Gaussian 09 GINC-KIMIK2074 CBGUSER 000252572 EM64L-G09RevD.01 15-Feb-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 203.55819999999994 0 1 AuxInfo=1/0/N:13,10,11,7,8,14,12,6,5,9,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25ClOOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3;s5;s6;s6;s2s4s5;s7;s8;s2;s10s11;s1s12;s5;s7;s8;s10;s11;s12;s12;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27193.inp" -scrdir="/scratch/" chk=000252572.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 000252572 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 14 14 14 9 12 5 23 9 6 9 15 7 8 10 16 11 17 13 18 13 19 14 20 21 22 24 25 1.7858 1.378 1.4548 1.422 0.9898 1.2041 1.5114 1.5384 1.121 1.402 1.4021 1.3978 1.0896 1.3972 1.0935 1.3985 1.089 1.3988 1.0894 1.5205 1.1055 1.1085 1.089 1.1061 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 9 5 3 3 3 6 6 9 5 5 7 6 6 10 6 6 11 2 2 4 7 7 13 8 8 13 2 2 2 14 14 20 10 10 11 1 1 1 12 12 24 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 23 6 9 15 9 15 15 7 8 8 10 16 16 11 17 17 4 5 5 13 18 18 13 19 19 14 20 21 20 21 21 11 22 22 12 24 25 24 25 25 117.4791 110.7474 111.8538 107.9 102.7745 110.956 112.747 110.2382 118.862 121.1667 119.9543 119.9063 120.2812 119.8116 119.8982 120.3555 119.7423 123.1485 108.1439 128.6829 120.1283 119.8447 120.027 120.1569 119.7848 120.0581 107.376 102.7543 109.6572 112.8705 112.7704 110.8411 119.956 120.0257 120.0183 108.1756 108.4848 107.4159 112.0532 111.7717 108.7815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 12 12 9 9 9 23 23 23 3 3 9 9 15 15 3 3 6 6 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 2 2 2 20 20 20 21 21 21 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 5 14 20 21 6 9 15 7 8 7 8 7 8 2 4 2 4 2 4 10 16 10 16 11 17 11 17 13 18 13 18 13 19 13 19 11 22 11 22 10 22 10 22 1 24 25 1 24 25 1 24 25 -9.8319 171.8345 -92.5461 148.2205 30.3024 -55.9051 66.4039 -177.1103 -95.9627 82.5341 143.4927 -38.0106 19.2817 -162.2215 135.1777 -43.0349 -101.9628 79.8246 23.6635 -154.5492 178.629 -1.0182 0.1135 -179.5337 -178.6406 2.0899 -0.1601 -179.4295 -0.0212 -179.9771 179.6276 -0.3282 0.1145 -179.7241 179.3885 -0.4501 -0.0245 179.9221 179.9312 -0.1221 -0.0222 -179.9689 179.8159 -0.1308 58.5966 178.1377 -59.4603 171.1199 -69.339 53.063 -62.3086 57.2325 179.6345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5661 LenP2D= 18899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.35D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00035 0.00210 0.00414 0.00538 0.01289 0.01775 0.02078 0.02094 0.02104 0.02111 0.02113 0.02121 0.02202 0.02729 0.04231 0.04634 0.04945 0.05445 0.05597 0.05861 0.06277 0.08265 0.10994 0.12406 0.13417 0.13794 0.15176 0.15692 0.15961 0.15998 0.16003 0.16022 0.18296 0.19494 0.20185 0.20610 0.21798 0.22001 0.22252 0.22779 0.23111 0.23622 0.25186 0.28163 0.29039 0.30878 0.31431 0.31709 0.32803 0.32861 0.32974 0.33266 0.34403 0.34858 0.34889 0.34908 0.34935 0.36258 0.37162 0.41668 0.41749 0.44054 0.45596 0.45940 0.46682 0.49213 0.49893 0.83073 RFO step: Lambda=-2.47360557D-09. 1 2 3 0.00406532 0.00000887 0.00000000 0.00000528 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 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 D53 3.55767 2.62416 2.81172 2.77187 1.88050 2.36790 2.89394 2.89850 2.08244 2.67385 2.68007 2.67008 2.07269 2.66677 2.07245 2.67142 2.07047 2.67373 2.07052 2.87189 2.08945 2.08534 2.07063 2.08101 2.07776 2.05394 1.88138 1.96618 1.89719 1.84196 1.93767 1.91268 1.90508 2.08930 2.10923 2.08382 2.10186 2.08748 2.09381 2.09787 2.09643 2.08886 2.17770 1.94846 2.15703 2.09453 2.09302 2.09563 2.09809 2.09133 2.09375 1.90881 1.84515 1.91049 1.91246 1.96336 1.91981 2.09019 2.09656 2.09643 1.94096 1.85140 1.84816 1.93221 1.95282 1.93408 -0.07348 3.06793 -2.11172 2.11378 0.04661 -1.48570 0.66942 2.71104 -1.84044 1.25687 2.31029 -0.87558 0.20452 -2.98135 2.63461 -0.50717 -1.47650 1.66491 0.63375 -2.50802 3.09324 -0.03930 -0.00472 -3.13726 -3.09261 0.05635 0.00484 -3.12939 0.00168 -3.13817 3.13418 -0.00566 -0.00193 -3.13867 3.13233 -0.00441 0.00128 3.14080 3.14112 -0.00254 -0.00115 -3.14067 3.13558 -0.00393 1.26413 -2.96546 -0.79873 -3.00400 -0.95040 1.21633 -0.86269 1.19091 -2.92554 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00028 0.00006 0.00006 0.00008 0.00000 -0.00006 -0.00001 -0.00006 -0.00002 -0.00003 0.00009 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00007 0.00000 -0.00004 0.00004 -0.00007 0.00000 0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00009 0.00009 0.00004 -0.00008 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00005 -0.00010 0.00003 0.00001 0.00003 0.00008 0.00002 -0.00003 0.00001 -0.00004 -0.00008 -0.00010 0.00014 -0.00004 0.00012 -0.00015 -0.00007 0.00163 0.00171 0.00166 0.00096 0.00096 0.00098 0.00079 0.00055 0.00077 0.00053 0.00070 0.00047 -0.00043 -0.00035 -0.00045 -0.00038 -0.00038 -0.00030 -0.00029 -0.00034 -0.00005 -0.00011 0.00037 0.00043 0.00014 0.00019 -0.00006 0.00002 -0.00001 0.00007 -0.00010 -0.00006 -0.00016 -0.00012 0.00009 0.00015 0.00001 0.00007 -0.00001 -0.00007 -0.00005 -0.00011 0.00006 0.00003 0.00025 -0.00008 -0.00012 0.00011 0.00004 0.00001 0.00023 -0.00064 0.00013 -0.00020 -0.00027 -0.00004 -0.00002 0.00001 0.00008 -0.00003 -0.00004 -0.00003 0.00003 -0.00002 -0.00007 0.00006 -0.00009 0.00000 0.00001 -0.00001 0.00009 0.00003 -0.00003 -0.00001 0.00009 0.00001 0.00015 -0.00016 0.00007 0.00011 -0.00029 -0.00011 0.00017 0.00004 0.00037 -0.00038 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00044 -0.00021 -0.00004 -0.00014 -0.00031 0.00028 0.00000 0.00003 -0.00002 -0.00003 0.00026 0.00014 -0.00029 0.00012 -0.00017 -0.00160 -0.00136 0.00647 0.00653 0.00634 -0.00101 -0.00102 -0.00107 -0.00474 -0.00514 -0.00485 -0.00526 -0.00495 -0.00535 -0.00404 -0.00382 -0.00395 -0.00372 -0.00379 -0.00356 -0.00030 -0.00033 0.00010 0.00007 0.00026 0.00067 -0.00014 0.00028 -0.00004 -0.00010 -0.00001 -0.00006 0.00010 0.00013 -0.00031 -0.00028 0.00001 -0.00011 0.00006 -0.00006 -0.00004 0.00008 -0.00007 0.00005 -0.00089 -0.00077 -0.00112 -0.00098 -0.00086 -0.00121 -0.00093 -0.00081 -0.00116 -0.00036 0.00019 -0.00014 -0.00019 -0.00005 -0.00008 0.00000 0.00002 -0.00005 -0.00007 0.00007 0.00004 -0.00001 -0.00008 0.00007 -0.00008 0.00000 0.00003 -0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00008 -0.00015 0.00003 0.00015 -0.00036 -0.00011 0.00021 0.00007 0.00039 -0.00043 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00005 0.00005 0.00006 -0.00009 0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00006 -0.00004 0.00039 -0.00032 -0.00001 -0.00014 -0.00028 0.00036 0.00002 -0.00001 -0.00001 -0.00008 0.00018 0.00003 -0.00015 0.00008 -0.00005 -0.00174 -0.00143 0.00810 0.00824 0.00800 -0.00005 -0.00006 -0.00009 -0.00395 -0.00459 -0.00409 -0.00472 -0.00424 -0.00488 -0.00447 -0.00417 -0.00440 -0.00410 -0.00416 -0.00386 -0.00059 -0.00067 0.00005 -0.00003 0.00063 0.00110 0.00000 0.00047 -0.00010 -0.00008 -0.00002 0.00001 0.00000 0.00007 -0.00047 -0.00040 0.00010 0.00004 0.00008 0.00002 -0.00005 0.00001 -0.00012 -0.00006 -0.00082 -0.00074 -0.00086 -0.00106 -0.00097 -0.00110 -0.00089 -0.00081 -0.00093 3.55732 2.62435 2.81158 2.77168 1.88045 2.36782 2.89393 2.89852 2.08239 2.67378 2.68014 2.67012 2.07268 2.66669 2.07253 2.67134 2.07047 2.67376 2.07051 2.87194 2.08945 2.08532 2.07062 2.08107 2.07777 2.05402 1.88123 1.96621 1.89735 1.84160 1.93756 1.91289 1.90515 2.08969 2.10880 2.08383 2.10184 2.08750 2.09381 2.09787 2.09638 2.08891 2.17776 1.94837 2.15706 2.09453 2.09305 2.09560 2.09808 2.09139 2.09371 1.90920 1.84483 1.91048 1.91232 1.96308 1.92016 2.09021 2.09656 2.09641 1.94089 1.85158 1.84819 1.93206 1.95290 1.93403 -0.07522 3.06649 -2.10361 2.12202 0.05460 -1.48575 0.66936 2.71095 -1.84439 1.25228 2.30620 -0.88031 0.20027 -2.98624 2.63013 -0.51134 -1.48090 1.66081 0.62959 -2.51188 3.09265 -0.03997 -0.00467 -3.13729 -3.09198 0.05745 0.00484 -3.12891 0.00158 -3.13824 3.13417 -0.00566 -0.00193 -3.13860 3.13186 -0.00481 0.00138 3.14084 3.14120 -0.00252 -0.00120 -3.14066 3.13547 -0.00399 1.26330 -2.96619 -0.79959 -3.00506 -0.95138 1.21523 -0.86358 1.19011 -2.92647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.013458 0.004066 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.074308e-07 Optimization completed on the basis of negligible forces. -- 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 R24 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 14 14 14 9 12 5 23 9 6 9 15 7 8 10 16 11 17 13 18 13 19 14 20 21 22 24 25 1.8826 1.3886 1.4879 1.4668 0.9951 1.253 1.5314 1.5338 1.102 1.4149 1.4182 1.4129 1.0968 1.4112 1.0967 1.4137 1.0956 1.4149 1.0957 1.5197 1.1057 1.1035 1.0957 1.1012 1.0995 -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 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 A40 A41 9 5 3 3 3 6 6 9 5 5 7 6 6 10 6 6 11 2 2 4 7 7 13 8 8 13 2 2 2 14 14 20 10 10 11 1 1 1 12 12 24 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 23 6 9 15 9 15 15 7 8 8 10 16 16 11 17 17 4 5 5 13 18 18 13 19 19 14 20 21 20 21 21 11 22 22 12 24 25 24 25 25 117.6824 107.7953 112.654 108.7012 105.5365 111.0204 109.5882 109.1532 119.7081 120.85 119.3939 120.4278 119.6037 119.9664 120.199 120.1167 119.6829 124.7729 111.6385 123.5886 120.0076 119.9215 120.0708 120.2118 119.8247 119.963 109.3667 105.7193 109.4633 109.5758 112.4924 109.9967 119.7593 120.1243 120.1163 111.209 106.0774 105.8918 110.7077 111.8885 110.8149 -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 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 12 12 9 9 9 23 23 23 3 3 9 9 15 15 3 3 6 6 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 2 2 2 20 20 20 21 21 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 5 14 20 21 6 9 15 7 8 7 8 7 8 2 4 2 4 2 4 10 16 10 16 11 17 11 17 13 18 13 18 13 19 13 19 11 22 11 22 10 22 10 22 1 24 25 1 24 25 1 24 -4.2098 175.7794 -120.9924 121.1109 2.6703 -85.1244 38.3548 155.3314 -105.4496 72.0134 132.3698 -50.1672 11.718 -170.819 150.9518 -29.0588 -84.5972 95.3921 36.3114 -143.6992 177.2295 -2.2517 -0.2707 -179.7519 -177.1934 3.2284 0.2775 -179.3007 0.0962 -179.8038 179.5755 -0.3245 -0.1105 -179.8325 179.4695 -0.2526 0.0732 179.9543 179.9731 -0.1458 -0.0659 -179.947 179.6557 -0.2254 72.4291 -169.9082 -45.7637 -172.1167 -54.454 69.6904 -49.4283 68.2343 -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|-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 0 0 203.55819999999994 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AuxInfo=1/0/N:13,10,11,7,8,14,12,6,5,9,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25ClOOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3;s5;s6;s6;s2s4s5;s7;s8;s2;s10s11;s1s12;s5;s7;s8;s10;s11;s12;s12;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289717 0.000000 5.957480 3.614312 0.000000 3.959282 2.341624 2.785707 0.000000 4.790118 2.419040 1.466810 2.459520 0.000000 4.540693 3.177601 2.495418 3.334901 1.531405 0.000000 5.306254 4.002370 3.472107 4.668227 2.548522 1.414943 0.000000 4.194203 3.820281 3.204655 3.394770 2.565938 1.418233 2.446075 0.000000 3.780384 1.388644 2.438620 1.253039 1.533819 2.526441 3.698088 3.031287 0.000000 5.722047 5.138182 4.674941 5.729357 3.852255 2.454285 1.412945 2.826675 4.871778 0.000000 4.707292 4.995245 4.477147 4.746626 3.860964 2.452813 2.822577 1.411196 4.384336 2.446603 0.000000 2.814976 1.487898 4.860952 2.810653 3.809740 4.479162 5.353630 4.821246 2.462098 6.356972 5.913370 0.000000 5.455465 5.558825 5.086794 5.763983 4.367042 2.836540 2.448000 2.450060 5.151369 1.413653 1.414878 6.603088 0.000000 1.882640 2.454211 5.909389 3.926540 4.672212 4.900973 5.577362 5.068799 3.512431 6.315456 5.869291 1.519741 6.448806 0.000000 5.310008 2.525866 2.057134 3.259663 1.101979 2.165896 2.619227 3.458771 2.162424 4.029341 4.616957 3.995549 4.846970 4.865056 0.000000 5.901845 4.107057 3.636658 5.079826 2.742035 2.176785 1.096823 3.439575 3.978013 2.178901 3.919386 5.526669 3.441641 5.844472 2.353346 0.000000 3.993246 3.783946 3.184941 2.753569 2.778745 2.185173 3.442380 1.096696 2.804815 3.923325 2.174169 4.568062 3.441145 4.943273 3.828107 4.348816 0.000000 6.551159 5.938094 5.533858 6.735510 4.724614 3.445110 2.177445 3.922318 5.801379 1.095646 3.440763 7.165964 2.179686 7.048375 4.708411 2.507328 5.018970 0.000000 4.906385 5.716377 5.238339 5.204243 4.738742 3.444207 3.918240 2.174851 5.063976 3.439857 1.095673 6.454271 2.179653 6.322965 5.586596 5.015053 2.499214 4.346955 0.000000 3.794687 2.080342 5.367819 3.534110 4.392549 5.254611 6.023427 5.773559 3.148798 7.114289 6.901933 1.105691 7.505621 2.158283 4.349129 6.017157 5.560683 7.848003 7.502007 0.000000 2.944877 2.127387 4.833801 2.321992 4.025625 4.744887 5.826579 4.853228 2.508418 6.811286 5.997514 1.103516 6.887659 2.193288 4.436667 6.122986 4.356376 7.715801 6.402885 1.809641 0.000000 6.131936 6.576107 6.146022 6.787292 5.462676 3.932270 3.441589 3.442639 6.215254 2.180330 2.181347 7.549885 1.095730 7.258161 5.921673 4.347594 4.344779 2.512572 2.511895 8.469837 7.834200 0.000000 5.781340 3.793379 0.995116 2.320692 2.008476 2.870662 4.070610 3.150351 2.443251 5.149873 4.455365 4.832254 5.309023 5.900661 2.849933 4.423561 2.801559 6.102026 5.041409 5.428054 4.584742 6.340122 0.000000 2.430085 3.413323 6.879045 4.688500 5.704618 5.985732 6.675839 6.081653 4.448114 7.381211 6.846767 2.169299 7.461406 1.101223 5.888531 6.930276 5.867927 8.096816 7.210953 2.468849 2.599355 8.224663 6.808135 0.000000 2.426283 2.623790 6.093680 4.545523 4.729037 4.832717 5.235835 5.189845 3.851886 5.922233 5.879941 2.182750 6.219607 1.099505 4.728513 5.383811 5.293878 6.520760 6.448929 2.584347 3.105389 6.993828 6.251884 1.811662 0.000000 0.7532756 0.4314971 0.3288269 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5611 LenP2D= 18609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.01D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.26621716453 -1072.24477714738 0.021440017149 -1072.42704437634 -0.182267228956 -1072.42944721956 -0.002402843221 -1072.50821603227 -0.078768812704 -1072.51065074525 -0.002434712983 -1072.51078324995 -0.000132504702 -1072.51087100338 -0.000087753429 -1072.51087460891 -0.000003605529 -1072.51110487871 -0.000230269804 -1072.51110533441 -0.000000455700 -1072.51110525106 0.000000083352 -1072.51110543061 -0.000000179547 -1072.51110544947 -0.000000018862 -1072.51110545075 -0.000000001284 -1072.51110545079 -0.000000000038 -1072.51110545081 -0.000000000022 -1072.51110545 17 1.069130030443e+03 -4.553355872223e+03 1.397668469150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60693024e-01 8.86175018e-01 -5.86394344e-01 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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021571647 0.023995215 0.024674124 -0.002731239 -0.001441262 -0.020293163 -0.012748673 -0.031465176 0.011632289 0.009196262 -0.015017576 0.067437472 0.011053869 0.004709871 -0.008197196 0.006620801 -0.002984702 -0.009357678 -0.001342196 -0.001395700 -0.005240649 0.004547012 -0.001416909 0.009499402 -0.018365948 -0.001406123 -0.061360317 -0.006875216 0.000946982 -0.008383862 -0.001038870 0.004024667 0.008949114 0.012051246 -0.004742720 -0.004281680 -0.007323667 0.007874009 0.001864328 0.026814659 0.002826245 -0.021605486 0.000707764 0.009645599 0.011066130 0.001271388 -0.002729595 -0.003510320 0.000652853 -0.000258082 0.000737125 -0.003087971 0.001113658 -0.003300761 -0.000215680 0.002259578 0.003580902 0.004144475 0.004770300 0.003769122 0.000488623 0.003291354 -0.001664529 -0.003121788 0.003448813 0.000425505 0.000536285 0.000598694 0.001207865 -0.001092013 -0.002814519 -0.000786316 0.001429670 -0.003832622 0.003138579 0.067437472 0.014113139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.53254471707 -1072.53259479922 -0.000050082152 -1072.53259482270 -0.000000023483 -1072.53259496206 -0.000000139359 -1072.53259502455 -0.000000062491 -1072.53259503648 -0.000000011926 -1072.53259503677 -0.000000000299 -1072.53259503682 -0.000000000048 -1072.53259503684 -0.000000000019 -1072.53259504 9 1.068316510267e+03 -4.466908645492e+03 1.354840538016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696471 -18.828253 -18.782305 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-1.01472 -0.24488 0.24793 0.44728 -0.99621 -0.03296 -0.68091 -0.16958 -0.08119 -0.16558 -1.22837 0.00777 -0.11441 0.85117 -1.18451 1.69816 0.34213 -0.39593 -0.30402 -0.19984 0.27760 -0.07041 -0.12072 -0.00036 -0.09152 0.10892 -0.06554 0.18527 -0.16189 -0.09823 -0.02749 0.01201 -0.00569 -0.00795 -0.14232 -0.00481 0.01414 -0.10826 -0.00281 0.00037 -0.00322 -0.00044 0.00996 -0.00306 -0.00278 0.00389 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 0.74384 1.22403 0.97404 1.01224 1.08481 0.92551 1.79637 1.79853 1.79236 0.22813 0.22800 0.22850 0.83870 0.86549 0.78731 0.84133 0.90716 0.76441 1.13241 0.85927 0.95321 0.88792 1.03840 1.19162 1.18708 0.22121 0.39184 0.38086 1.13238 0.85943 0.94798 0.91916 1.29937 1.08972 1.04083 0.51157 0.37493 0.25298 1.13254 0.85915 0.97564 0.85880 1.24069 1.08172 1.05254 0.41864 0.39017 0.24222 1.17438 0.81393 0.73671 0.68021 0.85244 0.78973 0.93225 0.08445 0.07142 0.23147 1.17440 0.81399 0.75963 0.36240 0.83117 0.83891 0.91436 0.04904 -0.03302 -0.25239 1.17440 0.81405 0.75402 0.55831 0.83826 0.85089 0.92084 0.15710 0.17335 0.18739 1.17438 0.81404 0.75329 0.55122 0.85155 0.84403 0.91851 0.17205 0.15081 0.13668 1.17467 0.81387 0.81082 0.25975 0.87152 0.73605 0.81942 0.05811 0.14945 0.07464 1.17442 0.81415 0.75627 0.52110 0.84396 0.84077 0.91918 0.16435 0.11466 0.07208 1.17442 0.81415 0.75679 0.52267 0.83468 0.84388 0.92506 0.09497 0.12951 0.12277 1.17440 0.81417 0.74828 0.60403 0.72702 0.87861 0.98518 0.08021 0.03607 0.20140 1.17443 0.81417 0.75683 0.53233 0.84635 0.85235 0.90088 0.18107 0.18907 -0.00887 1.17443 0.81415 0.73528 0.76083 0.89259 0.86091 0.84525 0.18971 0.10501 0.17129 0.51242 0.23476 0.51572 0.25324 0.51422 0.23431 0.51593 0.25542 0.51568 0.25623 0.51038 0.25494 0.50279 0.22607 0.51570 0.25403 0.47864 0.16080 0.50749 0.23128 0.50691 0.21183 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 24 25 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.040743 -0.243819 -0.428351 -0.252103 -0.366979 0.541494 -0.428603 -0.366545 0.231710 -0.220944 -0.218890 -0.249371 -0.238609 -0.549450 0.252822 0.231031 0.251476 0.228655 0.228092 0.234673 0.271143 0.230265 0.360561 0.261226 0.281257 0.00000 8.94272410e-01 7.68017362e-01 -7.50909270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2730 1.9521 -1.9086 3.5525 -72.0249 -97.8383 -84.3644 -4.9712 -5.6668 -0.8126 12.7176 -13.0957 0.3781 -4.9712 -5.6668 -0.8126 22.1129 -32.0635 -40.0501 -22.2833 17.7173 -37.6298 -34.4257 -15.9466 -11.4906 -4.7833 -2394.0031 -1439.8379 -483.0081 -82.5606 -94.1695 -109.9864 -75.5812 -71.6463 -38.3385 -650.7895 -522.4065 -282.4198 -30.4029 -60.8857 -16.9098 0 -1072.532595 5.258E-9 4.968E-6 9.4552393,-9.7363551,0.2811158,-3.6959351,-4.2131254,-0.6041299 C01 [X(C10H11Cl1O3)] 0.8942724 0.7680174 -0.7509093 @ -0.000001338 -0.000003589 0.000000099 0.000011993 -0.000002738 0.000003190 -0.000008465 -0.000006612 0.000003315 -0.000005195 0.000004728 0.000004063 -0.000001529 0.000009702 0.000004593 0.000000151 0.000001400 -0.000006337 0.000002086 -0.000000385 0.000000196 -0.000005242 0.000004222 -0.000001665 -0.000001463 -0.000004443 0.000008323 -0.000000061 0.000003483 -0.000001951 0.000003805 0.000004914 -0.000002816 -0.000008766 -0.000010699 0.000001218 0.000000349 0.000004976 -0.000009790 0.000004990 -0.000002877 -0.000005116 -0.000003026 -0.000006415 0.000008787 0.000001055 -0.000001416 -0.000000901 -0.000000602 0.000005403 0.000003111 0.000002836 0.000002592 -0.000006118 -0.000000022 0.000008840 -0.000005246 0.000001910 -0.000007245 0.000003040 -0.000001368 -0.000002262 0.000004039 0.000003247 0.000007190 -0.000009018 -0.000002651 0.000005564 0.000003573 0.000003319 -0.000007391 0.000001550 0.000003986 -0.000006941 -0.000000141 203.55819999999994 AuxInfo=1/0/N:13,10,11,7,8,14,12,6,5,9,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25ClOOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3;s5;s6;s6;s2s4s5;s7;s8;s2;s10s11;s1s12;s5;s7;s8;s10;s11;s12;s12;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000252572 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:13,10,11,7,8,14,12,6,5,9,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25ClOOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3;s5;s6;s6;s2s4s5;s7;s8;s2;s10s11;s1s12;s5;s7;s8;s10;s11;s12;s12;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26003.inp" -scrdir="/scratch/" chk=000252572-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 000252572 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000119 0.000038 0.096815 0.034353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.735171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.2189876214 170 392 170 56 56 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 25 25 25 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 0 0 203.55819999999994 AuxInfo=1/0/N:13,10,11,7,8,14,12,6,5,9,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25ClOOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3;s5;s6;s6;s2s4s5;s7;s8;s2;s10s11;s1s12;s5;s7;s8;s10;s11;s12;s12;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289717 0.000000 5.957480 3.614312 0.000000 3.959283 2.341624 2.785707 0.000000 4.790119 2.419040 1.466810 2.459520 0.000000 4.540693 3.177600 2.495417 3.334901 1.531405 0.000000 5.306254 4.002369 3.472107 4.668228 2.548522 1.414943 0.000000 4.194204 3.820280 3.204655 3.394770 2.565938 1.418233 2.446075 0.000000 3.780384 1.388643 2.438620 1.253040 1.533820 2.526441 3.698088 3.031287 0.000000 5.722047 5.138181 4.674941 5.729357 3.852255 2.454285 1.412945 2.826675 4.871778 0.000000 4.707292 4.995245 4.477147 4.746627 3.860964 2.452814 2.822578 1.411197 4.384337 2.446603 0.000000 2.814976 1.487898 4.860951 2.810653 3.809740 4.479162 5.353630 4.821245 2.462097 6.356972 5.913370 0.000000 5.455466 5.558825 5.086795 5.763984 4.367043 2.836541 2.448001 2.450060 5.151369 1.413653 1.414878 6.603088 0.000000 1.882640 2.454211 5.909389 3.926540 4.672212 4.900973 5.577361 5.068799 3.512430 6.315456 5.869291 1.519741 6.448807 0.000000 5.310008 2.525866 2.057134 3.259663 1.101980 2.165896 2.619227 3.458771 2.162424 4.029341 4.616958 3.995549 4.846970 4.865055 0.000000 5.901845 4.107056 3.636658 5.079826 2.742035 2.176785 1.096822 3.439574 3.978013 2.178901 3.919386 5.526669 3.441641 5.844472 2.353346 0.000000 3.993246 3.783946 3.184941 2.753569 2.778744 2.185173 3.442380 1.096695 2.804815 3.923325 2.174169 4.568062 3.441145 4.943273 3.828107 4.348815 0.000000 6.551159 5.938094 5.533859 6.735511 4.724615 3.445111 2.177445 3.922318 5.801380 1.095646 3.440762 7.165964 2.179686 7.048375 4.708412 2.507329 5.018970 0.000000 4.906385 5.716376 5.238338 5.204243 4.738742 3.444207 3.918240 2.174851 5.063977 3.439856 1.095672 6.454271 2.179653 6.322965 5.586596 5.015052 2.499214 4.346954 0.000000 3.794687 2.080342 5.367818 3.534110 4.392549 5.254610 6.023426 5.773559 3.148797 7.114289 6.901933 1.105691 7.505621 2.158283 4.349128 6.017157 5.560683 7.848003 7.502006 0.000000 2.944877 2.127386 4.833800 2.321992 4.025625 4.744887 5.826579 4.853227 2.508418 6.811285 5.997514 1.103516 6.887659 2.193288 4.436666 6.122986 4.356375 7.715800 6.402884 1.809641 0.000000 6.131936 6.576107 6.146022 6.787292 5.462676 3.932270 3.441589 3.442639 6.215254 2.180330 2.181347 7.549885 1.095730 7.258161 5.921674 4.347593 4.344778 2.512571 2.511895 8.469837 7.834199 0.000000 5.781340 3.793379 0.995116 2.320692 2.008475 2.870662 4.070610 3.150350 2.443252 5.149873 4.455365 4.832253 5.309022 5.900661 2.849933 4.423561 2.801559 6.102026 5.041408 5.428054 4.584742 6.340122 0.000000 2.430085 3.413323 6.879045 4.688501 5.704618 5.985732 6.675839 6.081653 4.448114 7.381212 6.846767 2.169299 7.461406 1.101224 5.888532 6.930276 5.867927 8.096817 7.210953 2.468850 2.599355 8.224663 6.808135 0.000000 2.426283 2.623790 6.093679 4.545524 4.729037 4.832717 5.235834 5.189845 3.851886 5.922233 5.879941 2.182750 6.219607 1.099505 4.728513 5.383811 5.293878 6.520761 6.448929 2.584347 3.105388 6.993828 6.251884 1.811662 0.000000 C10H11ClO3 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 0 0 203.55819999999994 AuxInfo=1/0/N:13,10,11,7,8,14,12,6,5,9,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25ClOOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3;s5;s6;s6;s2s4s5;s7;s8;s2;s10s11;s1s12;s5;s7;s8;s10;s11;s12;s12;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7532755 0.4314971 0.3288269 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= 6105 NPrTT= 30707 LenC2= 5611 LenP2D= 18609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.01D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.29529737382 -1072.23149186087 0.063805512951 -1072.42413738737 -0.192645526501 -1072.45836676309 -0.034229375720 -1072.52905657659 -0.070689813491 -1072.53217891532 -0.003122338736 -1072.53239628004 -0.000217364717 -1072.53251085386 -0.000114573824 -1072.53251635747 -0.000005503609 -1072.53261745917 -0.000101101698 -1072.53261766765 -0.000000208482 -1072.53261767673 -0.000000009083 -1072.53261782750 -0.000000150764 -1072.53261786754 -0.000000040045 -1072.53261786879 -0.000000001250 -1072.53261786884 -0.000000000045 -1072.53261786885 -0.000000000009 -1072.53261787 17 1.068316287027e+03 -4.466907938286e+03 1.354840045769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 2.05D+02 5.38D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 8.66D+01 2.82D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 2.52D-01 4.75D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 1.22D-04 9.71D-04. 54 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.31D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 1.83D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 8.00D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.145 23.997 118.197 -3.211 6.258 115.342 190.028 55.287 208.234 -16.213 16.846 251.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.700S 2018-02-15T23:50:58.000+01:00 -100.69653 -18.82825 -18.78230 -18.76386 -10.04612 -9.98390 -9.97592 -9.97502 -9.92215 -9.91128 -9.91090 -9.91062 -9.91012 -9.90972 -9.17514 -7.00116 -6.98722 -6.98686 -1.03002 -0.95749 -0.93100 -0.78722 -0.78216 -0.72052 -0.69628 -0.67918 -0.64478 -0.59207 -0.55410 -0.54332 -0.52524 -0.49079 -0.47563 -0.45546 -0.43571 -0.42412 -0.41775 -0.41550 -0.40081 -0.39536 -0.38012 -0.37218 -0.36793 -0.35536 -0.32833 -0.32221 -0.31470 -0.30591 -0.29073 -0.28175 -0.26239 -0.26099 -0.25612 -0.23261 -0.23003 -0.21938 -0.06884 -0.04488 -0.03955 -0.03756 0.03085 0.05226 0.08710 0.08772 0.09128 0.09971 0.11748 0.12380 0.12989 0.13665 0.14333 0.15206 0.15761 0.16263 0.17305 0.18158 0.20185 0.21083 0.21388 0.23044 0.24191 0.25269 0.25590 0.27213 0.27572 0.28501 0.28912 0.29193 0.31721 0.32683 0.33164 0.33676 0.34666 0.35454 0.36538 0.37776 0.38099 0.39459 0.40191 0.40587 0.42178 0.42779 0.44140 0.45224 0.47447 0.48254 0.49741 0.50869 0.52248 0.55976 0.59753 0.60879 0.62044 0.62383 0.64619 0.65339 0.67497 0.68686 0.70643 0.71332 0.73727 0.75622 0.78434 0.81534 0.82746 0.83854 0.85129 0.88453 0.88820 0.90943 0.91760 0.93535 0.94426 0.96541 0.99008 1.00248 1.03143 1.04649 1.06536 1.09077 1.10379 1.11495 1.13319 1.17687 1.21384 1.26475 1.32434 1.36522 1.48708 1.64413 1.67576 1.72750 5.89689 5.91451 5.92594 8.65419 22.27408 22.43547 22.44319 22.53191 22.55219 22.56845 22.61764 22.65384 22.67658 22.77306 41.48373 41.50316 41.52465 217.52681 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 24 25 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.040793 -0.243784 -0.428369 -0.252105 -0.366811 0.541439 -0.428582 -0.366579 0.231576 -0.220945 -0.218850 -0.249425 -0.238663 -0.549264 0.252781 0.231038 0.251468 0.228652 0.228073 0.234687 0.271162 0.230296 0.360551 0.261212 0.281235 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 Cl O O O C C C C C C C C C C -0.040793 -0.243784 -0.067817 -0.252105 -0.114029 0.541439 -0.197545 -0.115111 0.231576 0.007708 0.009222 0.256424 -0.008367 -0.006818 0.00000 9.13222597e-01 -6.20724571e-01 8.57559270e-01 1.25144519e+02 2.39972665e+01 1.18196600e+02 -3.21118646e+00 6.25760628e+00 1.15341687e+02 -6.6248 -4.3434 -0.0026 -0.0020 0.0012 7.5487 10.2505 17.7924 31.1784 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 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|A|A|A|A|A|A 5.1454 17.2142 31.1051 47.2163 92.5387 132.4487 154.5358 203.0310 231.1343 274.6919 307.0231 316.9623 355.2835 387.8968 401.7941 461.3459 499.5869 590.1683 610.5612 613.5902 664.7000 702.3014 719.2871 776.4245 803.0954 825.3392 851.7360 889.9586 924.9967 939.7717 977.3422 978.7953 990.2855 991.5997 998.3895 1026.7852 1075.8317 1083.2536 1135.5898 1173.6018 1182.2654 1190.5842 1193.4096 1229.9486 1239.9422 1272.3167 1302.0598 1337.6583 1354.6054 1380.3484 1387.8240 1431.2631 1443.8544 1453.1322 1481.3372 1595.7838 1611.1909 1631.9725 3014.9875 3059.0266 3075.1190 3092.9628 3121.5524 3124.0088 3136.1077 3144.1287 3148.6868 3165.1280 3507.2769 4.3046 5.5156 8.6353 11.4711 6.3605 3.8083 5.5556 5.2571 3.2490 2.8984 3.0468 2.5945 2.7989 3.5816 2.6891 2.9830 4.3953 4.5776 4.9335 6.2132 6.1969 1.7202 4.9433 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