Gaussian 09 GINC-KIMIK2072 CBGUSER 000261170 EM64L-G09RevD.01 8-Mar-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 147.56289999999996 0 1 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31888.inp" -scrdir="/scratch/" chk=000261170.chk nprocshared=4 mem=3GB #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 000261170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 14 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 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 (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 2 4 4 4 6 6 6 7 7 8 8 8 7 3 5 5 6 8 7 9 10 11 12 13 14 15 1.7954 1.4452 1.5706 1.3525 1.5127 1.502 1.5277 1.1124 1.1139 1.1089 1.1062 1.1001 1.102 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 6 2 4 4 4 7 7 9 1 1 1 6 6 11 4 4 4 13 13 14 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 8 8 4 7 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 119.3423 110.4565 116.4355 110.8464 127.9173 108.9652 112.8533 107.293 110.2335 110.1866 107.2469 107.6902 108.1172 108.1639 112.1472 112.3053 108.2646 114.4938 109.4232 109.2428 108.8856 108.0964 106.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 9 9 9 10 10 10 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 4 2 2 7 9 10 7 9 10 13 14 15 13 14 15 1 11 12 1 11 12 1 11 12 166.8229 164.5585 36.9961 61.1738 -61.6245 -179.5414 -168.2484 68.9534 -48.9636 56.8569 -65.6772 178.2274 -70.5138 166.9521 50.8567 171.8529 -69.3169 52.8719 -63.7906 55.0396 177.2284 54.3857 173.2159 -64.5952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2286 LenP2D= 7693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00295 0.00461 0.00605 0.02299 0.04109 0.04268 0.05273 0.05520 0.06278 0.07120 0.07222 0.09065 0.13126 0.14976 0.15601 0.15972 0.16200 0.16445 0.20679 0.22144 0.22445 0.23516 0.25356 0.26740 0.28971 0.29460 0.30836 0.32067 0.32267 0.32439 0.32880 0.33096 0.33451 0.33588 0.33972 0.38181 0.50081 0.56071 RFO step: Lambda=-3.13798417D-07. 1 2 0.00127853 0.00000095 0.00000133 0.00000106 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 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.56869 3.11243 3.39604 2.54610 2.81055 2.78302 2.89810 2.09336 2.09329 2.07226 2.07245 2.09538 2.09539 2.07955 1.84245 2.02962 2.16719 2.08637 2.05040 1.94452 1.90180 1.90145 1.91707 1.91778 1.87996 1.86158 1.86215 1.86146 1.97253 1.97288 1.92508 1.92347 1.92267 1.91681 1.88547 1.90753 1.90751 3.14121 3.13832 0.00039 0.00357 -2.11436 2.12216 -3.14151 1.02375 -1.02291 1.04066 -1.03818 -3.14009 -2.09716 2.10719 0.00528 -3.13992 -1.09909 1.10309 -1.03091 1.00992 -3.07108 1.03421 3.07504 -1.00597 -0.00004 0.00023 -0.00029 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00011 0.00003 -0.00005 0.00002 0.00007 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00008 0.00036 -0.00041 -0.00010 0.00000 -0.00025 0.00012 0.00002 0.00000 -0.00004 -0.00004 -0.00003 0.00018 -0.00003 -0.00004 -0.00008 -0.00016 0.00024 0.00019 0.00013 -0.00007 0.00018 -0.00013 0.00001 -0.00012 -0.00010 -0.00011 0.00015 -0.00005 0.00012 -0.00002 0.00018 -0.00010 0.00018 -0.00020 -0.00021 0.00014 -0.00051 0.00040 -0.00055 -0.00102 -0.00089 -0.00081 -0.00012 0.00001 0.00010 0.00021 0.00041 0.00018 -0.00077 -0.00057 -0.00080 -0.00006 -0.00029 -0.00025 -0.00017 -0.00039 -0.00036 -0.00038 -0.00061 -0.00057 -0.00011 0.00018 -0.00079 0.00007 -0.00012 0.00006 -0.00012 0.00000 0.00000 0.00009 0.00002 0.00009 -0.00009 0.00002 -0.00031 0.00002 -0.00003 0.00001 0.00029 -0.00011 0.00014 -0.00013 0.00016 -0.00013 0.00007 0.00005 0.00010 0.00010 -0.00002 -0.00016 -0.00005 -0.00023 0.00035 0.00003 -0.00001 -0.00002 -0.00012 0.00084 0.00032 -0.00003 -0.00065 -0.00088 -0.00098 -0.00032 -0.00055 -0.00065 -0.00128 -0.00134 -0.00143 -0.00164 -0.00170 -0.00179 -0.00009 0.00005 -0.00016 0.00012 0.00027 0.00005 0.00023 0.00038 0.00016 -0.00003 0.00054 -0.00120 -0.00003 -0.00012 -0.00018 0.00000 0.00002 0.00000 0.00005 -0.00002 0.00006 0.00008 -0.00001 -0.00034 -0.00006 -0.00019 0.00025 0.00049 0.00002 0.00007 0.00005 0.00003 -0.00012 -0.00005 -0.00004 -0.00001 0.00025 -0.00007 -0.00004 -0.00006 -0.00004 0.00025 0.00021 -0.00021 -0.00023 0.00002 0.00033 0.00072 -0.00058 -0.00168 -0.00177 -0.00178 -0.00044 -0.00054 -0.00055 -0.00107 -0.00094 -0.00125 -0.00241 -0.00228 -0.00259 -0.00016 -0.00024 -0.00042 -0.00004 -0.00012 -0.00030 -0.00015 -0.00023 -0.00041 3.56866 3.11297 3.39483 2.54607 2.81042 2.78284 2.89810 2.09338 2.09329 2.07231 2.07243 2.09544 2.09548 2.07954 1.84211 2.02956 2.16700 2.08662 2.05088 1.94454 1.90187 1.90150 1.91710 1.91766 1.87991 1.86154 1.86214 1.86171 1.97247 1.97284 1.92501 1.92343 1.92291 1.91701 1.88526 1.90730 1.90753 3.14155 3.13904 -0.00019 0.00189 -2.11614 2.12038 3.14124 1.02321 -1.02346 1.03959 -1.03912 -3.14134 -2.09957 2.10491 0.00269 -3.14008 -1.09933 1.10267 -1.03095 1.00980 -3.07138 1.03406 3.07481 -1.00638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000053 0.004430 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.154699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 4 4 4 6 6 6 7 7 8 8 8 7 3 5 5 6 8 7 9 10 11 12 13 14 15 1.8885 1.647 1.7971 1.3473 1.4873 1.4727 1.5336 1.1078 1.1077 1.0966 1.0967 1.1088 1.1088 1.1005 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 3 5 5 6 2 4 4 4 7 7 9 1 1 1 6 6 11 4 4 4 13 13 14 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 8 8 4 7 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 105.5648 116.2888 124.1707 119.5402 117.4791 111.413 108.965 108.9449 109.8399 109.8809 107.7136 106.6607 106.6935 106.6536 113.0178 113.038 110.2988 110.2069 110.1606 109.825 108.0294 109.2935 109.2925 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 9 9 9 10 10 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 4 2 2 7 9 10 7 9 10 13 14 15 13 14 15 1 11 12 1 11 12 1 11 179.9782 179.8123 0.0221 0.2045 -121.1441 121.591 180.005 58.6564 -58.6086 59.6252 -59.4833 -179.9138 -120.1586 120.7329 0.3025 -179.9043 -62.9733 63.2022 -59.0666 57.8644 -175.9601 59.2558 176.1868 -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 0 147.56289999999996 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 6.096432 0.000000 6.785353 1.445166 0.000000 4.049083 2.628043 3.874816 0.000000 4.540904 1.570583 2.603788 1.352470 0.000000 2.687753 3.876936 4.930029 1.512669 2.355285 0.000000 1.795364 4.378732 5.110101 2.474675 2.843794 1.527681 0.000000 5.141843 3.098447 4.524171 1.502045 2.427776 2.482222 3.807765 0.000000 2.911984 4.115536 5.081327 2.198304 2.695464 1.112374 2.178673 2.852044 0.000000 2.824171 4.719740 5.889841 2.128540 3.286068 1.113902 2.179224 2.607220 1.792456 0.000000 2.385600 4.052603 4.501577 2.829134 2.647769 2.200149 1.108877 4.256481 2.519246 3.116046 0.000000 2.384358 4.549660 5.276884 2.697371 3.145925 2.200043 1.106174 4.043363 3.116063 2.580721 1.795016 0.000000 5.506891 3.287786 4.635536 2.199190 2.774518 2.878993 4.309860 1.100078 2.815124 3.094928 4.630153 4.770031 0.000000 6.051119 2.907984 4.339966 2.138102 2.759336 3.425469 4.577338 1.102016 3.885724 3.568108 4.948933 4.625007 1.791481 0.000000 5.074774 4.159070 5.581258 2.136307 3.340630 2.646179 4.000711 1.102693 3.111065 2.284941 4.687891 4.157358 1.783168 1.765185 0.000000 2.9432170 0.5572594 0.4772713 -9.96310 -9.95798 -9.95527 -9.17772 -7.81645 -7.00327 -6.98964 -6.98931 -5.83876 -5.82965 -5.82911 -1.03100 -0.96855 -0.81547 -0.79271 -0.69572 -0.66640 -0.58630 -0.52307 -0.47199 -0.46690 -0.45818 -0.42769 -0.40557 -0.39699 -0.38179 -0.37456 -0.36223 -0.35369 -0.31496 -0.27949 -0.26388 -0.25887 -0.21555 -0.20568 -0.10955 -0.01631 0.00111 0.05335 0.06436 0.08638 0.10176 0.10514 0.12605 0.13605 0.14866 0.15424 0.18140 0.19676 0.20408 0.23183 0.23720 0.27254 0.28422 0.30379 0.31808 0.32970 0.36481 0.39298 0.41154 0.45367 0.47863 0.48986 0.52958 0.54878 0.56666 0.62448 0.64561 0.65218 0.66808 0.68431 0.70095 0.72409 0.72981 0.78622 0.84812 0.87690 0.89210 0.96290 1.00130 1.02544 1.04666 1.09282 1.13875 1.15408 1.16493 1.27222 1.40738 1.44482 4.97727 5.03411 5.18128 5.89508 5.89921 5.91137 7.13758 8.68207 22.47043 22.52841 22.58937 31.35260 31.47239 41.45976 191.34798 217.56441 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69743 -88.21057 -18.76301 -14.09879 -14.04632 -9.96310 -9.95798 -9.95527 -9.17772 -7.81645 -7.00327 -6.98964 -6.98931 -5.83876 -5.82965 -5.82911 -1.03100 -0.96855 -0.81547 -0.79271 -0.69572 -0.66640 -0.58630 -0.52307 -0.47199 -0.46690 -0.45818 -0.42769 -0.40557 -0.39699 -0.38179 -0.37456 -0.36223 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22406 0.97369 1.01219 1.08093 0.92387 1.78380 1.80273 1.80201 0.22876 0.22754 0.22760 0.68356 0.92066 0.91167 0.55886 0.97245 0.94599 0.74111 1.22727 0.97764 1.00822 1.13750 0.80893 1.79417 1.80157 1.80113 0.21042 0.20907 0.20946 0.66294 0.75334 0.74899 0.16891 0.28411 0.61404 1.13260 0.85902 0.96997 1.01436 1.09876 1.13520 1.14560 0.40551 0.35454 0.46307 1.15954 0.83073 0.85542 0.74428 0.90263 0.90439 1.15066 0.06824 0.05822 0.36870 1.15965 0.83049 0.86345 0.87827 0.97132 1.09882 0.88217 0.04821 0.36366 0.36538 1.17440 0.81414 0.74069 0.60532 0.76920 0.90576 0.93502 0.06961 0.07222 0.17945 1.17435 0.81413 0.73118 0.77760 0.74439 0.92501 0.96295 0.05926 0.16282 0.25569 1.17426 0.81435 0.73523 0.70267 0.95839 0.77890 0.95349 0.22103 0.09653 0.21642 0.50770 0.24612 0.50805 0.26360 0.50312 0.19134 0.50704 0.22315 0.50892 0.24355 0.51051 0.23981 0.51026 0.24650 1.3064 4.9591 -0.4790 5.1507 -79.1016 -60.0481 -60.6555 -4.8344 1.4538 2.1492 -12.4999 6.5536 5.9463 -4.8344 1.4538 2.1492 -25.6507 23.2004 -9.2467 -1.6855 38.3403 -11.7190 -11.0966 1.8454 -6.2447 -3.0505 -2306.9586 -496.1458 -96.0458 60.1547 61.4896 92.4642 5.7416 30.6296 12.3609 -475.6583 -357.7802 -101.6836 12.4418 15.4195 32.4785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.56289999999996 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 6.322652 0.000000 6.912036 1.647029 0.000000 4.129704 2.698039 3.990384 0.000000 4.526329 1.797105 2.744217 1.347340 0.000000 2.752991 4.075638 5.144983 1.487278 2.408802 0.000000 1.888472 4.444374 5.051191 2.495876 2.653030 1.533606 0.000000 5.309139 3.027158 4.615418 1.472709 2.492616 2.557475 3.876832 0.000000 2.903143 4.687460 5.818824 2.123675 3.136721 1.107758 2.175371 2.822241 0.000000 2.905589 4.690996 5.823043 2.123390 3.139160 1.107722 2.175869 2.821568 1.789101 0.000000 2.441018 4.329280 4.740081 2.818281 2.655641 2.206727 1.096593 4.219317 2.540378 3.110184 0.000000 2.440521 4.336884 4.749159 2.820389 2.662019 2.207052 1.096695 4.220993 3.110001 2.539961 1.799911 0.000000 5.982415 2.934437 4.522924 2.127552 2.824413 3.288296 4.498725 1.108830 3.317893 3.771394 4.596847 4.938457 0.000000 5.986924 2.931480 4.519997 2.126973 2.822812 3.291334 4.500172 1.108834 3.775005 3.323372 4.935633 4.599809 1.794462 0.000000 5.195094 4.121217 5.689786 2.116400 3.375841 2.592156 4.097626 1.100451 2.593696 2.589038 4.572448 4.571090 1.801897 1.801889 0.000000 2.8174317 0.5331936 0.4522518 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= 105 105 105 105 105 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2268 LenP2D= 7599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 105 105 105 105 105 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1160.37115604765 -1160.38961039869 -0.018454351043 -1159.95477796106 0.434832437627 -1160.22407779119 -0.269299830125 -1160.61043474687 -0.386356955678 -1160.63043324583 -0.019998498961 -1160.63920850318 -0.008775257347 -1160.64074268988 -0.001534186702 -1160.64084734749 -0.000104657613 -1160.64084865299 -0.000001305495 -1160.64084959180 -0.000000938815 -1160.64082917822 0.000020413582 -1160.64082914522 0.000000032995 -1160.64082776595 0.000001379273 -1160.64082924124 -0.000001475287 -1160.64082930028 -0.000000059040 -1160.64082930042 -0.000000000143 -1160.64082930044 -0.000000000015 -1160.64082930044 0.000000000000 -1160.64082930 19 1.157917660872e+03 -3.777858748974e+03 9.435274512907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.13982317e-01 1.95107834e+00 -1.88459758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 7 7 6 6 6 1 1 1 1 1 1 1 0.032977852 -0.006620455 0.007154864 0.002831657 0.207633489 -0.039256992 -0.089471543 -0.179940510 0.037274551 0.014066197 0.023605889 0.029931536 0.078103993 -0.046499454 -0.003223390 -0.000443082 0.001186886 -0.011153249 -0.027538041 -0.005889010 -0.007249337 -0.000617254 0.008706260 -0.019869766 -0.004789233 -0.000284793 -0.002023701 -0.004312851 -0.004678203 -0.000579063 0.001912593 0.006882240 -0.001564213 -0.000049089 0.003149061 0.003740040 -0.000868060 -0.005006220 0.006564872 -0.002655955 -0.000334600 0.000407840 0.000852817 -0.001910580 -0.000153991 0.207633489 0.046953602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.70781342300 -1160.70786845895 -0.000055035955 -1160.70757009633 0.000298362623 -1160.70783730755 -0.000267211217 -1160.70787259760 -0.000035290055 -1160.70787397416 -0.000001376556 -1160.70791294464 -0.000038970479 -1160.70791303741 -0.000000092774 -1160.70791223660 0.000000800811 -1160.70791302749 -0.000000790885 -1160.70791305089 -0.000000023404 -1160.70791305143 -0.000000000545 -1160.70791305157 -0.000000000133 -1160.70791305158 -0.000000000012 -1160.70791305156 0.000000000014 -1160.70791305 15 1.157009111722e+03 -3.744865726640e+03 9.278572682030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O 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 -100.701967 -88.175198 -18.746903 -14.111614 -14.072503 -9.981975 -9.974410 -9.973925 -9.180606 -7.772556 -7.006456 -6.992754 -6.992419 -5.795051 -5.789843 -5.784932 -0.978026 -0.888794 -0.796392 -0.766978 -0.718272 -0.650932 -0.605438 -0.535424 -0.489307 -0.481729 -0.461688 -0.434321 -0.407014 -0.388756 -0.373911 -0.366584 -0.348929 -0.341700 -0.295108 -0.277034 -0.266739 -0.265647 -0.212797 -0.178029 -0.119097 -0.048332 -0.034011 -0.012188 0.051930 0.059624 0.074440 0.100626 0.102523 0.109735 0.129807 0.159459 0.159942 0.186052 0.192798 0.211817 0.227063 0.253788 0.273458 0.304740 0.325617 0.336644 0.363535 0.386446 0.425866 0.462967 0.467194 0.494057 0.545638 0.546347 0.567150 0.591754 0.656281 0.667383 0.675764 0.701045 0.703348 0.727671 0.755110 0.794022 0.845800 0.865496 0.907641 0.972525 1.001931 1.024870 1.043677 1.057082 1.089529 1.117582 1.165914 1.207705 1.385874 1.421391 5.021700 5.066573 5.128220 5.889974 5.896719 5.912927 7.150606 8.674551 22.448293 22.492054 22.567773 31.308443 31.442390 41.410615 191.350984 217.550322 137.017119 121.096845 29.120586 22.047794 22.048325 15.958220 15.957561 15.957089 21.398384 18.397517 20.479697 20.497449 20.497958 17.458644 17.466528 17.474805 2.029889 2.677996 2.123756 2.156527 1.922171 2.370271 1.975228 1.858497 1.508389 1.015956 1.796162 1.039655 1.528682 1.313374 1.182140 2.016025 1.533172 2.352072 1.852481 2.188281 2.320229 2.312859 2.280225 2.275999 2.330887 2.494132 3.008409 2.423019 1.378968 1.604328 1.180282 0.994056 1.596060 1.420009 1.335718 1.489926 1.445547 1.001736 1.611988 2.193040 1.288012 1.126509 1.846673 2.368752 1.187012 2.148295 2.259198 2.559912 2.741063 2.574595 2.422627 2.222094 2.253673 2.742636 2.857786 2.304126 2.789192 2.936968 2.727268 3.137617 2.610924 2.692835 2.571430 2.751749 2.975086 2.911671 3.055431 2.747043 2.495887 2.731556 3.379974 2.492951 2.681900 2.819415 3.808735 3.049036 4.671759 3.641911 13.823946 13.846507 13.895762 16.519837 16.525304 16.569512 29.598916 34.770686 57.402842 57.399916 57.380881 80.102902 80.044957 105.859469 494.958369 561.744332 1.157009111722D+03 PT586.900S Thu Mar 8 22:43:31 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N C C C H H H H H H H -0.024183 0.841167 -0.578620 -0.042817 -0.461411 -0.265797 -0.607391 -0.651269 0.246177 0.228354 0.305536 0.269807 0.247532 0.249676 0.243240 0.00000 -9.98197 -9.97441 -9.97393 -9.18061 -7.77256 -7.00646 -6.99275 -6.99242 -5.79505 -5.78984 -5.78493 -0.97803 -0.88879 -0.79639 -0.76698 -0.71827 -0.65093 -0.60544 -0.53542 -0.48931 -0.48173 -0.46169 -0.43432 -0.40701 -0.38876 -0.37391 -0.36658 -0.34893 -0.34170 -0.29511 -0.27703 -0.26674 -0.26565 -0.21280 -0.17803 -0.11910 -0.04833 -0.03401 -0.01219 0.05193 0.05962 0.07444 0.10063 0.10252 0.10974 0.12981 0.15946 0.15994 0.18605 0.19280 0.21182 0.22706 0.25379 0.27346 0.30474 0.32562 0.33664 0.36354 0.38645 0.42587 0.46297 0.46719 0.49406 0.54564 0.54635 0.56715 0.59175 0.65628 0.66738 0.67576 0.70104 0.70335 0.72767 0.75511 0.79402 0.84580 0.86550 0.90764 0.97252 1.00193 1.02487 1.04368 1.05708 1.08953 1.11758 1.16591 1.20770 1.38587 1.42139 5.02170 5.06657 5.12822 5.88997 5.89672 5.91293 7.15061 8.67455 22.44829 22.49205 22.56777 31.30844 31.44239 41.41061 191.35098 217.55032 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 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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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97409 1.01207 1.08245 0.93048 1.78177 1.80242 1.80315 0.22938 0.22777 0.22775 0.65172 0.91422 0.92347 0.56993 0.98363 0.98187 0.74121 1.22711 0.97995 1.00666 1.14995 0.77648 1.78910 1.79666 1.80423 0.21203 0.20940 0.21013 0.58327 0.69368 0.76876 0.30260 0.34300 0.78706 1.13290 0.85893 0.98317 1.02641 1.11094 0.93782 1.18867 0.47251 0.35580 0.50647 1.15928 0.83110 0.84026 0.65033 0.94118 0.93706 1.14791 0.05748 0.07376 0.38121 1.16034 0.82983 0.91094 0.98927 0.88357 0.99991 0.84075 0.12513 0.28045 0.33728 1.17436 0.81426 0.74180 0.59367 0.75361 0.90366 0.96992 0.05368 0.08723 0.17722 1.17444 0.81409 0.73565 0.77848 0.69259 0.89648 0.99976 0.07523 0.10781 0.29505 1.17424 0.81444 0.73694 0.70390 0.95689 0.77765 0.96155 0.20270 0.08522 0.21494 0.50863 0.23853 0.50866 0.23853 0.50741 0.19963 0.50743 0.19992 0.50400 0.23346 0.50400 0.23347 0.51004 0.24285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N C C C H H H H H H H -0.064038 0.618713 -0.573612 -0.019569 -0.357480 -0.269412 -0.569579 -0.628468 0.252845 0.252805 0.292960 0.292646 0.262549 0.262529 0.247112 0.00000 1.09104861e+00 2.43888539e+00 2.27689208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7732 6.1990 0.5787 6.8157 -82.8839 -59.3786 -60.5667 -6.4385 -0.4619 0.0017 -15.2742 8.2312 7.0430 -6.4385 -0.4619 0.0017 -16.0809 25.0420 6.9333 -0.7664 44.7528 7.1201 -9.6999 1.9669 4.0938 0.5597 -2439.7169 -526.8763 -86.4258 71.6506 24.5118 113.4775 -24.4377 26.6089 -23.8455 -502.6845 -377.5608 -102.3371 -13.9286 8.2535 41.0705 0 -1160.7079131 3.936E-9 9.093E-5 -11.3559654,6.1196687,5.2362967,-4.7868866,-0.3434261,0.0012414 C01 [X(C3H7Cl1N2O1S1)] 1.0910486 2.4388854 0.2276892 @ -0.000040325 0.000002393 0.000015883 0.000352884 0.000189773 0.000015853 -0.000071224 -0.000221320 -0.000005523 0.000060913 -0.000023974 0.000033838 -0.000313616 0.000100892 0.000021097 -0.000065532 -0.000008613 -0.000008233 0.000117707 0.000002949 -0.000056805 0.000025348 -0.000065613 -0.000092469 0.000006720 0.000012781 0.000000199 0.000012692 -0.000016006 -0.000002421 -0.000012981 -0.000014704 0.000012800 -0.000044075 0.000003399 0.000022935 -0.000018767 -0.000001305 0.000020815 -0.000001420 0.000032211 0.000011434 -0.000008324 0.000007136 0.000010596 147.56289999999996 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000261170 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H7ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.56289999999996 0 1 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17589.inp" -scrdir="/scratch/" chk=000261170-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 14 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 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 (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| 0.000262 0.000075 0.010519 0.003912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.912447e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.2914570271 110 244 110 40 40 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.56289999999996 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 6.322652 0.000000 6.912037 1.647029 0.000000 4.129704 2.698039 3.990383 0.000000 4.526328 1.797105 2.744218 1.347339 0.000000 2.752991 4.075638 5.144982 1.487278 2.408801 0.000000 1.888471 4.444375 5.051192 2.495876 2.653030 1.533606 0.000000 5.309139 3.027158 4.615418 1.472709 2.492616 2.557475 3.876832 0.000000 2.903143 4.687460 5.818824 2.123676 3.136720 1.107758 2.175371 2.822241 0.000000 2.905589 4.690996 5.823043 2.123390 3.139160 1.107722 2.175869 2.821569 1.789102 0.000000 2.441019 4.329280 4.740081 2.818281 2.655641 2.206727 1.096593 4.219318 2.540378 3.110185 0.000000 2.440520 4.336884 4.749159 2.820389 2.662019 2.207052 1.096694 4.220993 3.110000 2.539960 1.799910 0.000000 5.982415 2.934438 4.522924 2.127552 2.824413 3.288295 4.498725 1.108830 3.317892 3.771394 4.596847 4.938457 0.000000 5.986924 2.931480 4.519996 2.126973 2.822812 3.291334 4.500172 1.108834 3.775005 3.323372 4.935633 4.599809 1.794463 0.000000 5.195094 4.121217 5.689785 2.116399 3.375840 2.592155 4.097626 1.100451 2.593696 2.589038 4.572448 4.571089 1.801897 1.801889 0.000000 C3H7ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.56289999999996 AuxInfo=1/0/N:8,7,6,1,5,4,3,2/CRV:5.2,7.1/rA:15ClSO1NN2CCCHHHHHHH/rB:;s2;;s2s4;s4;s1s6;s4;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 2.8174325 0.5331935 0.4522518 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= 2485 NPrTT= 11815 LenC2= 2268 LenP2D= 7599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 105 105 105 105 105 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1160.40799596883 -1160.37474387854 0.033252090287 -1160.19372700777 0.181016870769 -1159.18464147133 1.009085536441 -1159.18464739412 -0.000005922787 -1159.62857510511 -0.443927710995 -1159.63828375497 -0.009708649860 -1155.12012317332 4.518160581653 -1160.08832775309 -4.968204579766 -1160.63475988624 -0.546432133151 -1160.65706843711 -0.022308550873 -1160.68692354223 -0.029855105115 -1160.70232814097 -0.015404598745 -1160.70766644256 -0.005338301586 -1160.70785175934 -0.000185316786 -1160.70785646495 -0.000004705605 -1160.70785664294 -0.000000177994 -1160.70785670091 -0.000000057971 -1160.70785670365 -0.000000002740 -1160.70785670399 -0.000000000332 -1160.70785670403 -0.000000000038 -1160.70785670 21 1.157009244485e+03 -3.744866025171e+03 9.278574669554e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19627137. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19607830. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.83D-15 2.08D-09 XBig12= 1.39D+03 3.51D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.83D-15 2.08D-09 XBig12= 2.02D+03 1.45D+01. 45 vectors produced by pass 2 Test12= 5.83D-15 2.08D-09 XBig12= 7.97D+00 5.21D-01. 45 vectors produced by pass 3 Test12= 5.83D-15 2.08D-09 XBig12= 8.54D-03 1.80D-02. 33 vectors produced by pass 4 Test12= 5.83D-15 2.08D-09 XBig12= 4.70D-06 3.33D-04. 7 vectors produced by pass 5 Test12= 5.83D-15 2.08D-09 XBig12= 2.87D-10 2.48D-06. 2 vectors produced by pass 6 Test12= 5.83D-15 2.08D-09 XBig12= 2.52D-14 4.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.442 -25.699 86.071 -0.002 -0.011 42.710 472.838 -212.629 256.965 -0.275 0.147 64.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT264.300S Thu Mar 8 22:44:44 2018 -100.70196 -88.17520 -18.74690 -14.11161 -14.07250 -9.98197 -9.97441 -9.97393 -9.18060 -7.77256 -7.00645 -6.99274 -6.99241 -5.79506 -5.78985 -5.78494 -0.97803 -0.88879 -0.79639 -0.76698 -0.71827 -0.65093 -0.60544 -0.53542 -0.48931 -0.48173 -0.46168 -0.43432 -0.40701 -0.38875 -0.37391 -0.36658 -0.34893 -0.34170 -0.29511 -0.27703 -0.26673 -0.26564 -0.21279 -0.17803 -0.11910 -0.04833 -0.03401 -0.01218 0.05193 0.05962 0.07444 0.10062 0.10252 0.10974 0.12981 0.15947 0.15994 0.18604 0.19280 0.21182 0.22705 0.25379 0.27346 0.30475 0.32561 0.33666 0.36354 0.38646 0.42588 0.46299 0.46721 0.49405 0.54566 0.54633 0.56715 0.59175 0.65629 0.66734 0.67575 0.70105 0.70334 0.72767 0.75509 0.79401 0.84580 0.86549 0.90765 0.97253 1.00193 1.02487 1.04368 1.05709 1.08953 1.11758 1.16591 1.20771 1.38590 1.42140 5.02173 5.06660 5.12824 5.88998 5.89669 5.91293 7.15061 8.67455 22.44830 22.49206 22.56778 31.30844 31.44239 41.41062 191.35098 217.55033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N C C C H H H H H H H -0.064066 0.618749 -0.573619 -0.019563 -0.357495 -0.269408 -0.569507 -0.628510 0.252838 0.252788 0.292946 0.292631 0.262554 0.262538 0.247124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S O N N C C C -0.064066 0.618749 -0.573619 -0.019563 -0.357495 0.236218 0.016070 0.143706 0.00000 -7.17205682e-01 2.58384813e+00 9.04411038e-05 1.36442138e+02 -2.56993057e+01 8.60710260e+01 -2.09946083e-03 -1.05125605e-02 4.27100007e+01 -20.4693 -7.4472 -3.7628 -0.0004 0.0032 0.0035 45.0351 66.7937 85.2329 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 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 44.4259 66.7680 85.2229 100.0726 158.1415 193.1234 198.3133 234.4078 289.6498 326.1775 410.4742 448.2948 669.4454 702.4101 788.9907 856.7471 865.8567 1005.6295 1017.8601 1085.5742 1092.0275 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