Gaussian 09 GINC-KIMIK2075 CBGUSER 000017892 EM64L-G09RevD.01 22-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 321.3487999999999 0 1 AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,7,8,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:19ClClClClClOOO1C3C3C3C3C3C3CC3HHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14533.inp" -scrdir="/scratch/" chk=000017892.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 000017892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 6 6 7 7 8 9 9 10 11 12 13 15 15 15 10 11 12 13 14 9 15 16 19 16 10 11 13 12 14 14 16 17 18 1.7373 1.7372 1.7418 1.7419 1.7428 1.3667 1.4242 1.3569 0.9809 1.2219 1.3948 1.395 1.3948 1.3949 1.395 1.395 1.5035 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 6 6 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 6 6 6 16 16 17 7 7 8 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 19 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 16 17 18 17 18 18 8 15 15 116.8635 111.9099 119.9968 119.9992 120.004 118.4582 121.5459 119.9959 118.4513 121.5445 120.0042 119.6829 120.3259 119.9912 119.6747 120.3167 120.0086 119.9979 120.006 119.9961 109.7872 110.1187 110.1621 108.3624 108.3397 110.029 123.9861 110.2015 125.8124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 19 19 6 6 11 11 6 6 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 6 6 17 17 18 18 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 9 9 15 15 15 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 11 16 17 18 8 15 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 7 8 7 8 7 8 90.0034 -90.0027 -179.3242 -60.0926 61.4455 -0.0096 -179.9667 -0.0042 179.9986 -179.9981 0.0047 -0.0052 -179.9931 179.9887 0.0008 0.0153 179.992 -179.9876 -0.0109 -0.0263 -179.9876 179.9612 0.0 0.0305 -179.9672 179.9915 -0.0062 -0.0095 179.9882 -179.986 0.0116 178.6064 -1.3498 58.303 -121.6532 -61.0513 118.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 7503 NPrTT= 35851 LenC2= 6042 LenP2D= 18462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00705 0.01360 0.02104 0.02132 0.02154 0.02156 0.02156 0.02157 0.02157 0.02159 0.02196 0.02250 0.02353 0.04233 0.06688 0.06830 0.10854 0.14165 0.15219 0.18769 0.21454 0.23869 0.24915 0.24998 0.24998 0.24999 0.25000 0.25000 0.25000 0.25012 0.25029 0.25342 0.25832 0.30559 0.31226 0.31292 0.31754 0.31876 0.33978 0.34260 0.36525 0.42729 0.42761 0.46453 0.46467 0.46485 0.49473 0.51085 0.51843 0.53210 0.91340 RFO step: Lambda=-9.03446020D-07. 1 2 3 0.00207268 0.00000217 0.00000000 0.00000240 0.00000193 0.00000193 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 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 3.40008 3.40017 3.39637 3.39640 3.39546 2.64096 2.78065 2.65263 1.88052 2.34372 2.67807 2.67805 2.66838 2.66834 2.67589 2.67588 2.87430 2.09175 2.09209 2.00679 1.91381 2.10236 2.10254 2.07546 2.06197 2.11332 2.10784 2.06188 2.11335 2.10789 2.09560 2.09725 2.09034 2.09560 2.09722 2.09037 2.09438 2.09446 2.09434 1.87960 1.93631 1.93534 1.90573 1.90488 1.90151 2.16153 1.88235 2.23930 1.61204 -1.61100 -3.13751 -1.05289 1.06264 -0.00189 3.13837 -0.08553 3.04484 3.13626 -0.01655 0.08549 -3.04480 -3.13631 0.01659 -0.00207 3.13804 -3.13210 0.00801 0.00211 -3.13802 3.13206 -0.00807 -0.00215 -3.14088 3.13798 -0.00075 0.00216 3.14089 -3.13795 0.00078 3.12997 -0.01304 1.02599 -2.11701 -1.05089 2.08929 -0.00019 -0.00019 -0.00021 -0.00021 -0.00020 -0.00006 0.00026 0.00008 0.00000 -0.00002 0.00012 0.00013 0.00018 0.00018 0.00017 0.00018 0.00011 0.00002 0.00001 -0.00005 0.00009 -0.00004 -0.00004 0.00008 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00033 -0.00034 -0.00045 -0.00045 -0.00044 -0.00020 0.00005 -0.00003 -0.00013 -0.00013 0.00000 0.00000 0.00004 0.00004 0.00005 0.00005 -0.00023 -0.00006 -0.00008 -0.00024 -0.00010 -0.00006 -0.00006 0.00009 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00012 -0.00020 -0.00018 0.00007 0.00012 0.00031 0.00014 -0.00014 0.00003 0.00018 -0.00017 -0.00016 -0.00026 -0.00013 0.00022 -0.00004 0.00039 0.00021 0.00074 0.00056 -0.00038 -0.00021 -0.00073 -0.00056 -0.00015 -0.00036 0.00003 -0.00018 0.00015 0.00035 -0.00002 0.00018 -0.00007 0.00041 -0.00027 0.00021 0.00007 -0.00042 0.00027 -0.00021 0.00043 0.00014 0.00070 0.00041 0.00020 -0.00008 -0.00043 -0.00044 -0.00051 -0.00051 -0.00045 0.00004 0.00083 0.00031 0.00009 -0.00002 0.00020 0.00021 0.00032 0.00032 0.00030 0.00030 0.00045 0.00006 0.00001 -0.00023 0.00064 -0.00006 -0.00007 0.00020 0.00008 0.00002 -0.00009 0.00010 0.00001 -0.00010 0.00007 -0.00003 -0.00004 0.00007 -0.00002 -0.00005 -0.00004 -0.00004 0.00008 0.00022 -0.00032 -0.00017 0.00007 0.00018 0.00003 -0.00017 0.00000 0.00017 -0.00057 0.00048 -0.00090 -0.00086 -0.00115 0.00018 0.00052 0.00044 0.00123 -0.00059 0.00020 -0.00048 -0.00123 0.00055 -0.00021 -0.00058 0.00061 -0.00139 -0.00021 0.00059 -0.00057 0.00137 0.00021 0.00077 -0.00137 0.00193 -0.00021 -0.00075 0.00139 -0.00193 0.00021 0.00134 0.00170 0.00155 0.00191 0.00137 0.00173 -0.00077 -0.00078 -0.00096 -0.00095 -0.00089 -0.00016 0.00088 0.00028 -0.00004 -0.00015 0.00020 0.00021 0.00036 0.00036 0.00035 0.00035 0.00022 -0.00001 -0.00007 -0.00048 0.00054 -0.00012 -0.00013 0.00030 0.00012 0.00003 -0.00014 0.00014 0.00002 -0.00015 0.00007 -0.00002 -0.00005 0.00007 -0.00001 -0.00005 -0.00005 -0.00005 0.00010 0.00011 -0.00053 -0.00035 0.00015 0.00030 0.00034 -0.00004 -0.00015 0.00018 -0.00039 0.00032 -0.00106 -0.00112 -0.00128 0.00041 0.00048 0.00083 0.00144 0.00015 0.00076 -0.00086 -0.00145 -0.00018 -0.00077 -0.00073 0.00025 -0.00136 -0.00039 0.00074 -0.00022 0.00135 0.00039 0.00070 -0.00096 0.00166 0.00000 -0.00068 0.00097 -0.00166 -0.00001 0.00177 0.00184 0.00225 0.00233 0.00157 0.00165 3.39931 3.39939 3.39541 3.39544 3.39457 2.64079 2.78153 2.65291 1.88048 2.34356 2.67827 2.67826 2.66873 2.66871 2.67624 2.67624 2.87453 2.09174 2.09202 2.00631 1.91434 2.10224 2.10241 2.07576 2.06208 2.11335 2.10770 2.06202 2.11337 2.10774 2.09566 2.09723 2.09029 2.09566 2.09720 2.09032 2.09433 2.09441 2.09444 1.87971 1.93578 1.93499 1.90588 1.90518 1.90186 2.16149 1.88221 2.23949 1.61165 -1.61068 -3.13857 -1.05401 1.06136 -0.00148 3.13885 -0.08470 3.04628 3.13641 -0.01579 0.08463 -3.04625 -3.13649 0.01582 -0.00280 3.13829 -3.13347 0.00762 0.00285 -3.13824 3.13341 -0.00768 -0.00145 3.14135 3.13964 -0.00075 0.00148 -3.14132 -3.13961 0.00078 3.13173 -0.01119 1.02824 -2.11469 -1.04932 2.09094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000076 0.008528 0.002073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.035260e-06 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 6 6 7 7 8 9 9 10 11 12 13 15 15 15 10 11 12 13 14 9 15 16 19 16 10 11 13 12 14 14 16 17 18 1.7992 1.7993 1.7973 1.7973 1.7968 1.3975 1.4715 1.4037 0.9951 1.2402 1.4172 1.4172 1.412 1.412 1.416 1.416 1.521 1.1069 1.1071 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 16 6 6 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 6 6 6 16 16 17 7 7 8 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 19 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 16 17 18 17 18 18 8 15 15 114.9806 109.653 120.4566 120.4667 118.9153 118.142 121.0843 120.7705 118.1372 121.0862 120.7734 120.0688 120.1634 119.7677 120.0688 120.1617 119.7695 119.9993 120.0039 119.9967 107.6932 110.9422 110.887 109.1901 109.1416 108.9488 123.8465 107.8509 128.3026 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 15 15 9 9 9 19 19 6 6 11 11 6 6 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 6 6 17 17 18 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 9 9 15 15 15 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 10 11 16 17 18 8 15 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 7 8 7 8 7 92.3633 -92.3034 -179.7662 -60.3261 60.8847 -0.1082 179.8155 -4.9005 174.4565 179.6945 -0.9485 4.898 -174.4542 -179.6975 0.9503 -0.1184 179.7967 -179.4563 0.4587 0.1209 -179.7953 179.4539 -0.4624 -0.123 180.0409 179.7931 -0.0429 0.1237 -180.0403 -179.7913 0.0447 179.3338 -0.7469 58.7849 -121.2959 -60.2115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.3487999999999 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97487 1.00929 1.09666 0.91586 1.79803 1.78776 1.80219 0.22706 0.22801 0.22730 0.87097 0.73896 0.91696 0.79869 0.60844 0.93826 0.74384 1.22401 0.97487 1.00929 1.09668 0.91579 1.79820 1.78758 1.80221 0.22704 0.22803 0.22730 0.87313 0.73669 0.91714 0.80159 0.60521 0.93841 0.74384 1.22400 0.97490 1.00931 1.09672 0.91483 1.79886 1.78692 1.80219 0.22705 0.22815 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0.81391 0.73311 0.67674 0.80726 0.93387 0.87388 -0.03923 -0.05832 0.22702 1.17427 0.81414 0.74885 0.61662 0.83724 1.00185 0.80936 0.06701 0.18878 0.08746 1.17455 0.81404 0.81149 0.17697 0.90323 0.73535 0.83671 0.12816 0.17104 0.07882 0.51163 0.23365 0.51171 0.23319 0.47446 0.13030 1.2069 -0.0237 -2.9123 3.1526 -115.7609 -124.6393 -128.9306 -0.1934 -10.8456 -0.1008 7.3494 -1.5290 -5.8204 -0.1934 -10.8456 -0.1008 278.3740 0.4413 7.8949 65.9440 -1.1660 -43.6338 42.7168 0.1281 1.6829 -0.3142 -4466.2519 -2417.9520 -301.4076 -7.7399 -273.1724 0.7290 0.6965 -35.4914 0.7182 -1257.4786 -994.6278 -466.2904 -0.4172 -10.5022 0.1568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3487999999999 AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,7,8,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:19ClClClClClOOO1C3C3C3C3C3C3CC3HHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.515276 0.000000 6.421185 3.241593 0.000000 3.241541 6.421204 5.570706 0.000000 5.580997 5.580990 3.217478 3.217560 0.000000 3.000934 3.001054 5.225096 5.225011 6.030843 0.000000 5.337038 5.358130 8.118325 8.104246 9.180461 3.639945 0.000000 4.821360 4.818621 7.710242 7.711943 8.800001 2.770335 2.334075 0.000000 2.766039 2.766007 4.112988 4.113007 4.636959 1.397534 4.777308 4.167500 0.000000 1.799244 4.086643 4.622327 2.786985 4.102664 2.443217 5.562948 5.037555 1.417175 0.000000 4.086638 1.799294 2.786956 4.622297 4.102592 2.443330 5.571955 5.036455 1.417163 2.441085 0.000000 4.623995 2.802658 1.797281 4.110085 2.788879 3.734211 6.874668 6.414975 2.459643 2.825051 1.412027 0.000000 2.802602 4.623999 4.110086 1.797296 2.788940 3.734135 6.867330 6.415851 2.459635 1.412045 2.825006 2.452573 0.000000 4.115745 4.115786 2.791572 2.791559 1.796800 4.234727 7.438631 7.004521 2.840183 2.446324 2.446289 1.416019 1.416016 0.000000 3.547298 3.546393 5.966449 5.966968 6.858229 1.471458 2.364924 2.488003 2.419748 3.301295 3.300900 4.575241 4.575518 5.094932 0.000000 4.450162 4.456994 7.247870 7.243599 8.289934 2.416421 1.403711 1.240241 3.707567 4.574179 4.577171 5.931945 5.929625 6.504188 1.521016 0.000000 3.048167 4.380553 6.375674 5.536383 6.803724 2.134187 2.605814 3.184128 2.723065 3.145984 3.778655 4.860576 4.384453 5.108615 1.106907 2.155356 0.000000 4.386829 3.044145 5.538245 6.383542 6.809802 2.133638 2.616627 3.176028 2.726392 3.784712 3.147720 4.387947 4.867302 5.114282 1.107086 2.154865 1.801871 0.000000 6.062937 6.082673 8.974741 8.961207 10.102736 4.379752 0.995129 2.430948 5.614661 6.407718 6.416037 7.755338 7.748423 8.342706 3.247837 1.974914 3.527197 3.533619 0.000000 0.4158917 0.2105951 0.1452056 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= 193 193 193 193 193 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 7503 NPrTT= 35851 LenC2= 5992 LenP2D= 18234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 193 193 193 193 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2831.27410695180 -2831.20666727951 0.067439672290 -2831.40830401664 -0.201636737137 -2831.15591669196 0.252387324686 -2831.46560099148 -0.309684299516 -2831.49015090673 -0.024549915253 -2831.49215368464 -0.002002777908 -2831.49229538623 -0.000141701595 -2831.49230800916 -0.000012622925 -2831.49231031609 -0.000002306928 -2831.49246146298 -0.000151146893 -2831.49246179472 -0.000000331746 -2831.49246148965 0.000000305071 -2831.49246191190 -0.000000422251 -2831.49246192476 -0.000000012860 -2831.49246192544 -0.000000000674 -2831.49246192556 -0.000000000121 -2831.49246192556 -0.000000000005 -2831.49246192552 0.000000000047 -2831.49246193 19 2.823938697715e+03 -1.017472247168e+04 2.786505949842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886317. IVT= 148368 IEndB= 148368 NGot= 402653184 MDV= 175201636 LenX= 175201636 LenY= 175158759 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74825250e-01 -9.34108867e-03 -1.14579929e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 0.015003210 -0.024957739 0.002332298 0.014843363 0.025153274 0.002237565 -0.014025987 0.023625680 -0.002215950 -0.013820724 -0.023738055 -0.002119189 -0.026366649 -0.000114123 -0.004255984 0.011732938 0.000166920 0.029818607 0.004357439 -0.000592486 -0.031462019 0.013430551 0.000494112 0.033624226 0.001986817 0.000181333 -0.005878598 -0.007276924 0.007415318 -0.000995806 -0.007281260 -0.007608202 -0.000973603 0.004691022 -0.002048583 0.001959084 0.004556017 0.001992228 0.001910053 0.004190064 0.000044847 0.000412246 0.003107959 -0.000359939 -0.015958454 -0.017586832 -0.000022091 0.004155968 -0.000856460 -0.004882677 -0.008277941 -0.000946613 0.005207366 -0.008265683 0.010262069 0.000042817 0.003953180 0.033624226 0.012231463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2831.50693094333 -2831.50713329243 -0.000202349098 -2831.50713161646 0.000001675963 -2831.50713429111 -0.000002674647 -2831.50741917328 -0.000284882173 -2831.50741897003 0.000000203250 -2831.50741895258 0.000000017457 -2831.50741957286 -0.000000620279 -2831.50741968472 -0.000000111861 -2831.50741968629 -0.000000001578 -2831.50741968662 -0.000000000329 -2831.50741968663 -0.000000000006 -2831.50741968663 -0.000000000004 -2831.50741969 13 2.822767906451e+03 -1.009769977859e+04 2.748742999157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886317. IVT= 148368 IEndB= 148368 NGot= 402653184 MDV= 175201636 LenX= 175201636 LenY= 175158759 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741623 -100.741608 -100.740895 -100.740840 -100.740835 -18.832014 -18.823726 -18.791143 -10.062702 -10.022695 -10.019854 -10.019283 -10.019195 -10.014890 -10.014869 -9.998511 -9.220314 -9.220289 -9.219701 -9.219634 -9.219602 -7.046830 -7.046816 -7.046334 -7.046255 -7.046249 -7.032258 -7.032243 -7.031533 -7.031485 -7.031480 -7.031263 -7.031248 -7.030584 -7.030528 -7.030523 -1.040481 -1.008663 -0.961742 -0.887327 -0.848832 -0.832323 -0.808305 -0.796638 -0.776772 -0.731425 -0.691546 -0.686034 -0.601167 -0.586483 -0.569365 -0.519060 -0.509154 -0.479753 -0.468604 -0.462543 -0.442420 -0.433762 -0.431748 -0.425053 -0.408963 -0.400174 -0.383076 -0.376558 -0.367200 -0.355542 -0.335875 -0.320731 -0.317753 -0.315707 -0.311742 -0.303567 -0.298416 -0.293872 -0.288291 -0.279665 -0.265154 -0.256310 -0.246880 -0.246777 -0.109860 -0.091491 -0.091186 -0.071263 -0.053928 -0.038285 -0.012329 0.007784 0.012693 0.039505 0.045233 0.088442 0.119165 0.136358 0.144391 0.152176 0.178088 0.201267 0.207108 0.224426 0.228751 0.237028 0.256804 0.285546 0.289435 0.303340 0.311838 0.313527 0.324849 0.326527 0.337505 0.340918 0.352001 0.359746 0.374957 0.378332 0.392361 0.399447 0.434059 0.451073 0.464346 0.465120 0.477790 0.489625 0.489682 0.521546 0.538318 0.569999 0.585198 0.602112 0.605639 0.613186 0.618756 0.623604 0.647676 0.652269 0.653117 0.665373 0.668979 0.700403 0.709651 0.721929 0.726352 0.727495 0.766817 0.770247 0.786459 0.812958 0.828441 0.856148 0.859407 0.883485 0.908170 0.929582 0.931124 0.957474 0.970504 0.994176 1.011530 1.041861 1.072055 1.086802 1.123208 1.156362 1.205446 1.253444 1.288973 1.551930 1.637093 1.725424 5.802605 5.811613 5.832991 5.834968 5.841829 5.854275 5.859944 5.865777 5.876074 5.876870 5.884037 5.892120 5.895203 5.931709 5.985789 8.586323 8.789737 8.833641 8.904129 8.936423 22.177182 22.347719 22.492499 22.497065 22.543097 22.603710 22.613291 22.741126 41.425004 41.490448 41.524403 217.462663 217.695065 217.744517 217.825139 217.851828 137.016862 137.016864 137.016828 137.016828 137.016831 29.116321 29.116424 29.116993 15.957642 15.955450 15.955895 15.954664 15.956055 15.954077 15.955809 15.957230 21.398614 21.398571 21.398445 21.398456 21.398386 20.478585 20.478585 20.478266 20.478298 20.478300 20.498062 20.498064 20.498138 20.498146 20.498148 20.498954 20.498954 20.498756 20.498839 20.498838 2.501647 2.507876 2.863026 1.914912 2.376440 2.520890 2.896651 3.034450 2.562032 1.927605 2.519010 2.228904 2.022498 2.088862 1.975977 1.364647 1.767695 1.872294 2.001070 1.201041 2.303459 2.187703 2.289920 1.488636 2.175268 2.167738 1.785819 1.959016 1.609586 2.141481 2.167284 2.262941 2.259119 2.322983 2.380601 2.422685 2.402351 2.554308 2.256632 2.602535 2.502813 2.432139 2.045603 2.065628 2.790939 1.848462 1.833011 2.296853 2.792854 2.921469 3.100670 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0.25655 -0.00313 0.28349 -0.53952 0.17734 0.01955 -0.00253 -0.14512 -0.00381 0.34142 -0.65854 0.20703 0.27258 0.20282 -0.00006 0.00849 -0.00006 0.01384 -0.00157 -0.01329 0.00004 0.00021 0.00471 -0.00110 0.00002 0.00012 0.00239 -0.02284 0.00003 -0.02137 0.00023 0.00044 -0.00030 0.00617 -0.01208 0.00149 0.00001 0.01416 -0.08502 0.01214 0.00015 0.00092 -0.01162 0.00958 0.00800 -0.00429 0.00005 0.00019 -0.00006 0.00124 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22398 0.97509 1.00950 1.09838 0.91879 1.79773 1.78680 1.80241 0.22730 0.22838 0.22747 0.86427 0.72282 0.91756 0.81692 0.62782 0.95112 0.74385 1.22398 0.97510 1.00950 1.09839 0.91877 1.79781 1.78670 1.80243 0.22729 0.22839 0.22747 0.86539 0.72152 0.91773 0.81841 0.62617 0.95132 0.74386 1.22398 0.97513 1.00945 1.09913 0.91648 1.79844 1.78610 1.80242 0.22725 0.22846 0.22751 0.87351 0.71366 0.91731 0.82290 0.61798 0.95354 0.74386 1.22398 0.97513 1.00945 1.09913 0.91648 1.79852 1.78600 1.80243 0.22724 0.22847 0.22751 0.87464 0.71238 0.91745 0.82436 0.61634 0.95372 0.74386 1.22398 0.97512 1.00947 1.09942 0.91558 1.78033 1.80444 1.80219 0.22903 0.22665 0.22753 0.63890 0.95142 0.91436 0.51968 0.92016 0.94928 1.13233 0.85937 0.94437 0.91696 0.95418 1.38702 1.08907 0.16954 0.45570 0.33468 1.13237 0.85939 0.95390 0.88863 1.01357 1.26955 1.16184 0.22701 0.51715 0.39547 1.13258 0.85910 0.98440 0.84710 1.27856 1.00390 1.08305 0.40472 0.36167 0.23099 1.17435 0.81397 0.76491 0.23241 0.79235 0.91895 0.84518 -0.01704 -0.36340 0.17215 1.17440 0.81392 0.73566 0.71134 0.88723 0.81628 0.86022 0.03926 0.01895 0.25277 1.17440 0.81392 0.73567 0.71123 0.88778 0.81563 0.86032 0.03975 0.01849 0.25281 1.17439 0.81395 0.73441 0.67192 0.88673 0.81705 0.86002 -0.05159 -0.06219 0.23516 1.17439 0.81395 0.73441 0.67188 0.88721 0.81649 0.86008 -0.05170 -0.06220 0.23517 1.17438 0.81396 0.73232 0.70262 0.78430 0.91698 0.86174 -0.02919 -0.07231 0.23347 1.17436 0.81412 0.74728 0.64547 0.81091 0.99527 0.80202 0.06305 0.19092 0.09180 1.17467 0.81404 0.81221 0.21553 0.88601 0.71851 0.82492 0.12118 0.17672 0.06911 0.50532 0.23350 0.50527 0.23358 0.47040 0.13805 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl O O O C C C C C C C C H H H 0.059810 0.059792 0.062903 0.062901 0.068606 -0.243205 -0.418892 -0.186073 0.666182 -0.310030 -0.310001 -0.079848 -0.079681 -0.118251 -0.335209 0.187119 0.261177 0.261149 0.391551 0.00000 4.83907834e-01 -3.50312866e-03 -1.13189946e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2300 -0.0089 -2.8770 3.1289 -116.2940 -125.3647 -129.6532 -0.0617 -10.1608 -0.0730 7.4766 -1.5940 -5.8826 -0.0617 -10.1608 -0.0730 287.0347 0.3961 6.0722 68.7172 -0.2828 -39.9972 45.3314 0.1189 1.1516 -0.2843 -4712.4458 -2526.8345 -289.9657 -3.5148 -229.9213 -0.7918 1.8630 -14.3488 2.0213 -1318.4186 -1050.0332 -485.5122 -0.3883 -3.8902 -0.3287 0 -2831.5074197 9.579E-9 1.447E-4 5.5586544,-1.1851211,-4.3735333,-0.0459012,-7.554294,-0.05426 C01 [X(C8H3Cl5O3)] 0.4839078 -0.0035031 -1.1318995 @ -0.000104424 0.000156932 -0.000004788 -0.000107262 -0.000160106 -0.000003651 0.000103049 -0.000188537 -0.000003109 0.000102295 0.000188109 -0.000004486 0.000199197 0.000000674 -0.000009334 -0.000210097 -0.000020028 0.000181769 0.000051070 0.000022198 0.000000185 0.000001107 -0.000017307 -0.000015557 0.000065705 0.000010304 -0.000015707 0.000278774 -0.000300917 0.000045616 0.000283624 0.000309808 0.000044747 -0.000209269 0.000340112 -0.000026206 -0.000206665 -0.000341791 -0.000023811 -0.000354112 0.000001234 0.000017669 0.000108836 0.000031814 -0.000274108 0.000032766 0.000014026 0.000115065 -0.000023344 -0.000036972 0.000021456 -0.000023646 0.000000312 -0.000001612 0.000012395 -0.000009865 -0.000044139 321.3487999999999 AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,7,8,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:19ClClClClClOOO1C3C3C3C3C3C3CC3HHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000017892 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H3Cl5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.3487999999999 0 1 AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,7,8,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:19ClClClClClOOO1C3C3C3C3C3C3CC3HHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8782.inp" -scrdir="/scratch/" chk=000017892-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 000017892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000354 0.000143 0.028079 0.007201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.6814636749 206 456 206 80 80 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3487999999999 AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,7,8,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:19ClClClClClOOO1C3C3C3C3C3C3CC3HHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.515276 0.000000 6.421185 3.241593 0.000000 3.241542 6.421204 5.570705 0.000000 5.580997 5.580990 3.217478 3.217560 0.000000 3.000935 3.001054 5.225096 5.225012 6.030843 0.000000 5.337038 5.358130 8.118325 8.104246 9.180461 3.639945 0.000000 4.821360 4.818620 7.710242 7.711943 8.800000 2.770335 2.334075 0.000000 2.766039 2.766007 4.112988 4.113007 4.636959 1.397534 4.777308 4.167500 0.000000 1.799244 4.086642 4.622327 2.786985 4.102663 2.443218 5.562949 5.037555 1.417175 0.000000 4.086639 1.799294 2.786956 4.622298 4.102593 2.443330 5.571956 5.036454 1.417164 2.441086 0.000000 4.623995 2.802658 1.797281 4.110085 2.788879 3.734211 6.874669 6.414975 2.459643 2.825051 1.412028 0.000000 2.802603 4.623999 4.110086 1.797296 2.788940 3.734135 6.867331 6.415851 2.459635 1.412046 2.825006 2.452572 0.000000 4.115746 4.115787 2.791572 2.791559 1.796800 4.234727 7.438632 7.004521 2.840183 2.446324 2.446290 1.416018 1.416015 0.000000 3.547298 3.546393 5.966448 5.966968 6.858229 1.471458 2.364924 2.488003 2.419748 3.301295 3.300899 4.575242 4.575518 5.094932 0.000000 4.450162 4.456993 7.247870 7.243600 8.289934 2.416421 1.403711 1.240241 3.707567 4.574180 4.577171 5.931945 5.929625 6.504189 1.521017 0.000000 3.048167 4.380552 6.375674 5.536383 6.803723 2.134187 2.605815 3.184128 2.723065 3.145984 3.778655 4.860576 4.384452 5.108614 1.106906 2.155356 0.000000 4.386829 3.044144 5.538245 6.383541 6.809801 2.133638 2.616628 3.176027 2.726392 3.784712 3.147719 4.387947 4.867301 5.114282 1.107086 2.154865 1.801871 0.000000 6.062937 6.082672 8.974740 8.961207 10.102735 4.379752 0.995128 2.430948 5.614661 6.407718 6.416037 7.755338 7.748423 8.342706 3.247837 1.974913 3.527197 3.533618 0.000000 C8H3Cl5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3487999999999 AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,7,8,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:19ClClClClClOOO1C3C3C3C3C3C3CC3HHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.4158917 0.2105951 0.1452056 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= 7503 NPrTT= 35851 LenC2= 5992 LenP2D= 18234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 193 193 193 193 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2831.30297922411 -2830.77150469649 0.531474527616 -2831.30739746410 -0.535892767607 -2831.44137517925 -0.133977715156 -2831.49524839222 -0.053873212964 -2831.50509670471 -0.009848312496 -2831.50695546621 -0.001858761497 -2831.50710866726 -0.000153201054 -2831.50712234287 -0.000013675604 -2831.50713057227 -0.000008229398 -2831.50741764926 -0.000287076994 -2831.50741322085 0.000004428408 -2831.50741881255 -0.000005591693 -2831.50741882616 -0.000000013611 -2831.50741899938 -0.000000173227 -2831.50741902688 -0.000000027495 -2831.50741902823 -0.000000001356 -2831.50741902837 -0.000000000138 -2831.50741902837 0.000000000004 -2831.50741902838 -0.000000000011 -2831.50741903 20 2.822767906971e+03 -1.009769980227e+04 2.748743012600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886645. IVT= 148696 IEndB= 148696 NGot= 939524096 MDV= 712072220 LenX= 712072220 LenY= 712029343 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= 21321 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231744123. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.68D-14 1.67D-09 XBig12= 3.53D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.68D-14 1.67D-09 XBig12= 9.18D+01 3.58D+00. 57 vectors produced by pass 2 Test12= 1.68D-14 1.67D-09 XBig12= 9.32D-01 1.91D-01. 57 vectors produced by pass 3 Test12= 1.68D-14 1.67D-09 XBig12= 3.04D-03 6.99D-03. 57 vectors produced by pass 4 Test12= 1.68D-14 1.67D-09 XBig12= 1.55D-06 1.53D-04. 28 vectors produced by pass 5 Test12= 1.68D-14 1.67D-09 XBig12= 3.66D-10 2.31D-06. 3 vectors produced by pass 6 Test12= 1.68D-14 1.67D-09 XBig12= 6.87D-14 4.00D-08. 3 vectors produced by pass 7 Test12= 1.68D-14 1.67D-09 XBig12= 2.59D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.255 0.059 173.564 -6.507 0.064 71.601 338.540 0.104 336.532 -24.632 0.309 134.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.800S 2017-04-22T15:14:51.000+02:00 -100.74162 -100.74161 -100.74090 -100.74084 -100.74083 -18.83201 -18.82373 -18.79114 -10.06270 -10.02270 -10.01985 -10.01928 -10.01919 -10.01489 -10.01487 -9.99851 -9.22031 -9.22029 -9.21970 -9.21963 -9.21960 -7.04683 -7.04682 -7.04633 -7.04625 -7.04625 -7.03226 -7.03224 -7.03153 -7.03148 -7.03148 -7.03126 -7.03125 -7.03058 -7.03053 -7.03052 -1.04048 -1.00866 -0.96174 -0.88733 -0.84883 -0.83232 -0.80831 -0.79664 -0.77677 -0.73143 -0.69155 -0.68603 -0.60117 -0.58648 -0.56936 -0.51906 -0.50915 -0.47975 -0.46860 -0.46254 -0.44242 -0.43376 -0.43175 -0.42505 -0.40896 -0.40017 -0.38308 -0.37656 -0.36720 -0.35554 -0.33587 -0.32073 -0.31775 -0.31571 -0.31174 -0.30357 -0.29842 -0.29387 -0.28829 -0.27967 -0.26515 -0.25631 -0.24688 -0.24678 -0.10986 -0.09149 -0.09119 -0.07126 -0.05393 -0.03828 -0.01233 0.00778 0.01269 0.03950 0.04523 0.08844 0.11916 0.13635 0.14439 0.15218 0.17809 0.20127 0.20711 0.22442 0.22875 0.23703 0.25680 0.28555 0.28943 0.30334 0.31184 0.31353 0.32485 0.32653 0.33750 0.34092 0.35200 0.35974 0.37495 0.37833 0.39236 0.39944 0.43406 0.45107 0.46434 0.46512 0.47779 0.48963 0.48968 0.52154 0.53831 0.57000 0.58520 0.60211 0.60564 0.61319 0.61876 0.62360 0.64768 0.65227 0.65312 0.66537 0.66898 0.70040 0.70965 0.72193 0.72635 0.72749 0.76682 0.77025 0.78646 0.81296 0.82844 0.85615 0.85941 0.88348 0.90817 0.92958 0.93112 0.95747 0.97050 0.99418 1.01153 1.04186 1.07205 1.08680 1.12321 1.15636 1.20544 1.25344 1.28897 1.55193 1.63709 1.72542 5.80261 5.81161 5.83299 5.83497 5.84183 5.85427 5.85994 5.86577 5.87607 5.87687 5.88404 5.89212 5.89520 5.93171 5.98579 8.58632 8.78974 8.83364 8.90413 8.93642 22.17718 22.34772 22.49250 22.49706 22.54310 22.60371 22.61329 22.74113 41.42500 41.49045 41.52440 217.46266 217.69507 217.74452 217.82514 217.85183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl O O O C C C C C C C C H H H 0.059810 0.059794 0.062902 0.062900 0.068608 -0.243206 -0.418891 -0.186071 0.666201 -0.310037 -0.310011 -0.079849 -0.079684 -0.118250 -0.335210 0.187115 0.261178 0.261149 0.391551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl O O O C C C C C C C C 0.059810 0.059794 0.062902 0.062900 0.068608 -0.243206 -0.027339 -0.186071 0.666201 -0.310037 -0.310011 -0.079849 -0.079684 -0.118250 0.187118 0.187115 0.00000 4.75672827e-01 1.73292949e-03 1.13538900e+00 1.99254822e+02 5.87261976e-02 1.73564371e+02 -6.50748719e+00 6.37332781e-02 7.16009873e+01 -7.0009 -2.3479 -0.0017 -0.0017 -0.0006 2.3779 18.7756 24.6747 38.4261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6360 24.4306 38.4260 58.7761 76.2397 78.4684 116.2297 159.3803 184.0255 199.4795 200.7437 213.6412 220.8667 273.5749 311.1349 316.1330 317.9965 334.6714 357.5223 417.9664 480.0984 495.4263 585.6609 589.7097 608.9790 621.7897 639.3765 656.5541 720.5706 779.2232 819.9277 872.3825 893.7290 991.0041 992.6785 1048.8673 1079.2802 1197.5836 1234.1301 1257.5986 1315.4656 1337.3095 1340.1583 1389.9896 1444.4282 1520.7317 1541.7734 1705.8752 2989.0105 3050.3096 3528.0413 11.7027 9.9616 15.0646 4.8433 4.3801 27.0719 12.3151 12.5773 12.7987 32.6211 30.7188 34.6303 17.5681 13.4530 23.2448 12.5264 15.3928 17.4765 27.7087 8.5655 8.6294 1.8139 6.2180 12.0578 12.5480 1.4598 10.4027 13.9040 13.2102 10.8624 12.8937 4.4589 10.2370 1.9905 7.3417 2.7737 9.3958 1.0753 10.4689 1.6749 12.0078 12.0204 4.5689 2.1335 1.0873 11.9853 10.6295 9.4694 1.0558 1.1053 1.0644 0.0024 0.0035 0.0131 0.0099 0.0150 0.0982 0.0980 0.1882 0.2554 0.7648 0.7294 0.9313 0.5049 0.5932 1.3258 0.7376 0.9171 1.1533 2.0868 0.8816 1.1719 0.2623 1.2566 2.4706 2.7418 0.3325 2.5056 3.5313 4.0412 3.8860 5.1072 1.9994 4.8177 1.1518 4.2625 1.7978 6.4484 0.9087 9.3945 1.5608 12.2425 12.6658 4.8347 2.4287 1.3366 16.3306 14.8869 16.2355 5.5574 6.0591 7.8055 0.0000 2.2284 0.5600 2.1366 2.8356 0.1801 1.3260 0.2138 0.5380 0.0169 0.1536 0.0064 0.0419 2.4350 0.4618 0.0836 0.5293 0.3851 0.5025 4.7155 41.4356 30.3837 11.7079 0.0068 12.4792 115.9082 0.5771 86.6848 58.6292 5.3657 0.0983 7.0459 23.7221 14.6194 297.5556 170.3262 1.7979 1.5219 1.6866 48.8925 82.7220 70.8595 168.8244 151.2807 18.6254 2.3630 2.7190 225.1580 30.6739 5.2306 40.1321 17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 0.12 -0.14 -0.01 -0.12 -0.14 0.01 -0.13 0.00 -0.02 0.13 0.00 0.02 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 0.26 0.00 0.00 0.52 0.00 0.00 -0.13 0.00 0.05 -0.10 0.00 -0.05 -0.10 0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.27 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