Gaussian 09 GINC-KIMIK2027 CBGUSER 000080935 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.60789999999986 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,15,9,1,7,5,6,3,4,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23ClSO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s9;s9;s1s8;s10;s11;s7s13s14;s8;s8;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23746.inp" -scrdir="/scratch/" chk=000080935.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 12 3 4 8 9 7 7 15 12 16 17 10 11 13 18 14 19 20 21 15 22 15 23 1.7801 1.4559 1.4565 1.7786 1.7462 1.255 1.255 1.4196 1.5165 1.0955 1.0954 1.3949 1.3949 1.3947 1.0864 1.3948 1.0864 1.0943 1.0943 1.395 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 8 5 5 6 2 2 2 12 12 16 2 2 10 9 9 13 9 9 14 1 1 1 8 8 20 10 10 15 11 11 15 7 7 13 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 4 8 9 8 9 9 6 15 15 12 16 17 16 17 17 10 11 11 13 18 18 14 19 19 8 20 21 20 21 21 15 22 22 15 23 23 13 14 14 119.7574 107.905 107.9363 106.9322 108.8919 104.3722 122.0083 118.9977 118.994 112.8137 107.0208 107.1602 110.497 110.5114 108.6626 120.0122 119.9958 119.992 120.003 121.2274 118.7682 120.0102 121.1812 118.8073 111.5814 107.4781 107.6468 111.1061 111.0434 107.8019 120.0068 117.9834 122.0098 119.9958 117.9833 122.0208 120.007 120.0008 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 3 3 3 4 4 4 9 9 9 3 3 4 4 8 8 5 5 6 6 2 2 2 16 16 16 17 17 17 2 2 11 11 2 2 10 10 9 9 18 18 9 9 19 19 10 10 22 22 11 11 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 12 16 17 12 16 17 12 16 17 10 11 10 11 10 11 13 14 13 14 1 20 21 1 20 21 1 20 21 13 18 13 18 14 19 14 19 15 22 15 22 15 23 15 23 7 14 7 14 7 13 7 13 65.3634 -172.8978 -56.489 -64.6964 57.0425 173.4513 -179.999 -58.2601 58.1487 24.6206 -155.378 156.0853 -23.9133 -89.995 90.0064 -0.002 179.9975 179.978 -0.0226 178.709 58.7826 -61.193 58.9554 -60.9711 179.0533 -61.3493 178.7242 58.7486 -179.9925 0.4432 0.0061 -179.5583 -179.9941 -0.4107 0.0073 179.5907 -0.0199 -179.9087 179.5551 -0.3337 -0.0069 179.8959 -179.6001 0.3027 -179.9803 0.0203 -0.096 179.9046 179.9937 -0.0069 0.0949 -179.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5637 LenP2D= 18326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.26D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00649 0.01079 0.01431 0.01799 0.01950 0.02151 0.02154 0.02157 0.02157 0.02159 0.02173 0.02460 0.04423 0.04504 0.05394 0.06082 0.07695 0.08804 0.08933 0.09617 0.10943 0.11452 0.12348 0.15420 0.15955 0.15990 0.16000 0.16002 0.16080 0.18144 0.18714 0.21847 0.22000 0.22272 0.23244 0.24958 0.24999 0.25000 0.25523 0.26139 0.27965 0.28496 0.30451 0.34193 0.34230 0.34322 0.34609 0.35160 0.35214 0.35227 0.35283 0.41981 0.42459 0.42685 0.45760 0.46468 0.46481 0.49035 0.57177 0.80008 0.81427 0.93215 RFO step: Lambda=-6.85318750D-07. 1 2 0.00116094 0.00000080 0.00000063 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D45 D46 D47 D48 D49 D50 D51 D52 3.57101 3.09272 3.09295 3.70869 3.60072 2.43496 2.43503 2.82003 2.86859 2.07978 2.07982 2.65408 2.65421 2.66665 2.06923 2.66665 2.06926 2.07675 2.07687 2.66894 2.06530 2.66886 2.06525 2.14446 1.85930 1.87414 1.85977 1.87460 1.82839 2.17390 2.05468 2.05461 1.87255 1.82381 1.82315 1.98391 1.98272 1.96014 2.05587 2.05658 2.16907 2.05656 2.10290 2.12326 2.05648 2.10279 2.12345 1.87215 1.85440 1.85406 1.96645 1.96557 1.94249 2.06848 2.12638 2.08831 2.06855 2.12638 2.08823 2.06847 2.06786 2.14681 1.16030 -3.01136 -0.94951 -1.15667 0.95486 3.01671 -3.14013 -1.02860 1.03325 0.37330 -2.70887 2.71126 -0.37091 -1.59896 1.60206 0.00856 3.13880 -3.13510 -0.00486 -3.13492 1.11363 -1.10119 1.14106 -0.89357 -3.10839 -1.12918 3.11938 0.90455 -3.10670 0.00279 -0.02871 3.08079 3.10642 -0.00290 0.02845 -3.08086 0.00665 -3.14103 -3.10245 0.03306 -0.00614 3.14153 3.10277 -0.03274 -3.13903 0.01446 0.00850 -3.12119 3.13877 -0.01472 -0.00877 3.12093 -0.00006 -0.00014 -0.00018 0.00005 -0.00025 0.00028 0.00028 0.00009 0.00006 -0.00001 -0.00001 0.00005 0.00004 -0.00009 0.00001 -0.00009 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00008 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00007 0.00005 -0.00006 0.00001 0.00005 -0.00007 0.00002 -0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00004 -0.00005 0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00013 -0.00016 0.00034 -0.00122 0.00038 0.00038 0.00009 0.00055 0.00011 0.00010 0.00027 0.00024 -0.00023 0.00008 -0.00023 0.00008 0.00010 0.00011 0.00008 0.00007 0.00009 0.00007 0.00002 -0.00011 0.00001 -0.00001 -0.00012 0.00026 0.00031 -0.00015 -0.00016 -0.00046 0.00055 0.00058 -0.00002 -0.00009 -0.00046 0.00022 0.00026 -0.00050 0.00032 -0.00027 -0.00006 0.00032 -0.00027 -0.00006 -0.00023 0.00035 0.00035 -0.00015 -0.00020 -0.00006 -0.00009 0.00026 -0.00017 -0.00009 0.00026 -0.00017 -0.00002 -0.00002 0.00004 -0.00037 -0.00033 -0.00035 -0.00032 -0.00027 -0.00030 -0.00029 -0.00024 -0.00027 -0.00005 0.00036 -0.00011 0.00031 -0.00005 0.00036 0.00015 0.00008 0.00002 -0.00004 0.00029 0.00010 0.00046 -0.00008 -0.00028 0.00009 0.00067 0.00047 0.00084 0.00041 0.00011 0.00000 -0.00030 -0.00041 -0.00014 0.00000 0.00027 0.00000 -0.00009 0.00031 0.00022 0.00000 0.00014 -0.00027 -0.00014 -0.00005 0.00002 0.00003 0.00010 0.00005 -0.00002 -0.00008 -0.00015 -0.00032 -0.00011 -0.00015 0.00001 -0.00084 0.00007 0.00007 0.00009 -0.00016 -0.00009 -0.00008 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00013 -0.00014 -0.00005 -0.00009 -0.00006 -0.00009 -0.00026 -0.00022 0.00021 -0.00009 0.00013 0.00031 -0.00051 0.00025 0.00026 -0.00019 -0.00014 -0.00014 0.00006 0.00000 0.00034 0.00011 0.00006 -0.00013 0.00011 -0.00023 0.00012 0.00010 -0.00026 0.00015 0.00003 -0.00004 0.00000 -0.00012 -0.00014 0.00027 -0.00008 0.00023 -0.00015 -0.00007 0.00022 -0.00016 -0.00003 -0.00004 0.00008 -0.00106 -0.00116 -0.00090 -0.00053 -0.00063 -0.00037 -0.00078 -0.00088 -0.00062 0.00062 -0.00003 0.00053 -0.00011 0.00063 -0.00001 -0.00003 0.00011 0.00001 0.00015 -0.00007 0.00003 -0.00012 0.00018 0.00029 0.00013 -0.00036 -0.00026 -0.00041 -0.00015 -0.00031 0.00055 0.00039 0.00013 0.00027 -0.00057 -0.00043 -0.00014 -0.00040 0.00003 -0.00023 0.00018 0.00035 0.00003 0.00020 -0.00007 -0.00021 0.00019 0.00004 0.00005 0.00019 -0.00012 0.00003 -0.00038 -0.00024 -0.00031 0.00036 -0.00206 0.00045 0.00045 0.00018 0.00039 0.00002 0.00002 0.00025 0.00022 -0.00026 0.00005 -0.00025 0.00005 -0.00004 -0.00003 0.00004 -0.00002 0.00003 -0.00002 -0.00024 -0.00032 0.00022 -0.00010 0.00001 0.00057 -0.00019 0.00009 0.00010 -0.00065 0.00041 0.00044 0.00005 -0.00008 -0.00012 0.00033 0.00032 -0.00063 0.00043 -0.00050 0.00006 0.00042 -0.00053 0.00009 -0.00021 0.00030 0.00035 -0.00027 -0.00033 0.00021 -0.00017 0.00049 -0.00033 -0.00015 0.00048 -0.00033 -0.00005 -0.00006 0.00011 -0.00143 -0.00148 -0.00125 -0.00085 -0.00090 -0.00067 -0.00107 -0.00112 -0.00089 0.00056 0.00033 0.00043 0.00019 0.00058 0.00035 0.00012 0.00019 0.00003 0.00011 0.00022 0.00013 0.00034 0.00010 0.00001 0.00022 0.00031 0.00022 0.00043 0.00026 -0.00020 0.00055 0.00009 -0.00028 0.00013 -0.00057 -0.00016 -0.00015 -0.00049 0.00033 -0.00001 0.00019 0.00049 -0.00024 0.00007 -0.00012 -0.00019 0.00022 0.00014 0.00010 0.00017 -0.00020 -0.00012 3.57063 3.09248 3.09265 3.70905 3.59866 2.43541 2.43548 2.82020 2.86898 2.07979 2.07984 2.65433 2.65443 2.66639 2.06928 2.66640 2.06930 2.07671 2.07684 2.66898 2.06528 2.66889 2.06523 2.14422 1.85898 1.87436 1.85967 1.87461 1.82895 2.17371 2.05477 2.05470 1.87190 1.82422 1.82360 1.98395 1.98263 1.96002 2.05620 2.05689 2.16844 2.05699 2.10240 2.12332 2.05690 2.10226 2.12354 1.87194 1.85471 1.85441 1.96618 1.96524 1.94270 2.06831 2.12687 2.08799 2.06840 2.12686 2.08791 2.06841 2.06780 2.14692 1.15887 -3.01284 -0.95076 -1.15752 0.95396 3.01604 -3.14120 -1.02973 1.03236 0.37386 -2.70854 2.71169 -0.37071 -1.59837 1.60241 0.00868 3.13899 -3.13507 -0.00476 -3.13470 1.11376 -1.10086 1.14117 -0.89356 -3.10817 -1.12887 3.11959 0.90498 -3.10644 0.00259 -0.02816 3.08087 3.10614 -0.00277 0.02788 -3.08102 0.00650 -3.14152 -3.10212 0.03304 -0.00595 -3.14116 3.10253 -0.03268 -3.13915 0.01427 0.00872 -3.12104 3.13887 -0.01455 -0.00897 3.12080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000058 0.003635 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.407722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 12 3 4 8 9 7 7 15 12 16 17 10 11 13 18 14 19 20 21 15 22 15 23 1.8897 1.6366 1.6367 1.9626 1.9054 1.2885 1.2886 1.4923 1.518 1.1006 1.1006 1.4045 1.4045 1.4111 1.095 1.4111 1.095 1.099 1.099 1.4123 1.0929 1.4123 1.0929 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 8 5 5 6 2 2 2 12 12 16 2 2 10 9 9 13 9 9 14 1 1 1 8 8 20 10 10 15 11 11 15 7 7 13 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 4 8 9 8 9 9 6 15 15 12 16 17 16 17 17 10 11 11 13 18 18 14 19 19 8 20 21 20 21 21 15 22 22 15 23 23 13 14 14 122.8687 106.53 107.3802 106.5567 107.4064 104.7589 124.5553 117.7243 117.7202 107.2892 104.4966 104.4588 113.6695 113.6012 112.3078 117.7927 117.8332 124.2783 117.8322 120.4875 121.6539 117.8278 120.4808 121.6646 107.2663 106.2495 106.2299 112.6692 112.6191 111.2964 118.5151 121.8324 119.6516 118.5192 121.8328 119.647 118.5143 118.4794 123.0029 -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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0001 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 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 4 4 4 9 9 9 3 3 4 4 8 8 5 5 6 6 2 2 2 16 16 16 17 17 17 2 2 11 11 2 2 10 10 9 9 18 18 9 9 19 19 10 10 22 22 11 11 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 12 16 17 12 16 17 12 16 17 10 11 10 11 10 11 13 14 13 14 1 20 21 1 20 21 1 20 21 13 18 13 18 14 19 14 19 15 22 15 22 15 23 15 23 7 14 7 14 7 13 7 66.4803 -172.5382 -54.4028 -66.2721 54.7094 172.8448 -179.9162 -58.9347 59.2007 21.3883 -155.2068 155.3437 -21.2514 -91.6134 91.7915 0.4905 179.8398 -179.628 -0.2787 -179.6178 63.8064 -63.0938 65.3781 -51.1977 -178.0979 -64.6971 178.7272 51.8269 -178.0008 0.1601 -1.6449 176.516 177.9846 -0.1659 1.6301 -176.5204 0.3808 -179.9677 -177.7574 1.8941 -0.3518 -180.0034 177.7755 -1.8761 -179.8535 0.8285 0.4872 -178.8308 179.8383 -0.8435 -0.5023 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.60789999999986 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97386 1.01194 1.08584 0.91978 1.79869 1.78615 1.80349 0.22770 0.22844 0.22733 0.87117 0.71516 0.93233 0.88512 0.58587 0.95986 0.74089 1.22759 0.97468 1.00654 1.14588 0.43076 1.79990 1.80011 1.80064 0.20831 0.20839 0.20677 0.75153 0.74918 0.76511 0.50744 0.41495 0.17985 1.13254 0.85908 0.95419 1.03340 1.22752 1.15230 1.02905 0.45652 0.40615 0.32415 1.13254 0.85907 0.95424 1.03331 1.22068 1.19837 0.98929 0.45352 0.44028 0.29374 1.13269 0.85886 0.98758 0.92277 1.25714 1.05353 1.00464 0.37840 0.36035 0.22999 1.13269 0.85886 0.98758 0.92275 1.25876 1.03639 1.02018 0.37929 0.35102 0.23844 1.15951 0.83050 0.89808 0.58095 1.02508 0.98609 0.96352 0.17744 0.29634 0.04820 1.17417 0.81408 0.72434 0.69483 0.88938 0.86273 0.97903 0.06705 0.11611 0.21935 1.17426 0.81381 0.74938 0.55219 0.87636 0.83074 0.95689 -0.07497 0.21821 0.03106 1.17436 0.81400 0.75508 0.54044 0.92118 0.75389 0.95238 -0.01033 0.19249 0.11659 1.17436 0.81400 0.75489 0.54158 0.92156 0.75167 0.95447 -0.00730 0.18468 0.12454 1.17424 0.81421 0.72309 0.77803 0.85372 0.80417 1.01122 0.08557 0.07180 0.27715 1.17435 0.81401 0.75725 0.55347 0.92529 0.74911 0.95529 0.09282 0.19429 0.12566 1.17435 0.81401 0.75730 0.55316 0.92507 0.75193 0.95267 0.09243 0.19865 0.12151 1.17431 0.81394 0.77477 0.30669 0.80838 0.83743 0.97140 -0.05076 0.19490 -0.23637 0.50469 0.21659 0.50507 0.21728 0.51038 0.19439 0.51047 0.19454 0.50848 0.19106 0.50879 0.19246 0.50818 0.18932 0.50823 0.18933 1.0053 2.1613 0.2408 2.3958 -130.9149 -111.7386 -100.1564 8.3801 0.9761 -0.9727 -16.6449 2.5314 14.1136 8.3801 0.9761 -0.9727 -73.1683 -17.3083 0.2556 -91.7993 -40.8973 -2.3961 -67.2718 -0.5021 -1.6782 -2.1429 -6802.7022 -787.7163 -506.9480 -219.6373 -14.1367 -189.7713 -2.3067 -6.8745 -18.0025 -1236.6668 -1160.3207 -242.9934 -5.7026 -11.6137 -32.5249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.60789999999986 AuxInfo=1/0/N:13,14,10,11,12,8,15,9,1,7,5,6,3,4,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23ClSO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s9;s9;s1s8;s10;s11;s7s13s14;s8;s8;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540663 0.000000 5.045295 1.636596 0.000000 5.051356 1.636721 2.874856 0.000000 10.102126 6.833577 7.245596 7.685994 0.000000 10.107138 6.833254 7.684001 7.245906 2.281270 0.000000 9.485304 6.138138 6.796036 6.797258 1.288524 1.288563 0.000000 2.752836 1.962555 2.890979 2.891570 7.605574 7.607280 6.941117 0.000000 5.810726 1.905418 2.858682 2.859255 4.965789 4.965374 4.233393 3.063906 0.000000 6.460964 2.845838 3.109130 4.100223 4.178304 4.808340 3.786786 3.826656 1.404480 0.000000 6.467666 2.846481 4.099676 3.110232 4.808340 4.177482 3.786484 3.829160 1.404548 2.483420 0.000000 1.889696 2.815441 3.322347 3.320704 9.076043 9.076986 8.419320 1.517994 4.386546 5.147209 5.148367 0.000000 7.637779 4.161221 4.495472 5.230394 2.767803 3.650016 2.496785 5.043406 2.411327 1.411133 2.855919 6.447496 0.000000 7.643587 4.161632 5.229366 4.496785 3.649672 2.766958 2.496293 5.045401 2.411327 2.855851 1.411129 6.448495 2.482378 0.000000 8.130476 4.645886 5.356089 5.357362 2.382505 2.382486 1.492294 5.516607 2.741113 2.426704 2.426714 6.971999 1.412344 1.412298 0.000000 3.018403 2.478757 3.771229 2.996540 7.491627 7.210600 6.702241 1.100571 3.149827 4.107102 3.515175 2.203853 5.137573 4.678243 5.340014 0.000000 3.010948 2.478215 2.992827 3.771655 7.210943 7.497124 6.705164 1.100593 3.151715 3.513416 4.112461 2.203043 4.677684 5.142790 5.342677 1.828147 0.000000 6.292441 2.943531 2.638792 4.411485 4.862723 5.792738 4.686403 3.837024 2.175330 1.094989 3.462950 4.983392 2.193643 3.949726 3.434568 4.381554 3.356314 0.000000 6.304308 2.944473 4.411167 2.639762 5.792704 4.861745 4.686070 3.841225 2.175333 3.462907 1.095004 4.985311 3.949810 2.193765 3.434647 3.361714 4.388394 4.345965 0.000000 2.437395 3.039222 3.743319 2.960346 9.570141 9.351077 8.803487 2.190420 4.715387 5.683085 5.271006 1.098968 6.970118 6.638612 7.344659 2.538470 3.124938 5.639611 4.889176 0.000000 2.437160 3.031563 2.954864 3.730395 9.350034 9.568548 8.801941 2.189856 4.711349 5.268215 5.679162 1.099034 6.636564 6.967178 7.342462 3.125016 2.540152 4.886660 5.634759 1.814645 0.000000 8.335790 5.039218 5.113298 6.215549 2.419319 3.968749 2.689840 5.847821 3.420274 2.193766 3.948175 7.217017 1.092909 3.459076 2.171737 6.028449 5.332699 2.562395 5.042151 7.827721 7.305256 0.000000 8.345218 5.039821 6.214505 5.114717 3.967922 2.417899 2.688970 5.850921 3.420270 3.948076 2.193746 7.218662 3.459024 1.092882 2.171626 5.335065 6.035093 5.042032 2.562564 7.306781 7.824889 4.338827 0.000000 1.0147382 0.1737399 0.1685274 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5564 LenP2D= 17894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1521.51009451650 -1520.85947178507 0.650622731431 -1519.56057833199 1.298893453085 -1521.88491586608 -2.324337534089 -1522.10434817747 -0.219432311397 -1522.11185145570 -0.007503278229 -1522.12336237334 -0.011510917639 -1522.12410459949 -0.000742226152 -1522.12421413101 -0.000109531517 -1522.12442243105 -0.000208300044 -1522.12447021967 -0.000047788613 -1522.12447239546 -0.000002175793 -1522.12447315282 -0.000000757356 -1522.12444511951 0.000028033312 -1522.12444534668 -0.000000227179 -1522.12444526858 0.000000078100 -1522.12444536749 -0.000000098905 -1522.12444537225 -0.000000004765 -1522.12444537271 -0.000000000456 -1522.12444537302 -0.000000000309 -1522.12444537302 0.000000000000 -1522.12444537303 -0.000000000011 -1522.12444537 22 1.519019207985e+03 -6.002642538321e+03 1.755729840791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95508347e-01 8.50313624e-01 9.47395153e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012960218 0.033674841 0.002566953 -0.036187795 0.092044303 0.008228787 0.037600671 -0.095130103 0.149800257 0.039279876 -0.064624431 -0.164021684 -0.015991213 -0.000767744 0.047412235 -0.015839082 0.008090178 -0.046822015 -0.010186642 0.002310525 0.000230025 0.015602171 0.053061609 0.005758496 -0.050582733 0.017006238 0.000346464 0.003901534 -0.000482751 0.008492352 0.003743772 0.001167556 -0.008206143 -0.005744637 -0.037395728 -0.002847558 -0.000592425 -0.001908025 0.016335394 -0.000583942 0.001102525 -0.016409943 0.029397029 -0.007106382 -0.000661444 -0.001844152 0.003232155 -0.003722494 -0.001827753 0.002831268 0.004275990 0.004902621 -0.003373863 0.003480173 0.004932260 -0.002577910 -0.004130569 0.000173080 -0.001847992 -0.004419844 0.000516178 -0.002255072 0.004083227 -0.006785374 0.001402919 0.000870518 -0.006843660 0.001545882 -0.000639176 0.164021684 0.036337593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.20555970739 -1522.20558745690 -0.000027749513 -1522.20557918267 0.000008274227 -1522.20558957857 -0.000010395901 -1522.20558996472 -0.000000386151 -1522.20558997114 -0.000000006412 -1522.20558998284 -0.000000011707 -1522.20558998724 -0.000000004394 -1522.20558998735 -0.000000000115 -1522.20558998745 -0.000000000099 -1522.20558998745 -0.000000000001 -1522.20558999 11 1.516923512813e+03 -5.900431069811e+03 1.706442212854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -100.716094 -88.313827 -18.826977 -18.826962 -18.784770 -18.784763 -14.237571 -10.011603 -9.998465 -9.991079 -9.985658 -9.976012 -9.975983 -9.974829 -9.974798 -9.194507 -7.906234 -7.020677 -7.006642 -7.006115 -5.926042 -5.924240 -5.923240 -1.137290 -0.988136 -0.982531 -0.897778 -0.856798 -0.808969 -0.783090 -0.746471 -0.738172 -0.693592 -0.640058 -0.618783 -0.593033 -0.568576 -0.530322 -0.498734 -0.495260 -0.488865 -0.479462 -0.458893 -0.455797 -0.454914 -0.441945 -0.425408 -0.415086 -0.401308 -0.394337 -0.382969 -0.381139 -0.370403 -0.301527 -0.297645 -0.289605 -0.285442 -0.281971 -0.278454 -0.271435 -0.264653 -0.260798 -0.258371 -0.252880 -0.167189 -0.106362 -0.101954 -0.100201 -0.063235 -0.039812 -0.012500 -0.011620 0.028571 0.045028 0.052190 0.074646 0.079973 0.101400 0.112584 0.114770 0.128544 0.130711 0.153731 0.160321 0.181662 0.185074 0.187084 0.189186 0.218626 0.236224 0.240881 0.248690 0.263059 0.272933 0.274984 0.284431 0.292441 0.297056 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17.475444 2.502472 2.578167 2.819801 2.840377 1.582737 2.145374 1.905447 1.649685 2.347329 2.156907 2.479551 1.529123 1.831424 1.670830 2.034104 2.051396 1.715115 1.668753 1.120359 1.898580 1.396634 2.270362 1.193839 1.464448 2.324144 1.741947 1.301834 1.351378 1.866642 1.448960 1.394184 1.821346 1.818867 2.251763 2.385799 2.300516 2.189494 2.565033 2.304945 2.346257 2.226513 2.392179 3.074013 1.429814 2.267489 2.454581 2.687763 2.810903 2.655219 2.747197 1.894924 1.283755 1.072720 1.805750 1.319570 1.258259 1.742135 2.071896 2.003944 1.343043 1.325966 1.546623 1.626429 2.364167 1.398537 1.816015 1.509853 1.258625 1.218280 1.677416 1.554618 1.987370 1.808459 1.437690 1.285427 1.817346 1.593241 1.555853 2.382187 2.791852 1.543820 1.872019 1.895460 2.160866 1.963778 2.060968 1.682629 2.439567 2.461864 2.192583 2.695016 2.325166 2.790480 3.463659 2.657110 2.416014 2.536158 2.035859 2.736910 2.679305 2.655922 2.602658 2.776417 3.214183 2.714478 2.483322 2.690849 2.637998 2.488707 2.678164 2.378426 2.666592 2.939804 2.480998 2.726758 2.738392 2.792161 2.951650 3.169368 3.259156 3.037403 2.921218 3.128982 3.138037 2.666949 2.734043 2.584064 2.650963 2.826551 2.965227 3.986534 4.601086 3.192908 4.687963 4.832499 5.361178 13.863878 13.879617 13.826838 16.517905 16.525718 16.564420 29.754079 34.750740 57.408046 57.409791 57.408326 57.407095 57.383433 57.393578 57.396653 57.384139 80.066894 105.857116 105.854488 105.851681 105.838551 495.383145 561.709635 1.516923512813D+03 PT1351.300S 2017-06-11T17:23:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O O O N C C C C C C C C H H H H H H H H 0.019406 1.081481 -0.574893 -0.575052 -0.185949 -0.185955 0.034301 -0.541091 -0.127939 -0.210065 -0.214450 -0.593197 -0.341553 -0.341073 0.405294 0.278719 0.277655 0.295235 0.294983 0.300456 0.298752 0.302497 0.302438 0.00000 -18.78476 -14.23757 -10.01160 -9.99846 -9.99108 -9.98566 -9.97601 -9.97598 -9.97483 -9.97480 -9.19451 -7.90623 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0.83733 0.85070 0.86167 0.86318 0.87880 0.90145 0.94137 0.95403 0.99405 1.00794 1.00971 1.02283 1.05011 1.11970 1.15999 1.18789 1.23107 1.29506 1.33979 1.37190 1.39530 1.47840 1.52245 1.72041 5.04709 5.12341 5.14578 5.87595 5.87892 5.89498 7.35539 8.63439 22.21005 22.43501 22.47908 22.51293 22.56096 22.56970 22.64913 22.71272 31.31459 41.40202 41.41599 41.42280 41.52936 191.60024 217.50482 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 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 -100.71609 -88.31383 -18.82698 -18.82696 -18.78477 -18.78476 -14.23757 -10.01160 -9.99846 -9.99108 -9.98566 -9.97601 -9.97598 -9.97483 -9.97480 -9.19451 -7.90623 -7.02068 -7.00664 -7.00611 -5.92604 -5.92424 -5.92324 -1.13729 -0.98814 -0.98253 -0.89778 -0.85680 -0.80897 -0.78309 -0.74647 -0.73817 -0.69359 -0.64006 -0.61878 -0.59303 -0.56858 -0.53032 -0.49873 -0.49526 -0.48886 -0.47946 -0.45889 -0.45580 -0.45491 -0.44194 -0.42541 -0.41509 -0.40131 -0.39434 -0.38297 -0.38114 -0.37040 -0.30153 -0.29765 -0.28961 -0.28544 -0.28197 -0.27845 -0.27143 -0.26465 -0.26080 -0.25837 -0.25288 -0.16719 -0.10636 -0.10195 -0.10020 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-1.22034 0.84241 0.02604 0.34702 0.41552 -0.03555 -0.31319 0.52042 -0.40960 -0.35274 -0.29289 -0.02780 1.31308 -0.24966 0.82364 0.03005 0.15442 0.75831 0.13110 1.80161 1.59717 0.42873 -0.15351 -0.29360 -0.01153 1.78116 -1.85538 -1.32993 2.17968 0.51910 -0.15297 -2.54143 1.03882 -0.22154 -0.09685 -0.00086 -0.12867 -0.07961 0.01996 0.00721 0.01127 -0.10916 -0.01691 -0.07938 0.03259 -0.09369 0.14145 0.00406 -0.02594 0.01286 0.07079 -0.06318 -0.03771 0.01193 0.02342 0.00585 -0.02413 -0.00420 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22401 0.97423 1.01209 1.08718 0.92650 1.79763 1.78609 1.80325 0.22820 0.22894 0.22764 0.85244 0.70796 0.92592 0.89043 0.64006 0.97346 0.74104 1.22737 0.97780 1.00539 1.13187 0.62487 1.79738 1.79754 1.79644 0.20979 0.20959 0.20772 0.69792 0.70084 0.70801 0.54657 0.47897 0.25188 1.13288 0.85890 0.97922 1.02082 1.22207 1.13412 0.89948 0.49984 0.45154 0.33901 1.13288 0.85890 0.97924 1.02077 1.22143 1.18793 0.84621 0.49957 0.48278 0.30822 1.13277 0.85880 0.99334 0.93108 1.26343 1.04927 0.96979 0.39142 0.36847 0.23239 1.13277 0.85880 0.99334 0.93108 1.26424 1.03453 0.98371 0.39189 0.36055 0.23988 1.15967 0.83046 0.89563 0.64385 1.00178 0.96333 0.94325 0.18482 0.30309 0.04533 1.17443 0.81407 0.73383 0.72041 0.85642 0.78156 0.97575 0.06398 0.13859 0.23491 1.17449 0.81387 0.75114 0.59614 0.79885 0.81002 0.94672 -0.02061 0.22733 -0.03093 1.17439 0.81405 0.75510 0.55714 0.91233 0.75696 0.94434 0.00059 0.20181 0.10343 1.17439 0.81405 0.75508 0.55737 0.91251 0.75302 0.94806 0.00111 0.19392 0.11093 1.17440 0.81417 0.73021 0.77665 0.82856 0.76934 1.00486 0.07009 0.10317 0.26436 1.17439 0.81405 0.75811 0.56344 0.91809 0.74524 0.94596 0.09107 0.19849 0.11998 1.17439 0.81405 0.75813 0.56340 0.91797 0.74722 0.94414 0.09068 0.20344 0.11528 1.17444 0.81399 0.77291 0.36315 0.77535 0.82833 0.95776 -0.05633 0.20617 -0.23014 0.50336 0.21243 0.50329 0.21240 0.50413 0.19613 0.50412 0.19617 0.50523 0.19448 0.50517 0.19457 0.50393 0.19537 0.50393 0.19533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O O O N C C C C C C C C H H H H H H H H -0.029880 0.889024 -0.537867 -0.537923 -0.190757 -0.190795 0.028791 -0.493959 -0.067021 -0.220135 -0.220438 -0.535811 -0.328835 -0.328709 0.394366 0.284205 0.284305 0.299744 0.299708 0.300290 0.300262 0.300699 0.300737 0.00000 3.26021117e-01 8.93077693e-01 7.79172273e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8287 2.2700 0.1980 2.4246 -132.0400 -112.5568 -100.9262 7.7397 0.6010 -1.0781 -16.8657 2.6176 14.2481 7.7397 0.6010 -1.0781 -85.3398 -15.3182 -1.1777 -94.9154 -44.2091 -4.6212 -71.2293 0.4723 -2.0421 -2.3046 -7423.9770 -819.9497 -560.4842 -292.1163 -36.9493 -217.7994 -5.7440 -18.9077 -21.2471 -1335.4364 -1252.0429 -257.4890 -9.2573 -15.3406 -40.0881 0 -1522.20559 7.276E-9 1.04E-4 -12.539217,1.9460897,10.5931273,5.7543079,0.4468425,-0.8015222 C01 [X(C8H8Cl1N1O4S1)] 0.3260211 0.8930777 0.0779172 @ -0.000048943 -0.000039867 -0.000010874 -0.000238590 -0.000093630 -0.000046192 0.000013992 0.000063572 -0.000140123 -0.000026057 0.000053556 0.000167522 -0.000129846 0.000006203 0.000249778 -0.000134479 0.000049970 -0.000229636 0.000173181 -0.000052255 0.000002557 -0.000069375 0.000075250 0.000014499 0.000423145 -0.000153995 -0.000027082 -0.000210285 0.000084880 -0.000030361 -0.000210066 0.000070022 0.000044463 0.000173308 -0.000031562 0.000000469 0.000102368 -0.000018186 0.000112302 0.000095687 0.000003890 -0.000097296 0.000159368 -0.000049220 -0.000001363 0.000014916 0.000009606 0.000006637 0.000012196 0.000014632 -0.000013727 0.000036794 -0.000013476 -0.000016402 0.000032887 -0.000010206 0.000017482 -0.000038857 0.000021468 0.000001480 -0.000038352 0.000020877 -0.000010599 -0.000043377 -0.000005165 -0.000034653 -0.000049614 -0.000006365 0.000041119 241.60789999999986 AuxInfo=1/0/N:13,14,10,11,12,8,15,9,1,7,5,6,3,4,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23ClSO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s9;s9;s1s8;s10;s11;s7s13s14;s8;s8;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000080935 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.60789999999986 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,15,9,1,7,5,6,3,4,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23ClSO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s9;s9;s1s8;s10;s11;s7s13s14;s8;s8;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8108.inp" -scrdir="/scratch/" chk=000080935-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 000080935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000438 0.000122 0.032054 0.011680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.674632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.8597165784 182 416 182 64 64 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.60789999999986 AuxInfo=1/0/N:13,14,10,11,12,8,15,9,1,7,5,6,3,4,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23ClSO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s9;s9;s1s8;s10;s11;s7s13s14;s8;s8;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540663 0.000000 5.045295 1.636596 0.000000 5.051357 1.636722 2.874856 0.000000 10.102127 6.833578 7.245596 7.685995 0.000000 10.107139 6.833255 7.684002 7.245906 2.281270 0.000000 9.485304 6.138138 6.796036 6.797258 1.288524 1.288564 0.000000 2.752837 1.962555 2.890979 2.891571 7.605575 7.607281 6.941117 0.000000 5.810727 1.905419 2.858682 2.859255 4.965790 4.965374 4.233393 3.063907 0.000000 6.460964 2.845838 3.109130 4.100223 4.178305 4.808340 3.786786 3.826656 1.404479 0.000000 6.467666 2.846481 4.099675 3.110232 4.808340 4.177482 3.786483 3.829160 1.404548 2.483420 0.000000 1.889697 2.815440 3.322346 3.320704 9.076043 9.076986 8.419319 1.517994 4.386546 5.147209 5.148366 0.000000 7.637780 4.161221 4.495472 5.230394 2.767803 3.650016 2.496784 5.043406 2.411327 1.411133 2.855918 6.447495 0.000000 7.643587 4.161632 5.229366 4.496786 3.649672 2.766958 2.496292 5.045401 2.411328 2.855851 1.411130 6.448495 2.482378 0.000000 8.130476 4.645887 5.356090 5.357363 2.382505 2.382486 1.492293 5.516608 2.741114 2.426704 2.426715 6.971999 1.412344 1.412298 0.000000 3.018403 2.478757 3.771229 2.996540 7.491627 7.210600 6.702241 1.100571 3.149827 4.107102 3.515175 2.203854 5.137572 4.678243 5.340014 0.000000 3.010948 2.478215 2.992827 3.771655 7.210943 7.497125 6.705164 1.100593 3.151715 3.513416 4.112461 2.203042 4.677684 5.142790 5.342677 1.828147 0.000000 6.292442 2.943532 2.638792 4.411485 4.862723 5.792739 4.686402 3.837024 2.175330 1.094989 3.462950 4.983392 2.193643 3.949726 3.434568 4.381554 3.356314 0.000000 6.304308 2.944473 4.411167 2.639762 5.792704 4.861745 4.686069 3.841225 2.175333 3.462906 1.095004 4.985311 3.949809 2.193765 3.434648 3.361713 4.388394 4.345965 0.000000 2.437395 3.039221 3.743318 2.960346 9.570142 9.351077 8.803486 2.190420 4.715386 5.683084 5.271006 1.098968 6.970117 6.638612 7.344659 2.538470 3.124937 5.639610 4.889176 0.000000 2.437160 3.031563 2.954863 3.730395 9.350035 9.568549 8.801941 2.189856 4.711349 5.268215 5.679162 1.099033 6.636565 6.967178 7.342463 3.125017 2.540152 4.886660 5.634759 1.814644 0.000000 8.335791 5.039219 5.113298 6.215550 2.419320 3.968749 2.689839 5.847821 3.420274 2.193767 3.948175 7.217017 1.092909 3.459076 2.171737 6.028449 5.332700 2.562395 5.042152 7.827721 7.305256 0.000000 8.345218 5.039821 6.214504 5.114717 3.967923 2.417899 2.688970 5.850920 3.420270 3.948076 2.193746 7.218661 3.459024 1.092882 2.171626 5.335064 6.035093 5.042032 2.562564 7.306780 7.824889 4.338827 0.000000 C8H8ClNO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.60789999999986 AuxInfo=1/0/N:13,14,10,11,12,8,15,9,1,7,5,6,3,4,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23ClSO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s9;s9;s1s8;s10;s11;s7s13s14;s8;s8;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0147381 0.1737399 0.1685273 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= 6555 NPrTT= 32722 LenC2= 5564 LenP2D= 17894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1521.53117224025 -1521.52478966725 0.006382573000 -1513.25605921391 8.268730453337 -1521.58203046607 -8.325971252161 -1522.08882642870 -0.506795962629 -1522.16121714498 -0.072390716278 -1522.19905309410 -0.037835949121 -1522.20320238741 -0.004149293313 -1522.20489684563 -0.001694458216 -1522.20500219101 -0.000105345384 -1522.20554037365 -0.000538182635 -1522.20574282182 -0.000202448174 -1522.20577594701 -0.000033125194 -1522.20579315522 -0.000017208204 -1522.20555156584 0.000241589375 -1522.20555149138 0.000000074468 -1522.20555180421 -0.000000312834 -1522.20555189979 -0.000000095577 -1522.20555198561 -0.000000085828 -1522.20555199503 -0.000000009418 -1522.20555199601 -0.000000000981 -1522.20555199621 -0.000000000200 -1522.20555199632 -0.000000000105 -1522.20555199631 0.000000000012 -1522.20555200 24 1.516923827604e+03 -5.900431809038e+03 1.706442712860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740763. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 4.62D+02 1.30D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 6.54D+02 5.52D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.62D+00 1.79D-01. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.17D-03 6.31D-03. 62 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.34D-07 1.01D-04. 14 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 6.06D-11 1.49D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.60D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.477 -5.769 98.297 -0.144 -0.692 133.400 343.499 -21.919 195.365 -0.619 -3.620 405.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063.700S 2017-06-11T17:28:37.000+02:00 -100.71608 -88.31382 -18.82697 -18.82696 -18.78476 -18.78475 -14.23757 -10.01160 -9.99846 -9.99108 -9.98565 -9.97601 -9.97598 -9.97482 -9.97479 -9.19449 -7.90623 -7.02067 -7.00663 -7.00610 -5.92604 -5.92423 -5.92323 -1.13729 -0.98813 -0.98253 -0.89777 -0.85679 -0.80896 -0.78309 -0.74647 -0.73817 -0.69359 -0.64006 -0.61878 -0.59303 -0.56857 -0.53032 -0.49873 -0.49526 -0.48886 -0.47946 -0.45889 -0.45580 -0.45491 -0.44194 -0.42541 -0.41508 -0.40131 -0.39433 -0.38297 -0.38113 -0.37040 -0.30153 -0.29764 -0.28960 -0.28543 -0.28197 -0.27845 -0.27143 -0.26465 -0.26079 -0.25836 -0.25287 -0.16719 -0.10636 -0.10195 -0.10020 -0.06323 -0.03981 -0.01248 -0.01162 0.02858 0.04503 0.05220 0.07466 0.07998 0.10140 0.11259 0.11478 0.12857 0.13073 0.15374 0.16033 0.18169 0.18508 0.18709 0.18920 0.21865 0.23627 0.24092 0.24869 0.26308 0.27295 0.27500 0.28444 0.29248 0.29711 0.31814 0.32183 0.32720 0.33124 0.35487 0.36123 0.36333 0.37380 0.38181 0.41234 0.43344 0.43979 0.45042 0.48403 0.49948 0.51539 0.53818 0.55108 0.55824 0.56439 0.57088 0.60637 0.60714 0.63267 0.64732 0.64960 0.66408 0.68191 0.68228 0.70155 0.71840 0.72086 0.73701 0.75148 0.78220 0.79390 0.81058 0.83735 0.85070 0.86166 0.86319 0.87880 0.90146 0.94137 0.95402 0.99401 1.00798 1.00972 1.02284 1.05011 1.11971 1.15999 1.18792 1.23109 1.29509 1.33982 1.37191 1.39531 1.47841 1.52246 1.72041 5.04710 5.12342 5.14578 5.87595 5.87892 5.89498 7.35541 8.63441 22.21005 22.43502 22.47908 22.51294 22.56096 22.56971 22.64914 22.71272 31.31460 41.40203 41.41600 41.42280 41.52936 191.60025 217.50483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O O O N C C C C C C C C H H H H H H H H -0.029896 0.889019 -0.537877 -0.537963 -0.190774 -0.190812 0.028751 -0.493852 -0.067122 -0.220007 -0.220497 -0.535762 -0.328766 -0.328779 0.394505 0.284184 0.284266 0.299716 0.299712 0.300270 0.300252 0.300684 0.300748 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 Cl S O O O O N C C C C C C C C -0.029896 0.889019 -0.537877 -0.537963 -0.190774 -0.190812 0.028751 0.074598 -0.067122 0.079709 0.079215 0.064759 -0.028082 -0.028031 0.394505 0.00000 -3.91408187e-01 -8.69773476e-01 -1.68369927e-02 2.16476643e+02 -5.76889984e+00 9.82967983e+01 -1.43871263e-01 -6.91502486e-01 1.33399647e+02 -14.1953 -7.8556 -4.5363 -3.1205 -0.0027 -0.0026 -0.0022 30.5957 33.7340 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 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|A|A|A|A|A|A|A|A|A|A|A|A -10.3096 30.5866 33.6390 65.7861 77.1491 92.9459 111.1760 160.3443 193.3818 211.3613 213.9751 239.7588 276.6436 348.3756 357.0458 398.6424 410.8151 477.3280 491.5229 504.1664 571.0415 611.4625 661.0716 675.1949 688.6276 731.5290 780.0525 785.6531 796.8286 857.4987 872.9522 898.9875 978.8764 991.3444 993.2709 1000.8961 1042.8669 1062.4589 1084.4323 1094.4060 1104.6882 1169.1061 1213.9242 1216.8847 1264.2314 1279.4217 1289.2636 1372.0480 1388.2065 1409.7052 1423.2518 1449.3192 1467.8450 1579.0041 1606.6065 3060.0827 3076.9368 3149.1789 3156.6768 3157.4099 3170.3352 3186.8721 3188.7762 3.4539 15.1438 5.4643 5.3855 3.8362 9.5836 9.4396 8.3686 12.8107 7.2282 7.6581 4.6057 7.8000 6.5626 10.0543 10.1052 2.8787 4.5677 8.3910 7.3609 6.7712 7.0884 5.0627 7.4677 7.3949 4.3019 10.5510 1.1703 13.8939 1.2380 1.5440 2.9372 1.9394 1.8913 2.5339 1.3763 2.2836 4.4663 4.2259 1.0885 1.2569 1.2201 1.2106 7.1808 1.2001 1.2460 1.1805 5.3929 6.5196 1.1088 7.4292 2.1552 1.0940 6.1667 8.4338 1.0564 1.0555 1.1117 1.0907 1.0913 1.1126 1.0948 1.0960 0.0002 0.0083 0.0036 0.0137 0.0135 0.0488 0.0687 0.1268 0.2823 0.1903 0.2066 0.1560 0.3517 0.4693 0.7552 0.9462 0.2862 0.6132 1.1944 1.1024 1.3009 1.5615 1.3036 2.0058 2.0661 1.3563 3.7826 0.4256 5.1976 0.5363 0.6932 1.3986 1.0949 1.0951 1.4729 0.8124 1.4633 2.9704 2.9280 0.7682 0.9037 0.9825 1.0511 6.2650 1.1301 1.2017 1.1561 5.9815 7.4025 1.2983 8.8666 2.6673 1.3888 9.0588 12.8260 5.8284 5.8880 6.4957 6.4036 6.4100 6.5886 6.5510 6.5664 0.9264 0.7613 0.2945 0.2621 7.2720 8.5489 3.9371 11.1210 8.5132 7.2614 0.6788 0.1827 1.9607 0.4469 21.6985 56.0648 0.0040 12.2665 90.0033 0.6318 19.3408 0.0234 19.3147 41.0039 11.3042 9.2481 55.9046 1.9487 55.1564 1.4246 45.7891 53.0491 26.0013 1.5167 9.1120 0.0974 32.9532 27.1275 4.5182 10.0226 4.7096 8.4049 32.6231 218.0599 1.3101 0.1672 6.4260 34.5712 77.5855 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