Gaussian 09 GINC-KIMIK2023 CBGUSER 000247987 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.9756999999999 0 1 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23173.inp" -scrdir="/scratch/" chk=000247987.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 7 8 9 8 10 11 14 11 9 10 7 9 11 8 12 10 13 1.7008 1.7064 1.3779 0.9977 1.2083 1.3543 1.3579 1.4042 1.4125 1.4753 1.3961 1.0974 1.4128 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 7 7 9 6 6 8 1 1 7 5 5 6 2 2 5 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 10 9 11 11 8 12 12 7 10 10 6 13 13 5 8 8 4 6 6 112.2407 118.2789 119.407 118.9666 121.6264 118.5333 120.4595 121.0072 120.6355 120.5025 118.862 122.1316 116.7435 121.1249 117.4976 119.7152 122.7873 119.9718 110.8949 129.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 9 9 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 1 1 7 7 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 4 6 6 13 2 8 8 12 8 12 5 13 5 13 3 4 3 4 1 10 1 10 2 5 2 5 0.0062 179.9906 0.0039 -179.9879 -179.9728 -0.0152 -0.0059 179.9904 179.9976 -0.0061 0.0066 179.998 -179.997 -0.0055 179.9876 -0.0298 -0.0088 179.9738 179.9909 -0.0046 -0.0054 179.9991 -0.023 -179.9798 179.9724 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2901 LenP2D= 9982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01384 0.01700 0.01976 0.01985 0.01994 0.02032 0.02053 0.02057 0.02095 0.02215 0.15486 0.16010 0.16028 0.18514 0.23432 0.24037 0.25000 0.25000 0.25000 0.25345 0.25844 0.27300 0.33458 0.33982 0.35359 0.35839 0.41649 0.43119 0.45286 0.45559 0.48356 0.49053 0.51151 0.53375 0.98492 RFO step: Lambda=-3.81465749D-06. 1 2 3 0.00189074 0.00000552 0.00000000 0.00000445 0.00000270 0.00000270 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.41067 3.41716 2.64468 1.88023 2.36823 2.57021 2.53718 2.67985 2.67808 2.81203 2.65457 2.06750 2.68275 2.06480 1.90782 2.08194 2.06746 2.06857 2.14715 2.07892 2.08924 2.11503 2.08269 2.13526 2.06523 2.12961 2.04026 2.11332 2.03836 2.10162 2.14321 2.14183 1.95498 2.18637 -0.00090 -3.14062 -0.00003 -3.14150 -3.14143 -0.00008 -0.00008 3.14155 3.14150 -0.00005 0.00010 3.14157 -3.14148 -0.00001 3.14063 0.00097 -0.00098 -3.14064 3.14155 -0.00002 -0.00008 3.14154 -0.00013 -3.14147 3.14145 0.00010 -0.00046 0.00037 -0.00066 -0.00010 -0.00077 0.00038 -0.00050 0.00022 -0.00021 0.00000 -0.00006 -0.00006 -0.00003 -0.00008 0.00028 0.00010 0.00007 0.00010 -0.00017 -0.00010 -0.00007 0.00016 -0.00001 -0.00003 0.00003 -0.00016 0.00008 0.00008 0.00024 -0.00030 0.00006 -0.00026 0.00018 0.00008 0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00101 0.00149 -0.00045 0.00010 0.00016 0.00013 -0.00071 0.00019 -0.00012 -0.00047 -0.00023 -0.00004 -0.00030 0.00012 -0.00004 0.00004 0.00029 0.00002 -0.00030 -0.00048 0.00002 0.00046 -0.00041 0.00013 0.00028 -0.00025 0.00013 0.00012 0.00001 -0.00014 0.00013 -0.00036 0.00015 0.00021 -0.00010 0.00011 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00012 -0.00010 0.00012 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00160 0.00062 -0.00109 -0.00029 -0.00078 0.00070 -0.00065 0.00050 -0.00038 0.00033 0.00003 -0.00017 0.00010 -0.00038 0.00178 0.00040 0.00026 0.00033 -0.00059 -0.00007 -0.00063 0.00070 0.00020 -0.00008 -0.00012 -0.00053 0.00025 0.00028 0.00104 -0.00110 0.00006 -0.00077 0.00074 0.00005 0.00419 -0.00462 0.00012 -0.00032 -0.00043 0.00017 0.00028 0.00013 0.00035 0.00019 -0.00035 0.00011 -0.00041 0.00004 0.00448 -0.00459 0.00455 -0.00452 0.00005 -0.00001 0.00020 0.00014 0.00034 -0.00029 0.00040 -0.00023 -0.00059 0.00211 -0.00154 -0.00019 -0.00062 0.00083 -0.00136 0.00069 -0.00050 -0.00014 -0.00019 -0.00021 -0.00019 -0.00026 0.00174 0.00044 0.00055 0.00035 -0.00090 -0.00056 -0.00060 0.00116 -0.00021 0.00006 0.00016 -0.00078 0.00038 0.00040 0.00105 -0.00124 0.00019 -0.00115 0.00088 0.00025 0.00409 -0.00450 0.00012 -0.00030 -0.00040 0.00016 0.00027 0.00012 0.00034 0.00019 -0.00033 0.00011 -0.00040 0.00004 0.00438 -0.00447 0.00445 -0.00440 0.00004 -0.00002 0.00019 0.00014 0.00032 -0.00027 0.00037 -0.00021 3.41008 3.41926 2.64315 1.88004 2.36761 2.57104 2.53581 2.68053 2.67758 2.81189 2.65438 2.06728 2.68256 2.06453 1.90956 2.08238 2.06801 2.06892 2.14625 2.07836 2.08863 2.11619 2.08247 2.13532 2.06539 2.12883 2.04064 2.11372 2.03941 2.10037 2.14340 2.14069 1.95586 2.18662 0.00319 3.13807 0.00009 3.14139 3.14135 0.00008 0.00020 -3.14151 -3.14134 0.00013 -0.00023 -3.14151 3.14131 0.00002 -3.13817 -0.00350 0.00348 3.13815 3.14159 -0.00004 0.00012 -3.14151 0.00019 3.14145 -3.14137 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000767 0.000199 0.008518 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.866981e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 7 8 9 8 10 11 14 11 9 10 7 9 11 8 12 10 13 1.8048 1.8083 1.3995 0.995 1.2532 1.3601 1.3426 1.4181 1.4172 1.4881 1.4047 1.0941 1.4197 1.0926 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 11 9 7 7 9 6 6 8 1 1 7 5 5 6 2 2 5 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 10 9 11 11 8 12 12 7 10 10 6 13 13 5 8 8 4 6 6 109.3101 119.2863 118.457 118.5205 123.0225 119.1133 119.7044 121.1823 119.3293 122.3416 118.3291 122.0176 116.8981 121.0844 116.7895 120.4138 122.7967 122.7179 112.0121 125.2698 -DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 14 14 10 10 9 9 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 1 1 7 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 4 6 6 13 2 8 8 12 8 12 5 13 5 13 3 4 3 4 1 10 1 10 2 5 2 -0.0513 180.056 -0.0016 180.0056 180.0093 -0.0044 -0.0044 -180.0024 -180.005 -0.0031 0.0059 -180.0015 180.0066 -0.0008 -180.0552 0.0554 -0.0559 180.0547 179.9976 -0.0011 -0.0043 -180.0031 -0.0072 180.007 -180.0084 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.121995 0.000000 6.317428 6.537198 0.000000 5.474825 6.767006 2.241000 0.000000 3.983127 2.625974 4.062282 4.837791 0.000000 3.984919 4.455182 2.350563 2.426308 2.421537 0.000000 2.694770 3.989461 3.651668 2.932503 2.823260 1.404185 0.000000 1.700772 2.701494 4.756168 4.323221 2.432681 2.407032 1.396134 0.000000 4.464625 3.885059 2.708755 3.667672 1.354250 1.412477 2.431984 2.764618 0.000000 2.707023 1.706434 4.881647 5.078594 1.357948 2.748844 2.418573 1.412820 2.328201 0.000000 5.174177 5.930414 1.377855 1.208343 3.771178 1.475343 2.480922 3.754528 2.521353 4.224149 0.000000 2.876050 4.875905 4.042048 2.663940 3.920653 2.176790 1.097424 2.175337 3.432327 3.425076 2.697141 0.000000 5.566731 4.721929 2.377734 3.982038 2.096355 2.195920 3.440574 3.867223 1.102926 3.312943 2.773835 4.358099 0.000000 7.134866 7.523098 0.997655 2.362344 5.059924 3.240987 4.441579 5.639012 3.706388 5.855873 1.983528 4.654234 3.316673 0.000000 1.6447715 0.4918949 0.3786528 -10.05930 -10.02296 -10.00159 -9.97439 -9.96361 -9.96242 -9.22012 -9.21392 -7.04568 -7.03939 -7.03200 -7.03094 -7.02632 -7.02444 -1.05535 -0.96732 -0.92814 -0.85831 -0.82856 -0.77227 -0.71473 -0.63979 -0.61428 -0.57374 -0.51524 -0.49629 -0.46986 -0.43944 -0.43939 -0.42768 -0.41658 -0.40437 -0.38704 -0.36006 -0.34735 -0.33086 -0.31451 -0.29847 -0.28732 -0.28061 -0.26163 -0.24939 -0.24138 -0.11723 -0.09253 -0.02473 -0.01693 0.02442 0.03139 0.06996 0.09872 0.12734 0.14673 0.16502 0.17304 0.19554 0.20664 0.22039 0.23720 0.26378 0.26688 0.29634 0.30186 0.31929 0.32452 0.33119 0.35611 0.35799 0.37483 0.39118 0.39715 0.41915 0.42248 0.43745 0.46308 0.47965 0.51852 0.56434 0.58093 0.60267 0.60687 0.60778 0.61769 0.63484 0.64684 0.65348 0.70052 0.70669 0.70875 0.73513 0.77581 0.77679 0.79262 0.81475 0.86111 0.90593 0.90775 0.94030 0.98650 1.03396 1.06482 1.12793 1.17206 1.25326 1.30849 1.42008 1.55556 1.71240 5.82661 5.83452 5.86355 5.86687 5.89267 5.92241 8.75898 8.94148 22.22818 22.42411 22.52244 22.55659 22.61398 22.70587 31.49102 41.44415 41.53101 217.66800 217.87110 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 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 -100.73877 -100.73273 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2.815559 1.418115 0.000000 1.804848 2.807929 4.827781 4.300031 2.425466 2.433676 1.404737 0.000000 4.581707 3.976385 2.787058 3.714125 1.360099 1.417178 2.436124 2.776919 0.000000 2.830959 1.808281 4.958608 5.080479 1.342616 2.768399 2.425153 1.419652 2.332175 0.000000 5.270234 6.064139 1.399506 1.253214 3.802910 1.488060 2.498107 3.785856 2.553668 4.256439 0.000000 2.925573 4.988874 4.066100 2.584144 3.909578 2.178457 1.094071 2.182145 3.430682 3.431092 2.694541 0.000000 5.673524 4.786867 2.467620 4.060589 2.094845 2.191166 3.438495 3.868962 1.092643 3.302877 2.809623 4.351644 0.000000 7.227175 7.680228 0.994974 2.408656 5.139397 3.256194 4.449919 5.674151 3.779298 5.912496 1.967109 4.625855 3.427582 0.000000 1.5302832 0.4770411 0.3636722 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2892 LenP2D= 9906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1354.81987004937 -1354.72509444512 0.094775604249 -1354.97126670119 -0.246172256068 -1354.91447418107 0.056792520116 -1355.02812707012 -0.113652889046 -1355.03628548845 -0.008158418331 -1355.03744921449 -0.001163726040 -1355.03759780076 -0.000148586271 -1355.03760413759 -0.000006336831 -1355.03760511852 -0.000000980933 -1355.03764543224 -0.000040313717 -1355.03764557722 -0.000000144976 -1355.03764547033 0.000000106883 -1355.03764561547 -0.000000145134 -1355.03764562396 -0.000000008491 -1355.03764562458 -0.000000000623 -1355.03764562461 -0.000000000030 -1355.03764562461 0.000000000000 -1355.03764562463 -0.000000000018 -1355.03764562 19 1.351230689001e+03 -4.676549915544e+03 1.233722464425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.22261958e-01 -5.67046677e-02 2.66209497e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 8 7 6 6 6 6 6 6 1 1 1 0.031077314 -0.042748550 -0.000001676 0.045819475 0.012987689 -0.000007409 -0.010348223 0.027585397 0.000018191 -0.022355870 -0.068603360 -0.000013242 0.005980115 -0.003011774 -0.000021144 -0.003547845 0.000486838 0.000015503 -0.003207299 -0.005683530 -0.000002098 -0.022096627 0.026653379 -0.000015990 -0.002995640 0.008581212 -0.000019221 -0.043008419 0.004740248 0.000054664 0.015377776 0.046018335 -0.000012096 0.000041005 0.002286380 -0.000002122 0.003853071 -0.006205404 0.000007079 0.005411169 -0.003086860 -0.000000439 0.068603360 0.020024308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.05195624643 -1355.05200916867 -0.000052922242 -1355.05198103038 0.000028138286 -1355.05201746567 -0.000036435282 -1355.05201928238 -0.000001816710 -1355.05201931414 -0.000000031762 -1355.05201934923 -0.000000035092 -1355.05201934978 -0.000000000546 -1355.05201935008 -0.000000000304 -1355.05201935009 -0.000000000010 -1355.05201935011 -0.000000000016 -1355.05201935 11 1.350577537592e+03 -4.644391576940e+03 1.218050596455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.735547 -100.726574 -18.837883 -18.793817 -14.049142 -10.069039 -10.033457 -10.012978 -9.983636 -9.972629 -9.970844 -9.214343 -9.205454 -7.040614 -7.031500 -7.026316 -7.025525 -7.017949 -7.016399 -1.043862 -0.964289 -0.929551 -0.831602 -0.806446 -0.769352 -0.719954 -0.645388 -0.617669 -0.576106 -0.515045 -0.498010 -0.465886 -0.436793 -0.435296 -0.432173 -0.410306 -0.404263 -0.385264 -0.366702 -0.338835 -0.324159 -0.306416 -0.302868 -0.283712 -0.282311 -0.267474 -0.255972 -0.248424 -0.127156 -0.100356 -0.059222 -0.038074 -0.014535 0.017610 0.059220 0.092490 0.121798 0.127197 0.160546 0.166219 0.189366 0.197255 0.218572 0.231186 0.256665 0.266623 0.294018 0.298323 0.314210 0.318610 0.324242 0.352524 0.353839 0.364133 0.386514 0.393909 0.413580 0.418032 0.423574 0.438222 0.479696 0.515761 0.553266 0.562823 0.589111 0.597878 0.603897 0.621649 0.631676 0.644687 0.650040 0.693883 0.703949 0.704298 0.734999 0.768259 0.769504 0.792375 0.809650 0.852324 0.885703 0.899491 0.932452 0.980712 1.028368 1.064931 1.113880 1.152166 1.242556 1.299095 1.411896 1.555037 1.694273 5.832750 5.833717 5.868765 5.871347 5.895651 5.924723 8.723473 8.885540 22.216491 22.409309 22.509153 22.543779 22.602846 22.687150 31.479860 41.432353 41.514714 217.619591 217.799094 137.016842 137.016811 29.116103 29.117048 22.045283 15.956874 15.956353 15.955781 15.954575 15.953407 15.953758 21.398427 21.398254 20.478728 20.478708 20.497948 20.498531 20.497191 20.498784 2.509594 2.845306 1.872912 2.396356 2.352198 2.386361 2.219898 2.018021 1.726896 1.945013 1.584760 1.564618 1.957310 2.287093 1.317085 2.056081 1.420886 1.626001 1.894284 2.345788 1.719171 1.713561 2.327116 2.382994 2.475835 2.009250 2.410314 1.983392 2.151268 1.910231 1.696664 2.731691 2.199936 3.082811 1.603226 2.078171 1.631857 1.664250 2.392529 1.543932 1.432431 2.027592 1.735841 1.264526 1.432301 1.262577 1.292282 1.375166 1.357801 2.150288 2.001147 2.259242 1.441485 2.487277 2.489567 2.544852 1.603862 1.711398 1.492655 2.583569 2.760836 2.648450 2.567616 3.313385 3.148570 2.346861 2.336661 2.307033 2.848399 2.769689 2.464719 2.987156 2.780753 2.781996 3.104879 2.761816 2.627711 2.991376 2.621279 3.120431 2.670436 2.752320 2.834844 2.861146 2.959051 3.053968 3.253697 3.317542 3.575425 2.929173 3.090275 3.893341 4.829873 5.179302 16.522893 16.518388 16.514191 16.575838 16.580547 16.510719 34.834095 34.912385 57.409086 57.409010 57.400682 57.398449 57.393371 57.387116 80.068888 105.853619 105.841354 561.852535 562.049242 1.350577537592D+03 PT279S 2018-01-28T03:27:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O N C C C C C C H H H 0.064149 0.100448 -0.439903 -0.213306 0.078107 0.278610 -0.197507 -0.057134 -0.419812 -0.315312 0.134683 0.300076 0.294392 0.392510 0.00000 -10.06904 -10.03346 -10.01298 -9.98364 -9.97263 -9.97084 -9.21434 -9.20545 -7.04061 -7.03150 -7.02632 -7.02552 -7.01795 -7.01640 -1.04386 -0.96429 -0.92955 -0.83160 -0.80645 -0.76935 -0.71995 -0.64539 -0.61767 -0.57611 -0.51505 -0.49801 -0.46589 -0.43679 -0.43530 -0.43217 -0.41031 -0.40426 -0.38526 -0.36670 -0.33884 -0.32416 -0.30642 -0.30287 -0.28371 -0.28231 -0.26747 -0.25597 -0.24842 -0.12716 -0.10036 -0.05922 -0.03807 -0.01453 0.01761 0.05922 0.09249 0.12180 0.12720 0.16055 0.16622 0.18937 0.19725 0.21857 0.23119 0.25666 0.26662 0.29402 0.29832 0.31421 0.31861 0.32424 0.35252 0.35384 0.36413 0.38651 0.39391 0.41358 0.41803 0.42357 0.43822 0.47970 0.51576 0.55327 0.56282 0.58911 0.59788 0.60390 0.62165 0.63168 0.64469 0.65004 0.69388 0.70395 0.70430 0.73500 0.76826 0.76950 0.79237 0.80965 0.85232 0.88570 0.89949 0.93245 0.98071 1.02837 1.06493 1.11388 1.15217 1.24256 1.29910 1.41190 1.55504 1.69427 5.83275 5.83372 5.86877 5.87135 5.89565 5.92472 8.72347 8.88554 22.21649 22.40931 22.50915 22.54378 22.60285 22.68715 31.47986 41.43235 41.51471 217.61959 217.79909 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 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 -100.73555 -100.72657 -18.83788 -18.79382 -14.04914 -10.06904 -10.03346 -10.01298 -9.98364 -9.97263 -9.97084 -9.21434 -9.20545 -7.04061 -7.03150 -7.02632 -7.02552 -7.01795 -7.01640 -1.04386 -0.96429 -0.92955 -0.83160 -0.80645 -0.76935 -0.71995 -0.64539 -0.61767 -0.57611 -0.51505 -0.49801 -0.46589 -0.43679 -0.43530 -0.43217 -0.41031 -0.40426 -0.38526 -0.36670 -0.33884 -0.32416 -0.30642 -0.30287 -0.28371 -0.28231 -0.26747 -0.25597 -0.24842 -0.12716 -0.10036 -0.05922 -0.03807 -0.01453 0.01761 0.05922 0.09249 0.12180 0.12720 0.16055 0.16622 0.18937 0.19725 0.21857 0.23119 0.25666 0.26662 0.29402 0.29832 0.31421 0.31861 0.32424 0.35252 0.35384 0.36413 0.38651 0.39391 0.41358 0.41803 0.42357 0.43822 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0.07744 -0.02684 -0.02779 0.02949 -0.00140 -0.01103 -0.00492 -0.01369 0.00120 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97507 1.00957 1.09699 0.92223 1.79524 1.78942 1.80237 0.22757 0.22819 0.22760 0.83150 0.75579 0.91566 0.78730 0.69361 0.95993 0.74386 1.22398 0.97509 1.00966 1.09927 0.90763 1.78233 1.80311 1.80152 0.22876 0.22689 0.22769 0.66459 0.93274 0.90439 0.54655 0.92933 0.95060 1.13236 0.85938 0.95339 0.89171 1.02779 1.15160 1.26727 0.24581 0.38428 0.51480 1.13255 0.85913 0.97784 0.86135 1.26211 1.09158 1.01543 0.40101 0.26234 0.37306 1.15972 0.83035 0.88873 0.72660 0.96000 1.13220 0.84451 -0.11408 0.20739 0.28090 1.17433 0.81400 0.75869 0.42561 0.89118 0.92465 0.80521 -0.08846 -0.22425 0.24472 1.17441 0.81398 0.76013 0.52940 0.90634 0.96989 0.72754 -0.07083 0.18275 0.18843 1.17445 0.81399 0.74662 0.63055 0.89010 0.82785 0.83496 -0.05152 -0.11042 0.24794 1.17442 0.81405 0.76739 0.55588 0.87633 0.96756 0.73553 0.15747 0.17062 0.19045 1.17442 0.81409 0.75148 0.62595 0.81886 0.90127 0.81397 -0.00353 0.16845 0.22237 1.17462 0.81390 0.80748 0.22771 0.90335 0.81227 0.73111 0.13886 0.08280 0.17204 0.50279 0.18954 0.50964 0.19418 0.46960 0.13591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O N C C C C C C H H H 0.014138 0.042023 -0.428383 -0.236386 0.083681 0.274318 -0.182034 -0.004510 -0.409708 -0.287333 0.135854 0.307665 0.296187 0.394489 0.00000 -1.01519592e+00 7.83627533e-02 -6.92324396e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5804 0.1992 -0.0002 2.5880 -73.3898 -81.2071 -76.0801 -8.6628 -0.0037 0.0012 3.5026 -4.3148 0.8123 -8.6628 -0.0037 0.0012 -175.6993 17.9818 -0.0136 -38.5659 32.6814 0.0224 -41.4754 8.3623 -0.0064 -0.0072 -2252.5474 -837.8833 -76.7997 -56.4893 -0.1505 15.7832 -0.0169 -0.0230 -0.0165 -603.7097 -438.6453 -155.9642 0.0298 -0.0075 20.4279 0 -1355.0520194 7.732E-9 3.24E-4 2.6040604,-3.2079605,0.6039001,-6.4405454,-0.0027517,0.0008967 C01 [X(C6H3Cl2N1O2)] -1.0151959 0.0783628 -0.0000692 @ -0.000283771 0.000363185 -0.000001278 0.000393515 -0.000081483 -0.000006940 0.000055579 -0.000871203 -0.000063458 0.000197885 0.000754498 -0.000085930 0.000615802 -0.000529687 0.000002288 0.000136704 0.000155415 -0.000066628 0.000292629 -0.000369024 -0.000010459 0.000324957 -0.000268830 0.000002646 -0.000693408 0.000021430 -0.000021647 -0.000732480 0.000546861 0.000021003 -0.000337593 0.000083423 0.000229259 -0.000082361 0.000093906 0.000000509 0.000051588 -0.000066709 0.000004976 0.000060954 0.000168220 -0.000004340 188.9756999999999 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000247987 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H3Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.9756999999999 0 1 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23494.inp" -scrdir="/scratch/" chk=000247987-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 000247987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 (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| 0.000866 0.000326 0.003338 0.001176 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.105920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.7114132783 132 300 132 48 48 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.300793 0.000000 6.462751 6.709584 0.000000 5.472687 6.868794 2.329189 0.000000 4.089998 2.694626 4.146942 4.863637 0.000000 4.096699 4.576102 2.394583 2.436906 2.429424 0.000000 2.777502 4.102119 3.701889 2.897395 2.815558 1.418115 0.000000 1.804848 2.807929 4.827781 4.300032 2.425466 2.433677 1.404737 0.000000 4.581707 3.976385 2.787058 3.714126 1.360098 1.417178 2.436124 2.776919 0.000000 2.830959 1.808281 4.958608 5.080480 1.342616 2.768400 2.425153 1.419652 2.332175 0.000000 5.270234 6.064139 1.399505 1.253215 3.802910 1.488060 2.498107 3.785857 2.553669 4.256439 0.000000 2.925572 4.988874 4.066100 2.584145 3.909578 2.178458 1.094072 2.182146 3.430682 3.431092 2.694542 0.000000 5.673524 4.786868 2.467619 4.060590 2.094845 2.191166 3.438495 3.868962 1.092643 3.302877 2.809623 4.351644 0.000000 7.227174 7.680228 0.994974 2.408656 5.139396 3.256193 4.449918 5.674151 3.779298 5.912496 1.967108 4.625854 3.427581 0.000000 C6H3Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 1.5302833 0.4770411 0.3636722 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= 3240 NPrTT= 16169 LenC2= 2892 LenP2D= 9906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1354.84733517060 -1354.11600738252 0.731327788079 -1354.65930688969 -0.543299507167 -1355.02013471764 -0.360827827958 -1355.02197603273 -0.001841315086 -1355.05032141374 -0.028345381011 -1355.05156219206 -0.001240778322 -1355.05190984800 -0.000347655941 -1355.05194337971 -0.000033531704 -1355.05195467841 -0.000011298704 -1355.05201805057 -0.000063372155 -1355.05201776342 0.000000287146 -1355.05201819296 -0.000000429541 -1355.05201822467 -0.000000031711 -1355.05201830866 -0.000000083992 -1355.05201831007 -0.000000001406 -1355.05201831038 -0.000000000306 -1355.05201831041 -0.000000000033 -1355.05201831039 0.000000000016 -1355.05201831 19 1.350577391924e+03 -4.644391064045e+03 1.218050240532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.96D-15 2.22D-09 XBig12= 3.68D+02 1.12D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.96D-15 2.22D-09 XBig12= 1.22D+02 2.03D+00. 42 vectors produced by pass 2 Test12= 8.96D-15 2.22D-09 XBig12= 8.05D-01 1.55D-01. 42 vectors produced by pass 3 Test12= 8.96D-15 2.22D-09 XBig12= 2.11D-03 7.89D-03. 40 vectors produced by pass 4 Test12= 8.96D-15 2.22D-09 XBig12= 8.96D-07 1.62D-04. 14 vectors produced by pass 5 Test12= 8.96D-15 2.22D-09 XBig12= 1.14D-10 1.32D-06. 2 vectors produced by pass 6 Test12= 8.96D-15 2.22D-09 XBig12= 1.87D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.594 1.796 103.039 -0.001 0.003 35.884 299.537 -0.545 239.441 -0.003 -0.001 50.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.400S 2018-01-28T03:29:10.000+01:00 -100.73555 -100.72659 -18.83789 -18.79382 -14.04915 -10.06904 -10.03346 -10.01298 -9.98364 -9.97263 -9.97085 -9.21435 -9.20546 -7.04062 -7.03151 -7.02632 -7.02553 -7.01796 -7.01641 -1.04386 -0.96429 -0.92956 -0.83160 -0.80645 -0.76935 -0.71996 -0.64539 -0.61767 -0.57611 -0.51505 -0.49801 -0.46589 -0.43679 -0.43530 -0.43217 -0.41031 -0.40426 -0.38527 -0.36670 -0.33884 -0.32416 -0.30641 -0.30287 -0.28372 -0.28231 -0.26748 -0.25597 -0.24843 -0.12716 -0.10036 -0.05923 -0.03808 -0.01454 0.01761 0.05922 0.09248 0.12180 0.12719 0.16053 0.16622 0.18936 0.19725 0.21853 0.23118 0.25667 0.26660 0.29400 0.29831 0.31418 0.31861 0.32425 0.35254 0.35383 0.36411 0.38649 0.39391 0.41359 0.41803 0.42357 0.43822 0.47968 0.51578 0.55325 0.56282 0.58912 0.59787 0.60389 0.62164 0.63167 0.64466 0.65003 0.69385 0.70395 0.70429 0.73498 0.76826 0.76948 0.79236 0.80964 0.85232 0.88567 0.89947 0.93244 0.98071 1.02836 1.06492 1.11384 1.15218 1.24253 1.29909 1.41189 1.55503 1.69427 5.83275 5.83374 5.86878 5.87134 5.89563 5.92472 8.72346 8.88552 22.21649 22.40931 22.50915 22.54377 22.60284 22.68714 31.47985 41.43235 41.51472 217.61958 217.79909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O N C C C C C C H H H 0.014107 0.041996 -0.428390 -0.236391 0.083721 0.274355 -0.182060 -0.004439 -0.409799 -0.287334 0.135866 0.307680 0.296199 0.394490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O N C C C C C C 0.014107 0.041996 -0.033901 -0.236391 0.083721 0.274355 0.125620 -0.004439 -0.113600 -0.287334 0.135866 0.00000 -1.01807621e+00 -2.17786392e-02 6.84707204e-05 1.56593917e+02 1.79610191e+00 1.03039338e+02 -7.42488658e-04 2.69354417e-03 3.58842093e+01 -4.1308 -0.0030 -0.0009 -0.0007 4.2069 12.4852 60.6855 75.8480 147.0309 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 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 60.6333 75.8444 147.0293 155.2548 184.2468 284.5928 296.2632 316.1387 418.7217 450.7111 493.3984 504.4756 511.5319 609.9725 627.7264 641.3920 709.4962 745.4603 829.7574 943.2893 945.1920 997.9515 1042.3294 1129.1596 1142.5530 1217.1187 1325.9575 1330.7953 1354.2949 1415.3813 1521.0870 1569.9746 1643.2944 3172.3198 3182.1390 3530.9643 14.9644 8.4676 10.5106 6.0454 27.5509 7.2734 13.6822 12.1166 12.8839 4.5390 9.6247 3.3223 6.0145 1.3111 6.0163 7.0554 8.8536 4.1760 10.1749 1.5172 1.3834 6.5490 3.2054 5.2288 1.5745 1.8700 2.5239 5.3659 2.9444 3.2902 8.8113 6.4464 9.1944 1.0937 1.0937 1.0644 0.0324 0.0287 0.1339 0.0859 0.5510 0.3471 0.7076 0.7135 1.3309 0.5433 1.3805 0.4982 0.9273 0.2874 1.3967 1.7101 2.6259 1.3673 4.1274 0.7954 0.7282 3.8428 2.0518 3.9279 1.2110 1.6321 2.6144 5.5991 3.1819 3.8834 12.0115 9.3616 14.6286 6.4848 6.5252 7.8185 1.4185 0.1319 1.2666 0.1550 0.1670 0.2348 0.3490 0.0056 3.3786 1.9053 62.4858 26.8662 32.8331 127.6573 4.8902 19.8539 12.1817 35.5153 50.9345 25.1787 2.2939 49.5744 221.8201 195.3698 54.4141 4.6120 101.4262 72.9121 125.3160 52.1578 0.6312 73.6161 279.6123 5.3248 0.5969 63.2774 17 17 8 8 7 6 6 6 6 6 6 1 1 1 0.00 0.00 0.23 0.00 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