Gaussian 09 GINC-KIMIK2031 CBGUSER 000164977 EM64L-G09RevD.01 11-Sep-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 197.5983999999999 0 1 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10868.inp" -scrdir="/scratch/" chk=000164977.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 000164977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 8 15 7 9 8 10 13 14 11 16 12 17 12 18 1.7231 1.4475 1.4469 1.7402 1.7414 1.5071 1.0294 1.3929 1.3807 1.4991 1.3863 1.0941 1.0939 1.3938 1.0837 1.3996 1.0862 1.4049 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 8 2 2 7 6 6 8 5 5 5 7 7 13 6 6 11 7 7 12 9 9 12 1 1 10 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 8 15 15 7 9 9 8 10 10 7 13 14 13 14 14 11 16 16 12 17 17 12 18 18 10 11 11 123.2431 109.7774 107.434 109.6191 108.6327 94.1907 110.1702 114.6368 111.7253 111.4095 125.0331 123.5571 114.6394 119.0724 126.2862 107.5917 108.8259 108.7773 110.57 110.5661 110.4298 117.1547 121.9176 120.9272 118.8393 120.1695 120.9908 120.5585 119.0151 120.4262 119.6233 119.5634 120.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 15 15 15 2 2 9 9 2 2 7 7 6 6 6 10 10 10 6 6 8 8 6 6 16 16 7 7 17 17 9 9 18 18 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 15 8 15 8 15 7 9 7 9 7 9 7 13 14 7 13 14 8 10 8 10 11 16 11 16 5 13 14 5 13 14 12 17 12 17 12 18 12 18 1 11 1 11 1 10 1 10 -97.1747 135.7906 124.5257 -2.5091 13.0431 -113.9917 104.4205 -75.7823 -120.161 59.6362 -7.8277 171.9695 -14.4055 -134.2414 105.3985 114.2346 -5.6013 -125.9614 0.1841 -179.3371 -179.6166 0.8622 179.6956 -0.0511 -0.531 179.7223 9.1626 127.8848 -109.4987 -171.3567 -52.6344 69.9821 -0.6278 179.5764 179.9122 0.1163 -0.0068 -179.8658 179.7425 -0.1165 -179.8457 0.1236 -0.0516 179.9177 -179.8293 0.2014 0.0276 -179.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3919 LenP2D= 13333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00729 0.01220 0.01666 0.01838 0.02062 0.02107 0.02165 0.02191 0.02255 0.02347 0.04113 0.06697 0.07067 0.07924 0.09067 0.09493 0.10007 0.11159 0.11305 0.14437 0.15961 0.15976 0.16009 0.19819 0.22110 0.23097 0.23903 0.24595 0.25075 0.25385 0.31349 0.32061 0.34079 0.34376 0.34865 0.35139 0.35378 0.35575 0.40625 0.42782 0.42926 0.45597 0.46402 0.47050 0.48309 0.49190 0.89272 RFO step: Lambda=-2.30264187D-08. 1 2 0.00080684 0.00000070 0.00000311 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.43235 3.05538 3.08227 3.58303 3.54609 2.81326 1.95416 2.64867 2.64802 2.88269 2.66546 2.09980 2.08957 2.67093 2.06703 2.66447 2.06777 2.67028 2.06568 2.06497 1.93115 1.97079 1.95936 1.93254 1.53637 1.90720 1.87645 2.00851 1.93636 2.17591 2.17019 2.02626 2.06583 2.19107 1.86982 1.98110 1.88618 1.91240 1.92042 1.89352 2.04794 2.12636 2.10883 2.06142 2.11425 2.10749 2.07591 2.10714 2.10013 2.06875 2.06934 2.14508 -2.44935 1.64283 1.48492 -0.70609 -0.46331 -2.65432 2.22677 -0.95453 -1.69532 1.40657 0.27859 -2.90271 0.51702 -1.59639 2.58576 2.62954 0.51613 -1.58490 -0.02952 3.10400 -3.13157 0.00196 -3.10048 0.05207 -0.00380 -3.13443 -0.32311 1.83318 -2.36952 2.82721 -1.29969 0.78080 -0.00179 3.13251 3.13090 -0.01798 0.00545 -3.13279 3.13619 -0.00204 3.13890 0.00381 0.00457 -3.13053 -3.14082 -0.00573 -0.00257 3.13252 0.00000 -0.00002 0.00005 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00009 -0.00016 -0.00005 -0.00024 -0.00008 -0.00001 0.00000 -0.00007 0.00000 0.00006 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00012 0.00002 0.00011 0.00024 0.00006 -0.00035 -0.00006 0.00043 0.00029 0.00003 -0.00004 0.00001 -0.00017 0.00004 0.00013 -0.00034 0.00026 0.00004 -0.00011 0.00018 -0.00002 -0.00002 0.00002 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00141 -0.00201 -0.00148 -0.00208 -0.00143 -0.00203 0.00072 0.00060 0.00071 0.00059 0.00083 0.00071 0.00159 0.00180 0.00164 0.00230 0.00251 0.00235 -0.00011 -0.00016 0.00002 -0.00003 0.00012 0.00016 -0.00001 0.00002 -0.00095 -0.00091 -0.00090 -0.00089 -0.00086 -0.00085 0.00006 -0.00004 0.00000 -0.00009 0.00004 0.00000 0.00000 -0.00003 -0.00009 -0.00004 0.00000 0.00006 0.00004 -0.00001 0.00007 0.00002 -0.00002 -0.00001 0.00002 -0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00011 0.00003 0.00000 0.00003 -0.00002 0.00014 0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00002 0.00008 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00005 0.00000 -0.00014 -0.00001 -0.00016 -0.00011 -0.00006 -0.00015 -0.00010 -0.00010 -0.00005 0.00011 0.00001 0.00004 0.00031 0.00021 0.00024 0.00020 0.00013 0.00015 0.00008 -0.00006 -0.00012 0.00000 -0.00006 -0.00020 -0.00014 -0.00014 -0.00012 -0.00007 -0.00007 -0.00005 0.00006 -0.00013 -0.00002 -0.00010 -0.00004 -0.00004 0.00002 0.00020 -0.00006 0.00009 -0.00017 -0.00012 0.00014 -0.00018 0.00007 0.00003 -0.00003 0.00011 -0.00022 -0.00010 -0.00025 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00002 0.00000 0.00027 0.00007 -0.00032 -0.00009 0.00056 0.00035 0.00002 -0.00006 0.00004 -0.00020 0.00001 0.00019 -0.00036 0.00027 0.00003 -0.00003 0.00014 -0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00132 -0.00206 -0.00148 -0.00222 -0.00145 -0.00219 0.00061 0.00055 0.00057 0.00050 0.00073 0.00066 0.00170 0.00182 0.00168 0.00260 0.00273 0.00259 0.00010 -0.00002 0.00017 0.00005 0.00006 0.00004 -0.00002 -0.00004 -0.00114 -0.00105 -0.00104 -0.00101 -0.00092 -0.00091 0.00001 0.00002 -0.00013 -0.00011 -0.00007 -0.00003 -0.00005 -0.00001 0.00011 -0.00010 0.00009 -0.00011 -0.00007 0.00013 -0.00011 0.00009 3.43238 3.05535 3.08238 3.58281 3.54599 2.81302 1.95409 2.64868 2.64801 2.88267 2.66544 2.09986 2.08958 2.67095 2.06703 2.66447 2.06776 2.67028 2.06567 2.06490 1.93117 1.97078 1.95963 1.93261 1.53604 1.90711 1.87701 2.00886 1.93638 2.17585 2.17022 2.02605 2.06584 2.19126 1.86945 1.98137 1.88622 1.91237 1.92056 1.89348 2.04789 2.12638 2.10886 2.06138 2.11426 2.10753 2.07591 2.10713 2.10014 2.06874 2.06932 2.14511 -2.45066 1.64077 1.48344 -0.70831 -0.46476 -2.65651 2.22738 -0.95398 -1.69476 1.40707 0.27932 -2.90204 0.51871 -1.59458 2.58744 2.63215 0.51886 -1.58231 -0.02943 3.10398 -3.13140 0.00200 -3.10042 0.05211 -0.00382 -3.13447 -0.32425 1.83213 -2.37056 2.82620 -1.30061 0.77989 -0.00178 3.13253 3.13077 -0.01809 0.00538 -3.13282 3.13615 -0.00205 3.13901 0.00371 0.00466 -3.13064 -3.14090 -0.00560 -0.00268 3.13262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005654 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561859e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 8 15 7 9 8 10 13 14 11 16 12 17 12 18 1.8163 1.6168 1.6311 1.8961 1.8765 1.4887 1.0341 1.4016 1.4013 1.5255 1.4105 1.1112 1.1058 1.4134 1.0938 1.41 1.0942 1.413 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 8 2 2 7 6 6 8 5 5 5 7 7 13 6 6 11 7 7 12 9 9 12 1 1 10 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 8 15 15 7 9 9 8 10 10 7 13 14 13 14 14 11 16 16 12 17 17 12 18 18 10 11 11 118.3143 110.6467 112.9177 112.263 110.7262 88.0275 109.2748 107.5124 115.0791 110.945 124.6704 124.3426 116.0959 118.3632 125.539 107.1327 113.5088 108.0704 109.5724 110.0317 108.491 117.3382 121.8315 120.8273 118.1107 121.1375 120.7505 118.9407 120.7304 120.3286 118.5307 118.5645 122.9038 -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 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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 15 15 15 2 2 9 9 2 2 7 7 6 6 6 10 10 10 6 6 8 8 6 6 16 16 7 7 17 17 9 9 18 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 15 8 15 8 15 7 9 7 9 7 9 7 13 14 7 13 14 8 10 8 10 11 16 11 16 5 13 14 5 13 14 12 17 12 17 12 18 12 18 1 11 1 11 1 10 1 -140.3373 94.1273 85.0794 -40.4561 -26.546 -152.0815 127.5843 -54.6905 -97.1348 80.5904 15.9618 -166.313 29.6228 -91.4667 148.1531 150.6617 29.5722 -90.808 -1.6916 177.8463 -179.4257 0.1122 -177.6446 2.9836 -0.2178 -179.5896 -18.5128 105.0335 -135.7633 161.987 -74.4668 44.7364 -0.1027 179.4796 179.3873 -1.0304 0.3122 -179.4954 179.6907 -0.1169 179.846 0.2181 0.262 -179.3659 -179.9558 -0.328 -0.1474 -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 0 197.5983999999999 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.192668 0.000000 6.790193 1.447462 0.000000 6.854594 1.446878 2.546520 0.000000 6.404884 1.740211 2.613063 2.610101 0.000000 4.461345 1.741373 2.576411 2.595348 2.550217 0.000000 3.985327 2.596830 3.417900 3.564229 2.425819 1.392942 0.000000 5.278776 2.666169 3.449434 3.685545 1.507129 2.434933 1.499143 0.000000 4.008497 2.774739 3.350407 3.250903 3.906124 1.380715 2.443949 3.748488 0.000000 2.704114 3.914929 4.641814 4.779646 3.766697 2.395562 1.386291 2.574709 2.830489 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138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97450 1.00974 1.09060 0.92360 1.78297 1.80357 1.80220 0.22822 0.22672 0.22748 0.67965 0.93991 0.91523 0.51462 0.93884 0.95402 0.74091 1.22756 0.97513 1.00614 1.14822 0.42678 1.80054 1.79804 1.80096 0.20816 0.20895 0.20698 0.75810 0.72320 0.76415 0.44299 0.48212 0.22242 1.13258 0.85900 0.96268 1.01280 1.22749 1.19937 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2.5865 -15.1560 -12.5637 -0.5714 -12.8955 -2.3807 -9.5354 -2858.0670 -573.7859 -219.7067 71.8378 33.0116 33.8464 9.7229 7.4354 0.7274 -566.0679 -535.5571 -143.6196 25.7031 5.8953 32.1053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.422521 0.000000 7.300451 1.616835 0.000000 7.145355 1.631067 2.788582 0.000000 6.488629 1.896059 2.893284 2.932360 0.000000 4.557027 1.876510 2.915199 2.889300 2.621335 0.000000 4.089102 2.714081 3.918190 3.642455 2.425131 1.401618 0.000000 5.391527 2.770351 4.035432 3.594717 1.488715 2.484458 1.525451 0.000000 4.100605 2.911434 3.531760 3.694402 3.995766 1.401270 2.478726 3.818750 0.000000 2.780906 4.059601 5.164113 4.891150 3.767869 2.415038 1.410500 2.611098 2.863439 0.000000 2.783901 4.189404 4.873091 4.926967 4.923640 2.404236 2.842771 4.362263 1.413398 2.479791 0.000000 1.816321 4.607748 5.520444 5.389257 4.803045 2.740718 2.419021 3.865928 2.434606 1.409975 1.413049 0.000000 5.700870 3.298091 4.754370 3.628485 2.184182 3.112158 2.167337 1.111165 4.383373 3.025715 4.861366 4.289374 0.000000 5.509403 3.680289 4.716020 4.651259 2.111916 3.300245 2.169164 1.105755 4.546259 2.850122 4.902865 4.195031 1.799095 0.000000 7.398337 2.417520 3.345151 2.994547 1.034098 3.514112 3.321158 2.142593 4.881648 4.642400 5.858355 5.730912 2.423549 2.676391 0.000000 4.969834 3.107539 3.355978 3.737945 4.566291 2.185595 3.467074 4.668490 1.093827 3.957165 2.186016 3.434797 5.225958 5.449206 5.374538 0.000000 2.911697 4.897999 6.044578 5.686925 4.241799 3.418994 2.187000 2.879227 3.957491 1.094215 3.466178 2.182434 3.126536 2.785629 5.019862 5.051249 0.000000 2.907481 5.090493 5.609193 5.744824 5.973241 3.407675 3.935625 5.455286 2.184391 3.461718 1.093109 2.179801 5.934899 5.977704 6.905052 2.532511 4.356360 0.000000 1.7424835 0.3812588 0.3398929 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3881 LenP2D= 13069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.79D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1332.16999549096 -1332.14383449138 0.026160999580 -1332.48988217826 -0.346047686881 -1332.51355922436 -0.023677046101 -1332.63471171426 -0.121152489896 -1332.64326984440 -0.008558130142 -1332.64731411880 -0.004044274397 -1332.64766366879 -0.000349549996 -1332.64769305479 -0.000029385996 -1332.64769397859 -0.000000923803 -1332.64775909231 -0.000065113723 -1332.64775929811 -0.000000205793 -1332.64775914530 0.000000152811 -1332.64775936433 -0.000000219039 -1332.64775936813 -0.000000003792 -1332.64775936841 -0.000000000287 -1332.64775936848 -0.000000000068 -1332.64775936850 -0.000000000021 -1332.64775936850 0.000000000003 -1332.64775937 19 1.329979252375e+03 -4.958445546339e+03 1.389690652168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52252933e+00 -1.20679352e+00 -6.05996170e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.041179198 -0.004642397 -0.000168366 0.074838165 -0.086247490 -0.010133553 -0.063304920 0.046198640 0.163309377 -0.074663741 0.091354951 -0.149014095 0.008473691 -0.050232465 -0.008814556 0.035159883 -0.011956408 -0.001975555 0.002214450 0.006589644 0.001902245 -0.017654491 -0.000345813 -0.000171810 0.001790431 0.006266237 0.001582280 0.008070261 -0.009409717 -0.000025280 0.010248225 0.010072323 -0.000396544 -0.030050098 0.005448106 0.000566066 0.000879225 -0.007051179 -0.002236553 0.001378962 -0.006231638 0.004578061 -0.004946972 0.006228419 0.001513274 -0.002537897 0.006629537 -0.000323981 0.004131428 -0.005017334 0.000000954 0.004794200 0.002346585 -0.000191964 0.163309377 0.040792772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.72191980147 -1332.72193154293 -0.000011741460 -1332.72191954956 0.000011993369 -1332.72193260410 -0.000013054537 -1332.72193320414 -0.000000600038 -1332.72193326188 -0.000000057743 -1332.72193326952 -0.000000007639 -1332.72193326995 -0.000000000435 -1332.72193326999 -0.000000000037 -1332.72193326999 0.000000000001 -1332.72193327 10 1.328206562845e+03 -4.876596766451e+03 1.350216103781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731129 -88.313103 -18.777952 -18.774971 -14.048303 -10.005240 -9.981520 -9.977634 -9.976495 -9.963939 -9.960394 -9.957841 -9.210112 -7.904145 -7.036041 -7.022130 -7.021606 -5.923511 -5.922787 -5.921338 -0.987841 -0.888551 -0.871250 -0.843557 -0.799854 -0.742451 -0.723420 -0.678996 -0.629418 -0.589682 -0.567972 -0.502484 -0.489038 -0.466003 -0.459448 -0.444099 -0.435876 -0.423392 -0.409936 -0.405203 -0.383824 -0.377802 -0.363708 -0.325252 -0.295626 -0.278441 -0.273906 -0.264064 -0.258474 -0.255139 -0.242175 -0.227741 -0.104220 -0.093721 -0.087522 -0.059726 -0.040360 -0.006401 0.014323 0.041857 0.062633 0.072989 0.093499 0.105653 0.119045 0.124531 0.133896 0.160285 0.180537 0.189181 0.213037 0.232497 0.239236 0.262946 0.273710 0.300129 0.304713 0.313447 0.333286 0.339493 0.340115 0.356854 0.361466 0.367617 0.380893 0.386826 0.402031 0.416513 0.441395 0.459262 0.474988 0.476026 0.498481 0.522264 0.566361 0.577845 0.585010 0.606403 0.612382 0.631026 0.638152 0.668354 0.684365 0.689027 0.707161 0.728033 0.751801 0.769034 0.790419 0.799824 0.831278 0.860504 0.897902 0.922523 0.938642 0.966012 0.973094 0.983196 1.062924 1.084827 1.107065 1.149159 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2.381010 2.262406 1.706599 1.658092 1.938303 1.718026 2.489583 2.434047 2.012685 2.201461 1.903218 2.503637 2.701025 2.948923 3.065504 2.130895 2.307525 2.622599 2.439628 2.796977 3.134033 2.598281 2.420144 2.593836 2.621440 2.744989 2.836063 2.589707 2.645641 2.774380 2.891609 2.886565 3.042869 2.786796 3.277328 3.009508 2.970930 2.751428 3.309258 3.062783 2.788052 3.177659 2.715430 3.601079 4.521210 3.431973 4.543263 13.878297 13.832602 13.859369 16.517621 16.518775 16.574241 29.747748 34.860778 57.407998 57.408996 57.405841 57.395537 57.399014 57.394453 57.388425 80.074402 105.856454 105.855964 495.388649 561.926551 1.328206562845D+03 PT1995.100S 2017-09-11T18:58:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O N C C C C C C C H H H H H H 0.020260 1.058629 -0.512903 -0.547534 -0.530649 -0.243180 0.427085 -0.475850 -0.205857 -0.328883 -0.188098 -0.159268 0.245019 0.279322 0.338275 0.281547 0.273603 0.268482 0.00000 -10.00524 -9.98152 -9.97763 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97476 1.01014 1.09139 0.92850 1.78175 1.80321 1.80240 0.22884 0.22708 0.22775 0.65726 0.93129 0.91429 0.55311 0.95539 0.97136 0.74105 1.22735 0.97812 1.00494 1.13945 0.61316 1.79767 1.79627 1.79659 0.20913 0.21007 0.20778 0.70803 0.68053 0.70889 0.47055 0.50601 0.28625 1.13290 0.85885 0.98466 1.01602 1.16672 1.08736 0.99768 0.45997 0.42340 0.36755 1.13290 0.85888 0.98167 1.01497 1.20554 1.19540 0.84846 0.49172 0.48543 0.30352 1.15973 0.83058 0.85697 0.86671 0.92448 0.82780 1.17735 0.14723 0.20398 0.48386 1.17436 0.81379 0.74173 0.64158 0.80402 0.94260 0.85112 -0.00143 0.00332 0.23908 1.17438 0.81395 0.76053 0.36647 0.91996 0.90044 0.77180 -0.19768 -0.19677 0.20140 1.17428 0.81423 0.73201 0.66628 0.78970 0.90493 0.95742 0.08008 0.11937 0.22508 1.17439 0.81408 0.75807 0.53731 0.90972 0.95108 0.75091 -0.01020 0.13578 0.20992 1.17434 0.81404 0.75006 0.55161 0.90469 0.93925 0.78369 0.03099 0.17577 0.21978 1.17439 0.81411 0.75605 0.52693 0.91985 0.92145 0.77120 0.04936 0.04810 0.22292 1.17452 0.81399 0.75547 0.62743 0.76408 0.95106 0.81319 -0.03889 -0.01811 0.24520 0.50737 0.24084 0.50671 0.22912 0.49194 0.19381 0.50819 0.21304 0.50899 0.21626 0.50886 0.21878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O N C C C C C C C H H H H H H -0.026351 0.918143 -0.495122 -0.518492 -0.478670 -0.210176 0.485516 -0.463376 -0.231055 -0.344214 -0.204352 -0.087944 0.251791 0.264173 0.314249 0.278768 0.274752 0.272359 0.00000 1.44146932e+00 -1.33623385e+00 -2.13304136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6638 -3.3964 -0.5422 5.0252 -98.3464 -71.7099 -93.9434 12.2876 1.4296 2.9447 -10.3465 16.2900 -5.9435 12.2876 1.4296 2.9447 -19.0984 -11.1084 12.0578 -0.4709 -32.0232 -0.3405 7.6416 -8.5224 -1.5686 -4.0504 -3084.3576 -599.7374 -254.7804 163.9148 -39.2700 75.2509 -4.3604 -63.2522 -2.7436 -588.2303 -605.0094 -163.6623 9.9747 -0.3988 27.2187 0 -1332.7219333 8.109E-9 1.685E-5 -7.6923492,12.1111815,-4.4188323,9.1355057,1.062893,2.1892811 C01 [X(C7H6Cl1N1O2S1)] 1.4414693 -1.3362339 -0.2133041 @ 0.000000486 -0.000001799 -0.000001444 0.000030680 0.000003349 0.000030508 0.000016239 -0.000002482 -0.000014433 -0.000025528 0.000019559 -0.000042990 0.000048304 -0.000006210 -0.000019172 -0.000021896 -0.000038337 0.000013454 -0.000004157 0.000003103 0.000011462 -0.000053754 0.000024409 0.000001641 -0.000007499 0.000016764 0.000004657 0.000009412 0.000000411 0.000001120 0.000003107 0.000002070 -0.000006007 -0.000008560 -0.000008714 0.000010206 0.000010218 -0.000002795 -0.000009872 -0.000003395 -0.000005344 -0.000000767 0.000007969 -0.000000533 0.000021798 0.000001726 -0.000001339 -0.000000703 -0.000002871 -0.000000768 0.000000613 -0.000000481 -0.000001344 -0.000000070 197.5983999999999 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000164977 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.5983999999999 0 1 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11774.inp" -scrdir="/scratch/" chk=000164977-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 000164977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000097 0.000036 0.018057 0.004143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.202835e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.4521497533 148 336 148 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.422522 0.000000 7.300452 1.616835 0.000000 7.145355 1.631066 2.788582 0.000000 6.488630 1.896059 2.893284 2.932359 0.000000 4.557027 1.876511 2.915200 2.889300 2.621335 0.000000 4.089102 2.714081 3.918190 3.642455 2.425131 1.401617 0.000000 5.391527 2.770352 4.035433 3.594717 1.488716 2.484458 1.525452 0.000000 4.100606 2.911434 3.531760 3.694402 3.995766 1.401270 2.478725 3.818750 0.000000 2.780906 4.059602 5.164113 4.891149 3.767869 2.415037 1.410499 2.611098 2.863439 0.000000 2.783902 4.189404 4.873090 4.926967 4.923640 2.404236 2.842770 4.362263 1.413397 2.479791 0.000000 1.816321 4.607749 5.520445 5.389257 4.803045 2.740718 2.419020 3.865929 2.434606 1.409976 1.413049 0.000000 5.700870 3.298091 4.754370 3.628485 2.184182 3.112158 2.167337 1.111164 4.383373 3.025715 4.861366 4.289374 0.000000 5.509403 3.680289 4.716019 4.651258 2.111917 3.300244 2.169164 1.105755 4.546259 2.850122 4.902864 4.195032 1.799095 0.000000 7.398337 2.417520 3.345150 2.994547 1.034097 3.514111 3.321158 2.142592 4.881647 4.642399 5.858354 5.730911 2.423548 2.676390 0.000000 4.969834 3.107539 3.355978 3.737945 4.566290 2.185595 3.467074 4.668489 1.093827 3.957165 2.186015 3.434797 5.225957 5.449205 5.374537 0.000000 2.911697 4.897999 6.044578 5.686924 4.241799 3.418993 2.187000 2.879227 3.957491 1.094214 3.466178 2.182434 3.126536 2.785629 5.019861 5.051248 0.000000 2.907482 5.090493 5.609193 5.744824 5.973241 3.407675 3.935625 5.455286 2.184392 3.461719 1.093109 2.179801 5.934899 5.977704 6.905051 2.532511 4.356360 0.000000 C7H6ClNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:11,9,10,8,7,12,6,1,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSO1O1NC3C3CC3C3C3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s5s7;s6;s7;s9;s1s10s11;s8;s8;s5;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.7424836 0.3812588 0.3398929 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= 4278 NPrTT= 21178 LenC2= 3881 LenP2D= 13069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.79D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1332.20681985893 -1331.74715567838 0.459664180546 -1332.18556809615 -0.438412417769 -1332.33170939951 -0.146141303357 -1332.70197494186 -0.370265542356 -1332.69685971238 0.005115229481 -1332.68692875977 0.009930952616 -1332.72126468553 -0.034335925766 -1332.72172750574 -0.000462820205 -1332.72178536670 -0.000057860962 -1332.72179260850 -0.000007241802 -1332.72193894476 -0.000146336258 -1332.72193884893 0.000000095828 -1332.72193901442 -0.000000165487 -1332.72193909070 -0.000000076283 -1332.72193926424 -0.000000173537 -1332.72193927098 -0.000000006741 -1332.72193927105 -0.000000000065 -1332.72193927118 -0.000000000130 -1332.72193927119 -0.000000000011 -1332.72193927119 0.000000000002 -1332.72193927 21 1.328206680374e+03 -4.876597070702e+03 1.350216301304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 3.31D+02 8.18D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 2.36D+02 2.67D+00. 54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 6.16D-01 1.54D-01. 54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 1.27D-03 4.53D-03. 52 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 4.60D-07 5.98D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 6.69D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 2.18D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 280 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.158 3.409 119.435 -0.724 1.135 70.385 310.094 28.718 276.115 -3.454 2.848 181.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.700S 2017-09-11T19:01:36.000+02:00 -100.73112 -88.31310 -18.77795 -18.77497 -14.04829 -10.00524 -9.98152 -9.97764 -9.97650 -9.96394 -9.96039 -9.95784 -9.21010 -7.90414 -7.03603 -7.02212 -7.02160 -5.92351 -5.92278 -5.92133 -0.98784 -0.88855 -0.87125 -0.84356 -0.79985 -0.74245 -0.72342 -0.67899 -0.62942 -0.58968 -0.56797 -0.50248 -0.48904 -0.46600 -0.45945 -0.44410 -0.43587 -0.42339 -0.40994 -0.40520 -0.38382 -0.37780 -0.36371 -0.32525 -0.29563 -0.27844 -0.27390 -0.26406 -0.25847 -0.25514 -0.24217 -0.22774 -0.10422 -0.09372 -0.08752 -0.05973 -0.04036 -0.00639 0.01432 0.04187 0.06264 0.07299 0.09350 0.10565 0.11905 0.12453 0.13390 0.16028 0.18054 0.18918 0.21304 0.23251 0.23924 0.26297 0.27372 0.30012 0.30470 0.31344 0.33329 0.33948 0.34011 0.35686 0.36147 0.36758 0.38087 0.38682 0.40201 0.41651 0.44140 0.45925 0.47499 0.47602 0.49848 0.52227 0.56636 0.57784 0.58501 0.60640 0.61239 0.63103 0.63815 0.66837 0.68436 0.68900 0.70716 0.72804 0.75181 0.76906 0.79043 0.79983 0.83128 0.86052 0.89790 0.92252 0.93864 0.96601 0.97309 0.98318 1.06293 1.08481 1.10708 1.14916 1.18366 1.25770 1.33133 1.35603 1.39033 1.50795 5.04610 5.06068 5.08486 5.84824 5.88097 5.88198 7.36287 8.78557 22.23129 22.46359 22.52689 22.55955 22.62153 22.64144 22.74632 31.41610 41.40560 41.42486 191.60652 217.68698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O N C C C C C C C H H H H H H -0.026306 0.918177 -0.495115 -0.518496 -0.478649 -0.210203 0.485557 -0.463397 -0.231063 -0.344158 -0.204382 -0.088018 0.251788 0.264177 0.314234 0.278762 0.274728 0.272365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O N C C C C C C C -0.026306 0.918177 -0.495115 -0.518496 -0.164415 -0.210203 0.485557 0.052568 0.047699 -0.069431 0.067984 -0.088018 0.00000 1.48729912e+00 1.28827968e+00 1.93412462e-01 1.70157513e+02 3.40929635e+00 1.19435078e+02 -7.23799975e-01 1.13496173e+00 7.03849079e+01 -7.7210 -0.6486 0.0025 0.0027 0.0035 7.8148 63.2950 78.4852 133.3668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.2935 78.4739 133.3654 161.4998 194.0266 219.8147 234.7200 286.2324 340.9744 356.3651 374.4448 426.0467 427.7274 466.0504 509.3454 533.6716 584.3966 685.9290 693.7535 788.3454 818.2233 830.8674 848.1151 878.2864 952.4611 954.5509 985.1119 1006.2204 1027.1440 1068.2166 1134.6950 1168.6358 1186.6320 1226.4295 1262.8917 1338.9628 1387.3048 1402.0202 1440.9636 1461.3593 1576.1601 1609.4061 2950.5661 3031.1303 3160.5259 3163.0027 3184.1542 3424.3727 10.3251 4.9205 7.5966 10.0202 2.7943 6.4096 6.5320 8.9528 5.6385 8.2067 5.6156 5.0705 3.0166 10.6293 8.7803 3.9207 3.8076 6.0433 3.9218 2.3720 1.3353 14.9874 3.6981 1.4034 6.1039 1.5966 1.7490 6.5767 4.6412 1.9649 1.4804 1.0825 2.0528 1.2592 1.2577 1.4747 9.0506 3.6010 2.0948 1.1765 6.9813 8.2752 1.0639 1.0971 1.0934 1.0900 1.0974 1.0765 0.0244 0.0179 0.0796 0.1540 0.0620 0.1825 0.2120 0.4322 0.3862 0.6141 0.4639 0.5423 0.3252 1.3603 1.3421 0.6579 0.7662 1.6753 1.1121 0.8685 0.5267 6.0959 1.5673 0.6378 3.2625 0.8571 1.0000 3.9232 2.8850 1.3210 1.1230 0.8710 1.7031 1.1159 1.1819 1.5577 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