 4.189364 2.793345 4.240658 1.263368 2.544415 1.496223 2.977430 0.000000 5.298833 6.111622 2.858507 4.874672 1.414728 2.455843 2.505867 3.835875 0.000000 6.111649 5.298820 4.874674 2.858517 2.455847 1.414729 3.835886 2.505863 2.832851 0.000000 1.787575 2.773618 2.415246 3.659823 2.553716 2.911302 1.506363 2.521798 3.849806 4.325823 0.000000 2.773627 1.787540 3.659833 2.415249 2.911312 2.553738 2.521802 1.506386 4.325832 3.849829 1.373772 0.000000 6.581690 6.925181 4.269680 5.101968 2.448096 2.830035 3.807251 4.326045 1.411893 2.451145 5.001742 5.192734 0.000000 6.925205 6.581675 5.101966 4.269690 2.830041 2.448096 4.326056 3.807246 2.451147 1.411893 5.192721 5.001763 1.417185 0.000000 5.342616 6.706902 2.515425 5.827799 2.164433 3.439111 2.683480 4.706535 1.094460 3.927128 4.175810 4.933111 2.190396 3.451652 0.000000 6.706925 5.342602 5.827801 2.515434 3.439114 2.164432 4.706544 2.683474 3.927130 1.094462 4.933101 4.175828 3.451654 2.190401 5.021266 0.000000 7.473456 8.005133 4.929100 6.175058 3.439549 3.925087 4.680113 5.421067 2.175401 3.442893 5.976836 6.259084 1.095053 2.182114 2.526163 4.359342 0.000000 8.005160 7.473448 6.175056 4.929119 3.925095 3.439553 5.421080 4.680114 3.442896 2.175406 6.259075 5.976863 2.182115 1.095055 4.359338 2.526176 2.513772 0.000000 0.8677417 0.4363167 0.2903322 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= 156 156 156 156 156 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 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= 25504 LenC2= 4505 LenP2D= 15241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.98D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 156 156 156 156 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1452.91006256989 -1452.12154899721 0.788513572678 -1452.79137770540 -0.669828708186 -1453.14251436443 -0.351136659033 -1453.14522785310 -0.002713488663 -1453.15559597651 -0.010368123413 -1453.15630065671 -0.000704680198 -1453.15644921040 -0.000148553694 -1453.15646206766 -0.000012857262 -1453.15646526353 -0.000003195865 -1453.15660260216 -0.000137338631 -1453.15660291849 -0.000000316334 -1453.15660279534 0.000000123152 -1453.15660295147 -0.000000156127 -1453.15660296508 -0.000000013609 -1453.15660296610 -0.000000001022 -1453.15660296623 -0.000000000129 -1453.15660296622 0.000000000010 -1453.15660296623 -0.000000000014 -1453.15660297 19 1.449077540971e+03 -5.472819825296e+03 1.549243722803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93887389. IVT= 104194 IEndB= 104194 NGot= 13421772800 MDV= 13330131392 LenX= 13330131392 LenY= 13330104055 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41612529e+00 2.33100810e-04 5.62036134e-04 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 6 6 1 1 1 1 -0.024247570 -0.015287401 -0.000003452 -0.024314293 0.015328186 0.000014930 -0.005774650 -0.058251273 -0.000031043 -0.005764779 0.058244818 -0.000012529 -0.000130617 -0.005423755 -0.000022052 -0.000184966 0.005438236 0.000007739 0.006503859 0.035501587 0.000090273 0.006480229 -0.035506430 -0.000028542 0.004884636 -0.010903898 -0.000019300 0.004850282 0.010818810 0.000034768 0.012136325 -0.016918853 -0.000015386 0.012222462 0.016890471 -0.000007765 0.007281927 -0.009408172 0.000013569 0.007312457 0.009389720 -0.000024856 -0.005567064 -0.004900536 0.000002716 -0.005561020 0.004967623 -0.000006580 0.004920501 -0.003392196 0.000002511 0.004952279 0.003413063 0.000004999 0.058251273 0.015384984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1453.16889966066 -1453.16905352650 -0.000153865840 -1453.16901916309 0.000034363406 -1453.16908034622 -0.000061183122 -1453.16908564494 -0.000005298719 -1453.16908589448 -0.000000249546 -1453.16927558057 -0.000189686086 -1453.16927589540 -0.000000314831 -1453.16927587267 0.000000022726 -1453.16927590351 -0.000000030833 -1453.16927590435 -0.000000000849 -1453.16927590463 -0.000000000271 -1453.16927590462 0.000000000005 -1453.16927590467 -0.000000000050 -1453.16927590465 0.000000000025 -1453.16927590 15 1.448083818374e+03 -5.433871534391e+03 1.530388923126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93887389. IVT= 104194 IEndB= 104194 NGot= 13421772800 MDV= 13330131392 LenX= 13330131392 LenY= 13330104055 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -100.737204 -100.737198 -18.793456 -18.793453 -10.032976 -10.032949 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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 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 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 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 0.74386 1.22398 0.97515 1.00945 1.10092 0.91438 1.78747 1.79794 1.80146 0.22825 0.22718 0.22757 0.73196 0.86843 0.90493 0.63101 0.80596 0.93713 0.74386 1.22398 0.97515 1.00945 1.10092 0.91437 1.78747 1.79794 1.80146 0.22825 0.22718 0.22757 0.73198 0.86843 0.90493 0.63101 0.80594 0.93712 1.13258 0.85907 0.98300 0.86700 1.35463 1.05474 0.94090 0.42495 0.20186 0.33902 1.13258 0.85907 0.98300 0.86700 1.35463 1.05474 0.94090 0.42495 0.20186 0.33902 1.17434 0.81378 0.75315 0.47610 0.90994 0.91695 0.78640 -0.05192 -0.28784 0.22894 1.17434 0.81378 0.75315 0.47610 0.90994 0.91695 0.78641 -0.05191 -0.28784 0.22894 1.17456 0.81372 0.78797 0.34166 0.91793 0.86741 0.70415 0.07111 0.07818 0.17362 1.17456 0.81372 0.78796 0.34168 0.91793 0.86741 0.70415 0.07112 0.07818 0.17362 1.17440 0.81399 0.75739 0.56260 0.91135 0.97004 0.72487 0.03296 0.19540 0.20855 1.17440 0.81399 0.75739 0.56260 0.91135 0.97004 0.72487 0.03296 0.19539 0.20855 1.17452 0.81375 0.74310 0.73638 0.81504 0.90400 0.81144 0.03556 -0.03670 0.24627 1.17452 0.81375 0.74310 0.73638 0.81505 0.90400 0.81143 0.03558 -0.03667 0.24627 1.17443 0.81412 0.75906 0.53836 0.94352 0.92164 0.73183 0.11221 -0.00877 0.23292 1.17443 0.81412 0.75906 0.53836 0.94352 0.92164 0.73183 0.11222 -0.00877 0.23292 0.50899 0.19881 0.50899 0.19881 0.51382 0.23920 0.51382 0.23920 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 C C H H H H 0.082959 0.082989 -0.157748 -0.157746 0.280166 0.280167 0.069687 0.069669 -0.351548 -0.351549 -0.243345 -0.243402 -0.219322 -0.219323 0.292195 0.292195 0.246978 0.246978 0.00000 1.60196192e+00 3.81446650e-05 2.69266902e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0718 0.0001 0.0007 4.0718 -79.9587 -105.5710 -93.3774 -0.0009 0.0009 0.0017 13.0103 -12.6019 -0.4084 -0.0009 0.0009 0.0017 173.6219 0.0019 -0.0132 67.2769 0.0021 0.0023 33.9282 0.0009 0.0048 -0.0011 -2746.5772 -1565.5960 -97.7994 0.0001 0.0415 -0.0001 -0.0058 0.0241 -0.0207 -679.4815 -546.1614 -251.1344 -0.0002 0.0053 0.0026 0 -1453.1692759 6.326E-9 8.381E-4 9.6728422,-9.3692119,-0.3036303,-0.0006784,0.0006495,0.0012815 C01 [X(C10H4Cl2O2)] 1.6019619 0.0000381 0.0002693 @ -0.000928417 -0.000787832 0.000001802 -0.000937448 0.000792430 -0.000003182 -0.000098276 -0.001069179 -0.000014069 -0.000096073 0.001070776 0.000008255 -0.001072739 -0.000319911 -0.000014026 -0.001073625 0.000319363 0.000007991 -0.000738319 0.002303191 0.000040894 -0.000748827 -0.002305168 -0.000018810 0.001452732 0.000319958 -0.000000362 0.001452570 -0.000319022 -0.000003721 0.002447548 0.000639674 -0.000018135 0.002469438 -0.000643150 0.000011437 -0.000608596 -0.000024211 0.000000055 -0.000607574 0.000024587 0.000002454 -0.000347423 0.000069543 -0.000000292 -0.000346838 -0.000070727 0.000000917 -0.000108342 0.000151151 -0.000000385 -0.000109789 -0.000151473 -0.000000823 223.01179999999988 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000008342 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.01179999999988 0 1 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14572.inp" -scrdir="/scratch/" chk=000008342-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 000008342 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 12 12 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 12.0000000 12.0000000 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 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| 0.002470 0.000838 0.007270 0.002171 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.028447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.2295197611 164 376 164 57 57 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 0 223.01179999999988 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.273919 0.000000 2.983053 5.188194 0.000000 5.188207 2.983032 5.503765 0.000000 4.171795 4.696895 2.420041 3.699416 0.000000 4.696922 4.171780 3.699419 2.420044 1.422496 0.000000 2.793354 4.189338 1.263371 4.240656 1.496227 2.544424 0.000000 4.189365 2.793345 4.240659 1.263367 2.544415 1.496223 2.977430 0.000000 5.298832 6.111622 2.858507 4.874671 1.414728 2.455842 2.505867 3.835874 0.000000 6.111649 5.298820 4.874675 2.858517 2.455848 1.414729 3.835886 2.505863 2.832851 0.000000 1.787575 2.773618 2.415246 3.659822 2.553716 2.911302 1.506363 2.521798 3.849805 4.325823 0.000000 2.773627 1.787539 3.659834 2.415249 2.911312 2.553739 2.521802 1.506387 4.325832 3.849829 1.373772 0.000000 6.581690 6.925180 4.269680 5.101967 2.448096 2.830034 3.807251 4.326044 1.411893 2.451144 5.001741 5.192734 0.000000 6.925205 6.581675 5.101966 4.269690 2.830042 2.448095 4.326056 3.807246 2.451147 1.411893 5.192721 5.001764 1.417185 0.000000 5.342616 6.706901 2.515425 5.827798 2.164432 3.439110 2.683480 4.706535 1.094460 3.927128 4.175809 4.933111 2.190396 3.451652 0.000000 6.706925 5.342602 5.827801 2.515434 3.439114 2.164431 4.706544 2.683474 3.927129 1.094461 4.933101 4.175828 3.451654 2.190401 5.021265 0.000000 7.473455 8.005133 4.929100 6.175058 3.439550 3.925087 4.680113 5.421067 2.175401 3.442893 5.976836 6.259084 1.095054 2.182115 2.526162 4.359342 0.000000 8.005160 7.473448 6.175057 4.929119 3.925096 3.439553 5.421080 4.680114 3.442896 2.175407 6.259075 5.976863 2.182114 1.095055 4.359338 2.526176 2.513772 0.000000 C10H4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:18ClClO1O1C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s1s7;s2s8s11;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.8677416 0.4363167 0.2903322 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= 25504 LenC2= 4505 LenP2D= 15241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.98D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 156 156 156 156 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1452.92733214772 -1451.79623260271 1.131099545010 -1452.67994634714 -0.883713744431 -1453.14986531175 -0.469918964610 -1453.15499495077 -0.005129639020 -1453.16797613110 -0.012981180329 -1453.16889003904 -0.000913907937 -1453.16908036650 -0.000190327462 -1453.16908481287 -0.000004446371 -1453.16908560620 -0.000000793322 -1453.16927550014 -0.000189893945 -1453.16927451255 0.000000987589 -1453.16927572386 -0.000001211312 -1453.16927587180 -0.000000147932 -1453.16927590229 -0.000000030492 -1453.16927590309 -0.000000000800 -1453.16927590325 -0.000000000168 -1453.16927590326 -0.000000000005 -1453.16927590326 0.000000000002 -1453.16927590 19 1.448083818595e+03 -5.433871542406e+03 1.530388928147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 402653184 MDV= 311014464 LenX= 311014464 LenY= 310987127 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= 13530 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788889. 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= 13530 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= 1.07D-14 1.75D-09 XBig12= 9.64D+02 2.22D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.07D-14 1.75D-09 XBig12= 4.12D+02 4.35D+00. 54 vectors produced by pass 2 Test12= 1.07D-14 1.75D-09 XBig12= 1.84D+00 3.99D-01. 54 vectors produced by pass 3 Test12= 1.07D-14 1.75D-09 XBig12= 3.97D-03 1.72D-02. 52 vectors produced by pass 4 Test12= 1.07D-14 1.75D-09 XBig12= 2.82D-06 2.40D-04. 19 vectors produced by pass 5 Test12= 1.07D-14 1.75D-09 XBig12= 2.65D-10 2.53D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 1.75D-09 XBig12= 3.60D-14 3.05D-08. 2 vectors produced by pass 7 Test12= 1.07D-14 1.75D-09 XBig12= 3.35D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.096 0.000 169.138 0.000 -0.003 47.654 360.050 0.002 537.989 0.004 0.002 69.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.500S 2017-04-17T07:11:38.000+02:00 -100.73720 -100.73720 -18.79346 -18.79345 -10.03298 -10.03295 -10.01338 -10.01295 -9.96145 -9.96118 -9.94898 -9.94869 -9.94680 -9.94677 -9.21592 -9.21588 -7.04218 -7.04217 -7.02841 -7.02841 -7.02654 -7.02652 -0.99065 -0.98869 -0.85444 -0.82551 -0.80386 -0.75863 -0.72493 -0.70572 -0.65024 -0.60355 -0.58899 -0.55225 -0.51681 -0.49046 -0.46028 -0.45158 -0.43035 -0.42335 -0.41921 -0.41268 -0.39763 -0.39342 -0.38790 -0.36812 -0.35569 -0.34170 -0.33604 -0.31355 -0.30399 -0.28443 -0.27357 -0.26687 -0.25414 -0.24822 -0.24207 -0.17139 -0.10129 -0.08079 -0.06515 -0.03315 -0.00089 0.00480 0.07822 0.09896 0.10484 0.11077 0.12753 0.13787 0.15120 0.16972 0.18463 0.19704 0.21399 0.22230 0.23221 0.24105 0.26057 0.27409 0.27491 0.27700 0.29926 0.30392 0.31428 0.32304 0.32461 0.33522 0.33586 0.35214 0.35561 0.36191 0.38391 0.38547 0.38582 0.39308 0.40232 0.41170 0.45472 0.46400 0.47077 0.47624 0.48343 0.52331 0.52563 0.54418 0.54667 0.57580 0.58836 0.61594 0.62985 0.63241 0.64380 0.66140 0.68968 0.70942 0.70997 0.74952 0.76901 0.79717 0.80266 0.82754 0.84561 0.85784 0.91218 0.93137 0.93945 0.94203 0.99270 0.99845 1.00934 1.05811 1.07600 1.08658 1.12633 1.15554 1.20711 1.23057 1.27896 1.44503 1.61265 1.69994 5.83043 5.83492 5.86470 5.86879 5.89197 5.93954 8.71775 8.89500 22.19058 22.41644 22.50005 22.54082 22.54701 22.58265 22.65282 22.66182 22.69299 22.74786 41.49734 41.53134 217.61164 217.81145 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 C C H H H H 0.082960 0.082990 -0.157749 -0.157746 0.280168 0.280166 0.069687 0.069667 -0.351548 -0.351549 -0.243344 -0.243403 -0.219321 -0.219323 0.292195 0.292195 0.246978 0.246978 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 C C C C C C C C C C 0.082960 0.082990 -0.157749 -0.157746 0.280168 0.280166 0.069687 0.069667 -0.059353 -0.059355 -0.243344 -0.243403 0.027657 0.027655 0.00000 -1.60196346e+00 6.05397270e-05 -2.69247256e-04 1.94095728e+02 1.92691573e-04 1.69138315e+02 -9.14349922e-05 -2.55491395e-03 4.76535796e+01 -3.1240 -2.4734 -0.0001 0.0027 0.0029 8.5091 53.3468 70.0304 124.2808 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 53.3412 70.0199 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