Gaussian 09 GINC-KIMIK2028 CBGUSER 000248827 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.55759999999992 0 1 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29503.inp" -scrdir="/scratch/" chk=000248827.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248827 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 35 16 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 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 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 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 R26 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 6 7 8 12 9 26 12 10 11 12 16 17 9 18 19 20 21 13 22 14 23 15 24 15 25 1.7238 1.392 1.4345 1.4612 1.3709 1.4296 0.9823 1.206 1.3974 1.4092 1.5247 1.1141 1.1062 1.5279 1.1075 1.1044 1.1063 1.1089 1.3986 1.0916 1.3914 1.0888 1.396 1.0914 1.4017 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 6 8 9 2 2 10 2 2 2 12 12 16 3 3 3 9 9 18 4 4 4 8 8 20 6 6 13 6 6 14 3 3 5 10 10 15 11 11 15 1 1 13 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 12 26 10 11 11 12 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 13 22 22 14 23 23 5 7 7 15 24 24 15 25 25 13 14 14 118.9695 118.0127 110.1175 125.7228 111.7396 122.5227 110.6096 101.51 111.9188 111.5567 110.6586 110.2908 109.6748 101.4684 109.2666 112.2851 112.5909 110.9581 110.78 109.9396 102.9135 111.8339 111.5808 109.4338 118.3919 121.7646 119.8048 118.5637 119.8006 121.6354 122.8769 108.1932 128.8859 119.3166 120.1232 120.5592 119.0862 120.5295 120.384 119.0756 118.8085 122.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 12 12 12 8 8 26 26 26 2 2 11 11 2 2 10 10 2 2 16 16 17 17 3 3 3 18 18 18 19 19 19 6 6 22 22 6 6 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 7 7 7 8 8 8 12 12 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 11 12 16 17 9 18 19 5 7 8 20 21 13 22 13 22 14 23 14 23 3 5 3 5 3 5 4 20 21 4 20 21 4 20 21 15 24 15 24 15 25 15 25 1 14 1 14 1 13 1 13 -17.7667 163.6199 82.9647 -158.5339 -40.9261 83.7845 -157.3031 -40.0745 2.3946 -179.8235 -65.5272 58.5855 175.0918 -178.9435 -1.2098 -0.4711 177.2626 178.8904 -0.9215 0.2255 -179.5865 104.0149 -78.3784 -8.1814 169.4253 -131.3731 46.2336 84.0668 -38.9566 -161.9079 -27.9412 -150.9646 86.0842 -154.0416 82.9351 -40.0162 0.1802 179.8065 -177.5993 2.027 0.305 -179.8696 -179.8866 -0.0612 -179.8283 0.3511 0.5471 -179.2735 179.5797 -0.5992 -0.2459 179.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5920 LenP2D= 19449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.01D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00347 0.00575 0.00841 0.01150 0.01838 0.02006 0.02084 0.02115 0.02126 0.02146 0.02186 0.02252 0.02667 0.03448 0.03729 0.04723 0.05120 0.05503 0.05841 0.06049 0.06929 0.07755 0.11448 0.11582 0.11948 0.13571 0.13694 0.15188 0.15456 0.15944 0.15995 0.16083 0.17837 0.19263 0.20429 0.21615 0.21709 0.22658 0.23030 0.23890 0.24769 0.24978 0.26376 0.28110 0.29613 0.30060 0.31799 0.32330 0.32545 0.32957 0.33110 0.33502 0.33906 0.34599 0.34690 0.34869 0.35009 0.36857 0.38731 0.40925 0.41432 0.42664 0.43538 0.44059 0.45893 0.47168 0.48408 0.49673 0.50925 0.57167 0.88158 RFO step: Lambda=-7.81861943D-07. 1 2 3 0.00203264 0.00000476 0.00000000 0.00000204 0.00000029 0.00000029 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 R26 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 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.44326 2.65825 2.74847 2.83626 2.61282 2.76150 1.87686 2.36616 2.67830 2.67633 2.90309 2.08458 2.09402 2.89638 2.07919 2.08773 2.09754 2.08589 2.67695 2.06824 2.66090 2.06650 2.65686 2.06668 2.66678 2.06681 2.07094 2.03998 1.90659 2.18052 2.00368 2.09897 2.02839 1.82979 1.95552 1.88061 1.88056 1.88242 1.90863 1.80464 1.90740 1.94254 1.94717 1.94773 1.96526 1.95251 1.83742 1.91661 1.89918 1.88918 2.08751 2.12614 2.06937 2.09673 2.07450 2.11195 2.18102 1.96464 2.13731 2.08384 2.09655 2.10279 2.07987 2.10098 2.10234 2.08260 2.08113 2.11945 0.00679 -3.13951 1.22239 -2.98700 -0.95003 1.49903 -2.71332 -0.63706 0.08964 -3.07371 -1.05339 1.11509 -3.12009 3.13680 0.01468 0.00015 -3.12196 -3.13566 0.00888 0.00146 -3.13718 0.14617 -3.01656 -1.89969 1.22077 2.35656 -0.80616 1.10319 -1.08495 3.13330 -0.87975 -3.06789 1.15036 -3.06789 1.02715 -1.03778 -0.00198 3.14020 3.12077 -0.02024 -0.00122 -3.14034 3.13736 -0.00176 -3.14126 0.00225 -0.00026 -3.13994 -3.14032 -0.00064 -0.00121 3.13847 0.00009 0.00002 -0.00008 0.00003 0.00026 0.00005 -0.00007 0.00001 0.00005 -0.00011 -0.00003 0.00004 -0.00009 -0.00002 0.00005 -0.00008 0.00006 -0.00008 -0.00005 -0.00001 -0.00006 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00009 0.00004 -0.00016 0.00006 -0.00007 0.00001 0.00012 -0.00002 -0.00004 -0.00010 -0.00002 0.00005 -0.00019 0.00010 0.00004 -0.00002 0.00007 0.00000 -0.00007 0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00008 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00010 0.00006 0.00010 0.00004 0.00007 0.00004 -0.00002 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 0.00006 0.00001 0.00007 0.00004 -0.00005 -0.00005 0.00001 0.00006 0.00001 -0.00007 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 0.00005 0.00001 0.00010 -0.00013 -0.00032 0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00022 0.00008 -0.00004 0.00016 -0.00010 0.00006 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00009 0.00012 0.00005 -0.00001 0.00009 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00127 -0.00148 0.00044 0.00058 0.00066 -0.00001 -0.00002 0.00004 0.00019 0.00041 0.00108 0.00092 0.00096 -0.00011 -0.00018 0.00012 0.00004 0.00010 0.00019 -0.00009 0.00000 -0.00006 0.00016 -0.00016 0.00006 -0.00037 -0.00015 0.00069 0.00081 0.00074 0.00067 0.00079 0.00071 0.00062 0.00074 0.00066 -0.00006 -0.00003 0.00001 0.00005 0.00002 0.00005 -0.00007 -0.00005 0.00008 -0.00001 0.00004 -0.00004 -0.00005 0.00003 -0.00008 0.00001 0.00034 -0.00005 -0.00036 -0.00003 0.00059 0.00018 -0.00007 0.00003 0.00011 -0.00029 -0.00041 0.00019 -0.00026 -0.00018 0.00017 -0.00026 0.00024 -0.00017 -0.00010 -0.00002 -0.00014 -0.00002 -0.00019 -0.00002 -0.00007 -0.00002 0.00016 0.00017 -0.00054 0.00008 -0.00012 0.00003 0.00019 0.00022 -0.00002 -0.00022 -0.00038 0.00025 -0.00129 0.00074 0.00012 -0.00010 0.00030 0.00020 -0.00032 -0.00007 0.00043 -0.00026 0.00034 -0.00006 -0.00001 0.00029 -0.00028 -0.00005 0.00010 -0.00005 0.00045 -0.00055 0.00010 -0.00007 0.00002 0.00004 0.00006 -0.00001 -0.00005 -0.00011 0.00008 0.00003 0.00264 0.00145 0.00206 0.00204 0.00246 0.00306 0.00274 0.00343 -0.00004 0.00038 -0.00043 -0.00109 -0.00094 -0.00046 -0.00073 0.00078 0.00052 0.00063 0.00147 -0.00049 0.00035 -0.00428 -0.00387 -0.00451 -0.00410 -0.00449 -0.00408 -0.00056 -0.00003 0.00000 -0.00065 -0.00012 -0.00010 -0.00107 -0.00054 -0.00052 -0.00037 0.00012 -0.00011 0.00038 -0.00020 0.00030 -0.00106 -0.00056 -0.00103 -0.00033 -0.00153 -0.00083 0.00132 0.00062 0.00082 0.00012 0.00036 0.00001 -0.00035 0.00004 0.00063 0.00013 -0.00012 0.00004 0.00017 -0.00029 -0.00048 0.00017 -0.00026 -0.00019 0.00013 -0.00024 0.00026 -0.00017 -0.00008 0.00000 -0.00014 -0.00001 -0.00016 -0.00002 -0.00002 -0.00002 0.00026 0.00004 -0.00086 0.00008 -0.00014 0.00005 0.00023 0.00023 -0.00025 -0.00014 -0.00043 0.00041 -0.00138 0.00080 0.00011 -0.00009 0.00032 0.00023 -0.00034 -0.00010 0.00041 -0.00036 0.00046 -0.00001 -0.00002 0.00038 -0.00035 -0.00007 0.00011 -0.00004 0.00045 -0.00059 0.00015 -0.00007 0.00001 0.00006 0.00007 -0.00001 -0.00007 -0.00013 0.00010 0.00003 0.00137 -0.00003 0.00250 0.00262 0.00312 0.00304 0.00272 0.00346 0.00015 0.00079 0.00065 -0.00017 0.00002 -0.00057 -0.00091 0.00090 0.00056 0.00074 0.00167 -0.00059 0.00034 -0.00434 -0.00371 -0.00467 -0.00404 -0.00486 -0.00423 0.00013 0.00079 0.00073 0.00002 0.00067 0.00062 -0.00046 0.00020 0.00014 -0.00044 0.00009 -0.00010 0.00043 -0.00018 0.00034 -0.00113 -0.00061 -0.00096 -0.00033 -0.00149 -0.00087 0.00127 0.00065 0.00074 0.00012 3.44362 2.65826 2.74811 2.83630 2.61345 2.76163 1.87674 2.36620 2.67847 2.67605 2.90261 2.08475 2.09376 2.89619 2.07932 2.08749 2.09780 2.08572 2.67688 2.06824 2.66076 2.06649 2.65670 2.06667 2.66676 2.06679 2.07120 2.04002 1.90574 2.18061 2.00354 2.09903 2.02862 1.83002 1.95527 1.88047 1.88013 1.88283 1.90725 1.80544 1.90751 1.94245 1.94748 1.94796 1.96492 1.95241 1.83783 1.91625 1.89963 1.88917 2.08749 2.12652 2.06902 2.09666 2.07461 2.11190 2.18147 1.96405 2.13746 2.08377 2.09656 2.10286 2.07994 2.10097 2.10227 2.08247 2.08123 2.11948 0.00816 -3.13954 1.22490 -2.98438 -0.94691 1.50207 -2.71060 -0.63359 0.08979 -3.07292 -1.05274 1.11492 -3.12007 3.13623 0.01377 0.00105 -3.12140 -3.13492 0.01055 0.00087 -3.13684 0.14183 -3.02026 -1.90437 1.21673 2.35170 -0.81039 1.10332 -1.08417 3.13403 -0.87973 -3.06722 1.15098 -3.06835 1.02735 -1.03763 -0.00242 3.14030 3.12067 -0.01980 -0.00140 -3.13999 3.13623 -0.00237 3.14097 0.00191 -0.00175 -3.14081 -3.13906 0.00000 -0.00046 3.13860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000053 0.007320 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229122e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 6 7 8 12 9 26 12 10 11 12 16 17 9 18 19 20 21 13 22 14 23 15 24 15 25 1.8221 1.4067 1.4544 1.5009 1.3826 1.4613 0.9932 1.2521 1.4173 1.4163 1.5362 1.1031 1.1081 1.5327 1.1003 1.1048 1.11 1.1038 1.4166 1.0945 1.4081 1.0935 1.406 1.0936 1.4112 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 6 8 9 2 2 10 2 2 2 12 12 16 3 3 3 9 9 18 4 4 4 8 8 20 6 6 13 6 6 14 3 3 5 10 10 15 11 11 15 1 1 13 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 12 26 10 11 11 12 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 13 22 22 14 23 23 5 7 7 15 24 24 15 25 25 13 14 14 118.6561 116.8822 109.2397 124.9348 114.8024 120.2623 116.2183 104.839 112.0432 107.7513 107.7482 107.8548 109.3565 103.3984 109.2862 111.2996 111.5645 111.5965 112.6011 111.8706 105.2764 109.8138 108.8148 108.242 119.6055 121.8191 118.5662 120.1338 118.8603 121.0057 124.9634 112.5656 122.4589 119.3951 120.1237 120.4812 119.1676 120.3772 120.4551 119.3241 119.2402 121.4356 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 6 12 12 12 8 8 26 26 26 2 2 11 11 2 2 10 10 2 2 16 16 17 17 3 3 3 18 18 18 19 19 19 6 6 22 22 6 6 23 23 10 10 24 24 11 11 25 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 7 7 7 8 8 8 12 12 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 11 12 16 17 9 18 19 5 7 8 20 21 13 22 13 22 14 23 14 23 3 5 3 5 3 5 4 20 21 4 20 21 4 20 21 15 24 15 24 15 25 15 25 1 14 1 14 1 13 1 0.3889 -179.8809 70.0381 -171.1427 -54.4329 85.8879 -155.4618 -36.5007 5.136 -176.1105 -60.3548 63.8901 -178.7682 179.7251 0.8413 0.0087 -178.8751 -179.6603 0.509 0.0836 -179.7471 8.3747 -172.8359 -108.8444 69.9449 135.0209 -46.1898 63.208 -62.1633 179.5249 -50.4061 -175.7774 65.9109 -175.7771 58.8516 -59.4602 -0.1132 179.9205 178.8069 -1.1594 -0.0698 -179.9281 179.7573 -0.101 180.019 0.1286 -0.0148 -179.9051 -179.9272 -0.0368 -0.0691 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.55759999999992 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854252 0.000000 8.430793 3.222819 0.000000 9.929512 5.300218 3.112180 0.000000 6.841177 3.153158 2.264686 4.499623 0.000000 4.470508 1.391974 4.257437 6.202971 3.432055 0.000000 6.767577 1.434538 2.347239 5.093091 2.467369 2.435119 0.000000 9.263502 4.516629 1.461229 2.434800 2.726421 5.393008 3.730564 0.000000 9.089554 4.785302 2.444003 1.429601 3.278237 5.518496 4.433334 1.527932 0.000000 3.993673 2.482323 4.581147 6.681945 3.061965 1.397447 2.928486 5.530885 5.735449 0.000000 3.986805 2.318744 5.399449 6.948814 4.762075 1.409213 3.639563 6.526624 6.451166 2.460948 0.000000 7.197266 2.433630 1.370927 4.104437 1.205986 3.176855 1.524733 2.428239 3.165392 3.276435 4.467492 0.000000 2.694289 3.719996 5.927500 7.811932 4.234064 2.401633 4.315510 6.777110 6.840916 1.398648 2.820478 4.622596 0.000000 2.695396 3.610184 6.571877 8.033233 5.578440 2.407712 4.820578 7.601609 7.441789 2.826167 1.391440 5.522395 2.448259 0.000000 1.723842 4.131473 6.775877 8.404898 5.343184 2.746674 5.068891 7.692894 7.598458 2.411825 2.407723 5.565505 1.395961 1.401701 0.000000 7.673946 1.984178 2.382842 5.024185 3.333114 3.253177 1.114112 3.841129 4.634572 3.971803 4.230561 2.194164 5.334403 5.524924 5.960932 0.000000 6.580564 2.113368 3.168510 6.090760 2.783594 2.646981 1.106202 4.462961 5.310819 2.783067 3.895908 2.176833 4.084409 4.905057 4.958047 1.822006 0.000000 10.259685 5.189331 2.001311 2.538524 3.718412 6.218849 4.317313 1.107487 2.201021 6.464190 7.318323 3.236324 7.759394 8.474416 8.650339 4.158283 5.042426 0.000000 9.240732 4.951017 2.102342 3.365335 2.468184 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22.56401 22.57589 22.61728 22.69340 22.78014 41.46743 41.49501 41.51520 41.55061 217.76421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97419 1.01019 1.08534 0.92506 1.78912 1.79912 1.80093 0.22804 0.22770 0.22712 0.75441 0.87655 0.90426 0.65890 0.88779 0.90065 1.13228 0.85938 0.94273 0.90132 1.09447 1.15954 1.19793 0.26421 0.31675 0.38397 1.13236 0.85931 0.95097 0.87628 0.99880 1.22610 1.21639 0.13972 0.44827 0.40088 1.13230 0.85954 0.94560 0.88946 1.18753 1.30734 0.96473 0.44021 0.50811 0.18868 1.13245 0.85921 0.97444 0.83350 1.29547 1.04757 1.07017 0.42522 0.34261 0.21691 1.17443 0.81404 0.77853 0.27991 0.78279 0.83755 0.93260 0.01082 0.11854 -0.07754 1.17432 0.81411 0.74460 0.66867 0.87815 0.82779 0.91855 0.13182 0.09831 0.18110 1.17442 0.81413 0.75486 0.60626 0.78333 0.89371 0.91933 0.10747 0.08083 0.18815 1.17438 0.81431 0.75064 0.57783 0.92749 0.88636 0.79078 0.19912 0.09077 0.10148 1.17429 0.81412 0.75098 0.50867 0.91013 0.83400 0.91079 0.09660 0.23651 0.07173 1.17433 0.81410 0.75243 0.53430 0.87974 0.81908 0.93896 0.08660 0.17899 0.18307 1.17456 0.81397 0.81251 0.19627 0.83933 0.77543 0.86528 0.04493 0.13961 0.07001 1.17435 0.81406 0.75144 0.52595 0.87652 0.80977 0.94199 0.03455 0.14488 0.14136 1.17436 0.81409 0.75406 0.49862 0.89829 0.82248 0.90755 0.11667 0.20797 -0.01586 1.17435 0.81402 0.75255 0.60743 0.81636 0.85329 0.93643 0.02429 0.17697 0.01343 0.50491 0.23326 0.50903 0.26361 0.50837 0.23859 0.50902 0.26390 0.51365 0.25727 0.51144 0.26338 0.50895 0.20777 0.51279 0.22438 0.51315 0.23220 0.51360 0.23047 0.49080 0.16123 -1.3888 -2.6232 -0.5472 3.0182 -106.2563 -93.5454 -90.7890 5.6573 -6.3079 -1.7752 -9.3927 3.3182 6.0746 5.6573 -6.3079 -1.7752 -41.3018 -45.7352 -50.9617 -14.4417 -54.8159 -0.3785 -14.1901 -3.4941 -14.2623 -15.5715 -6410.3237 -755.8126 -591.3254 -224.2016 -367.9754 -420.9176 -30.5075 -97.7269 -47.9405 -1171.1133 -984.7014 -227.7411 -11.9736 -74.4685 -143.2515 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 0 219.55759999999992 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031161 0.000000 6.729579 2.716075 0.000000 5.371261 4.778905 2.969891 0.000000 8.094765 3.698828 2.337453 4.438823 0.000000 4.628948 1.406684 3.069123 4.158862 4.315347 0.000000 6.925044 1.454427 2.429397 4.859173 2.447979 2.460969 0.000000 7.325748 4.205521 1.500882 2.491218 2.798306 4.372664 3.823724 0.000000 6.621233 4.826316 2.475221 1.461322 3.394687 4.579501 4.491537 1.532699 0.000000 4.114619 2.504163 3.247342 3.561887 4.130001 1.417296 2.918018 4.265256 4.016497 0.000000 4.107855 2.378227 4.086083 4.783983 5.651499 1.416253 3.720742 5.295175 5.498610 2.457161 0.000000 7.209690 2.539620 1.382645 3.916206 1.252119 3.185086 1.536250 2.457840 3.208501 3.251693 4.464646 0.000000 2.793918 3.772185 4.354077 3.696230 5.372044 2.449319 4.333219 5.118876 4.535890 1.416583 2.830870 4.562680 0.000000 2.797062 3.685814 5.008602 4.887523 6.610201 2.447601 4.905393 6.002847 5.889214 2.837409 1.408088 5.489979 2.457179 0.000000 1.822094 4.209700 5.104259 4.380190 6.476192 2.806856 5.132793 5.912046 5.451637 2.436908 2.431269 5.513050 1.405951 1.411198 0.000000 7.907423 2.038135 3.061959 5.784921 2.816658 3.328253 1.103111 4.399696 5.301455 3.981433 4.411749 2.147153 5.388379 5.708339 6.095759 0.000000 6.855722 2.133773 3.229938 5.239401 2.677420 2.753213 1.108108 4.493942 4.878129 2.825677 4.081819 2.150773 4.182491 5.111588 5.134490 1.787267 0.000000 7.479646 4.576307 2.056338 2.707014 3.780439 4.722121 4.467649 1.100259 2.187433 4.816485 5.396391 3.276752 5.561262 6.069558 6.130933 4.958877 5.274445 0.000000 8.336946 4.770586 2.137407 3.448515 2.478919 5.154828 4.092929 1.104779 2.194182 5.041559 6.186187 2.597229 5.999784 6.987068 6.891136 4.483979 4.718289 1.823708 0.000000 6.666663 4.790650 2.739602 2.139144 2.912847 4.550843 4.228123 2.175896 1.109970 3.763321 5.651491 2.981741 4.344572 6.054202 5.475409 5.085713 4.378858 3.099370 2.528911 0.000000 7.350115 5.902872 3.427748 2.050322 4.156038 5.664716 5.529439 2.158423 1.103804 5.076618 6.522148 4.161779 5.470816 6.834308 6.345938 6.278617 5.915512 2.550436 2.514397 1.793729 0.000000 4.958849 2.808796 3.071807 3.572154 3.354998 2.200517 2.639019 3.978953 3.662367 1.094468 3.459725 2.738669 2.165016 3.931511 3.419914 3.727810 2.317418 4.743774 4.576689 3.142817 4.706354 0.000000 4.979821 2.554213 4.465740 5.536006 6.096509 2.167183 4.007065 5.731088 6.172077 3.439091 1.093543 4.866100 3.924225 2.182872 3.431922 4.455619 4.523243 5.704120 6.571981 6.410874 7.177745 4.355625 0.000000 2.925323 4.676005 4.915335 3.794697 5.659093 3.442402 5.002336 5.460993 4.600270 2.181234 3.924496 5.050046 1.093641 3.446731 2.175470 6.089584 4.707341 5.995508 6.281941 4.261063 5.420251 2.488915 5.017864 0.000000 2.928004 4.554067 5.916870 5.699242 7.634557 3.441281 5.864494 6.871526 6.791043 3.931098 2.176343 6.481312 3.445791 1.093707 2.179976 6.586899 6.119909 6.812172 7.883663 7.043185 7.684653 5.025136 2.524483 4.346691 0.000000 4.704428 3.938580 2.619482 0.993190 4.237005 3.197505 4.184561 2.687389 2.019506 2.641426 3.816524 3.505065 2.838788 3.958507 3.511229 5.160100 4.549882 2.960050 3.710842 2.437074 2.886804 2.828779 4.614695 3.137683 4.827404 0.000000 0.8441570 0.3026705 0.2487119 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= 169 169 171 171 172 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6153 LenP2D= 20462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.43D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1147.36799876910 -1147.34739371192 0.020605057184 -1147.53970321117 -0.192309499254 -1147.53920134436 0.000501866812 -1147.63236904037 -0.093167696012 -1147.63909730152 -0.006728261142 -1147.63941249360 -0.000315192088 -1147.63948070788 -0.000068214272 -1147.63948990242 -0.000009194542 -1147.63957900842 -0.000089106008 -1147.63957896848 0.000000039950 -1147.63957909435 -0.000000125873 -1147.63957920329 -0.000000108941 -1147.63957922859 -0.000000025304 -1147.63957923017 -0.000000001576 -1147.63957923032 -0.000000000156 -1147.63957923033 -0.000000000005 -1147.63957923031 0.000000000019 -1147.63957923 18 1.144088100076e+03 -4.795153634902e+03 1.456898319219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46384034e-01 -1.03205845e+00 -2.15298449e-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 26 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.040063641 0.020620026 0.017146219 -0.000162463 0.004294328 -0.008271511 -0.004131874 -0.007972599 -0.021294594 -0.014586042 0.008648526 -0.019611344 0.017666819 0.025333666 0.064431200 0.000477345 0.004677427 -0.013811753 -0.006580194 -0.012354881 -0.009537076 -0.007279863 -0.003315127 0.008912932 -0.005193775 0.004256529 0.011597072 -0.005073471 -0.006706208 0.006261041 0.000081747 0.000913403 0.001461663 -0.010533807 -0.030773331 -0.051762891 0.001781551 -0.001142855 0.005590046 0.004730245 0.003969826 -0.005476150 -0.020235907 -0.010293843 -0.008169591 -0.001782300 -0.000616728 0.013234200 0.000401232 0.000104713 0.001601292 -0.002062265 0.007345938 0.005594777 0.000064217 0.000914989 0.000851580 0.002947270 -0.002169750 0.006650852 0.005619268 -0.004727009 0.001779946 -0.000438222 0.000467826 0.000099093 -0.001475705 -0.000686710 -0.002403270 0.000871891 0.000232464 0.001531861 0.001790766 0.000979269 -0.000651351 0.003039896 -0.001999890 -0.005754243 0.064431200 0.013649440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.65863623722 -1147.65868390795 -0.000047670730 -1147.65868172980 0.000002178153 -1147.65868455268 -0.000002822881 -1147.65868463273 -0.000000080050 -1147.65868466226 -0.000000029523 -1147.65868466342 -0.000000001164 -1147.65868466343 -0.000000000015 -1147.65868466345 -0.000000000018 -1147.65868466 9 1.143207111074e+03 -4.872048650425e+03 1.495702771735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706589 -18.831394 -18.817419 -18.786232 -18.763222 -10.055165 -9.992891 -9.988797 -9.973453 -9.972217 -9.960776 -9.936049 -9.934939 -9.933727 -9.927654 -9.185586 -7.011435 -6.997521 -6.997277 -1.036106 -0.994537 -0.958360 -0.930792 -0.818693 -0.771271 -0.728483 -0.706265 -0.697578 -0.660629 -0.606624 -0.582902 -0.558682 -0.526902 -0.511819 -0.479324 -0.466024 -0.460944 -0.446646 -0.437475 -0.427695 -0.420975 -0.409684 -0.400953 -0.396371 -0.379121 -0.369500 -0.367481 -0.356119 -0.341506 -0.329731 -0.323421 -0.305728 -0.289321 -0.282901 -0.274891 -0.272720 -0.253818 -0.251293 -0.226208 -0.209547 -0.073164 -0.062948 -0.049122 -0.018825 0.010828 0.034918 0.059211 0.069322 0.079131 0.089120 0.101590 0.107561 0.120257 0.126787 0.130728 0.137383 0.143521 0.151469 0.155772 0.162087 0.178897 0.188223 0.197119 0.204636 0.216982 0.223130 0.250845 0.263675 0.270500 0.278513 0.279845 0.288647 0.293279 0.301229 0.312624 0.320505 0.330133 0.339647 0.348726 0.360552 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97458 1.01042 1.08812 0.92819 1.79710 1.78845 1.80198 0.22809 0.22858 0.22736 0.84780 0.73971 0.91360 0.86889 0.69646 0.94452 1.13232 0.85935 0.94463 0.90765 1.18253 1.08506 1.16550 0.36052 0.25745 0.35244 1.13242 0.85926 0.95333 0.89277 1.13435 1.07036 1.20867 0.33775 0.24384 0.41114 1.13235 0.85949 0.94676 0.90717 1.03265 1.11319 1.29087 0.25945 0.41010 0.48742 1.13255 0.85913 0.97730 0.85868 1.15255 1.18200 1.03780 0.34828 0.39160 0.29228 1.17446 0.81405 0.77830 0.28601 0.81530 0.77879 0.93623 0.08463 0.01912 -0.08771 1.17435 0.81411 0.74589 0.65944 0.84641 0.88174 0.88560 0.09807 0.16161 0.16110 1.17445 0.81413 0.75464 0.61249 0.76827 0.87720 0.93313 0.10227 0.11505 0.15075 1.17440 0.81431 0.74656 0.59107 0.85547 0.84222 0.89543 0.15998 0.12371 0.11092 1.17431 0.81414 0.74708 0.51667 0.85267 0.87988 0.90586 0.22977 0.14731 0.08272 1.17435 0.81411 0.75082 0.55800 0.82283 0.86950 0.93408 0.16571 0.10271 0.17524 1.17465 0.81400 0.81048 0.24046 0.86161 0.78682 0.78896 0.07493 0.08609 0.11107 1.17438 0.81407 0.75187 0.53725 0.81063 0.86426 0.93857 0.12174 0.07428 0.13263 1.17439 0.81410 0.75498 0.52410 0.82876 0.87330 0.91019 0.19305 0.09758 0.00628 1.17447 0.81403 0.74718 0.64996 0.82729 0.78146 0.93281 0.15333 0.05051 -0.00528 0.50657 0.22022 0.50624 0.25390 0.51127 0.23742 0.50683 0.26049 0.51258 0.27187 0.51260 0.25831 0.51443 0.23066 0.50997 0.22899 0.51039 0.22651 0.51092 0.23005 0.48130 0.15084 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 26 Cl O O O O C C C C C C C C C C H H H H H H H H H H H -0.051705 -0.247458 -0.243881 -0.439452 -0.232179 0.400826 -0.428331 -0.302376 -0.314059 -0.350408 -0.367348 0.250915 -0.219674 -0.176737 -0.125769 0.273215 0.239858 0.251306 0.232682 0.215553 0.229086 0.254915 0.261043 0.263096 0.259027 0.367852 0.00000 -3.52155102e-01 -8.95395491e-01 -2.34728493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8951 -2.2759 -0.5966 2.5173 -92.8668 -104.2245 -91.7666 -3.7528 -0.1453 -0.0088 3.4191 -7.9385 4.5193 -3.7528 -0.1453 -0.0088 -32.6211 -92.6076 -11.4719 24.4245 -6.6251 -18.0530 25.1592 -4.3682 -21.8114 -17.8448 -2798.3609 -1955.6380 -545.8298 -697.9007 168.6021 -611.7242 -57.9633 165.9248 -85.6161 -917.8048 -571.2452 -439.0825 -0.7593 114.8072 -205.4594 0 -1147.6586847 9.645E-9 7.126E-5 2.5420539,-5.9020721,3.3600182,-2.7900839,-0.1080589,-0.0065621 C01 [X(C10H11Cl1O4)] -0.3521551 -0.8953955 -0.2347285 @ 0.000021398 0.000086964 0.000030085 0.000000275 -0.000077646 0.000044110 0.000070972 0.000235753 -0.000039393 0.000118612 0.000091562 -0.000047173 0.000000997 -0.000019720 0.000006323 -0.000008132 0.000120552 -0.000097314 0.000093221 0.000112532 0.000012297 -0.000164384 -0.000089811 -0.000049004 -0.000055937 0.000028947 -0.000047976 0.000043483 0.000002565 0.000027692 0.000012686 -0.000066703 0.000080262 -0.000002901 -0.000304278 0.000133969 -0.000028886 -0.000000951 -0.000048158 -0.000021465 -0.000093524 0.000000929 -0.000045371 -0.000090154 0.000010671 -0.000054087 -0.000009851 -0.000042899 -0.000054220 0.000079112 -0.000046822 -0.000031699 0.000066037 -0.000007522 0.000072845 0.000032458 -0.000017829 0.000016238 -0.000034047 0.000043338 0.000064788 -0.000046388 -0.000003265 0.000039943 0.000013722 0.000029203 -0.000021681 0.000023676 -0.000016222 0.000028493 -0.000014227 0.000015836 0.000005216 -0.000005232 0.000004389 -0.000100402 -0.000041349 0.000024473 219.55759999999992 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000248827 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20099.inp" -scrdir="/scratch/" chk=000248827-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 000248827 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 35 16 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 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 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 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| 0.000339 0.000076 0.039625 0.013017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.157308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.4800691112 180 416 180 60 60 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 26 26 26 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 0 219.55759999999992 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031161 0.000000 6.729580 2.716075 0.000000 5.371262 4.778906 2.969892 0.000000 8.094765 3.698828 2.337453 4.438823 0.000000 4.628948 1.406684 3.069124 4.158862 4.315347 0.000000 6.925044 1.454427 2.429397 4.859173 2.447979 2.460968 0.000000 7.325749 4.205521 1.500882 2.491219 2.798306 4.372664 3.823725 0.000000 6.621234 4.826316 2.475221 1.461323 3.394687 4.579501 4.491537 1.532699 0.000000 4.114619 2.504163 3.247343 3.561887 4.130000 1.417295 2.918018 4.265256 4.016497 0.000000 4.107855 2.378227 4.086083 4.783984 5.651498 1.416254 3.720742 5.295175 5.498610 2.457161 0.000000 7.209690 2.539620 1.382644 3.916206 1.252119 3.185086 1.536250 2.457840 3.208501 3.251693 4.464646 0.000000 2.793918 3.772185 4.354077 3.696230 5.372043 2.449318 4.333219 5.118876 4.535891 1.416583 2.830869 4.562680 0.000000 2.797062 3.685814 5.008603 4.887523 6.610200 2.447602 4.905394 6.002847 5.889214 2.837409 1.408088 5.489979 2.457178 0.000000 1.822094 4.209700 5.104259 4.380190 6.476191 2.806856 5.132793 5.912046 5.451637 2.436908 2.431269 5.513050 1.405950 1.411198 0.000000 7.907424 2.038136 3.061959 5.784921 2.816658 3.328252 1.103110 4.399695 5.301455 3.981433 4.411749 2.147153 5.388379 5.708339 6.095759 0.000000 6.855722 2.133774 3.229937 5.239401 2.677420 2.753213 1.108108 4.493942 4.878129 2.825677 4.081819 2.150773 4.182491 5.111588 5.134490 1.787267 0.000000 7.479646 4.576308 2.056338 2.707014 3.780439 4.722122 4.467649 1.100258 2.187432 4.816485 5.396391 3.276752 5.561262 6.069558 6.130933 4.958877 5.274445 0.000000 8.336947 4.770587 2.137406 3.448516 2.478919 5.154828 4.092929 1.104779 2.194181 5.041559 6.186187 2.597229 5.999784 6.987068 6.891136 4.483978 4.718288 1.823709 0.000000 6.666663 4.790651 2.739602 2.139144 2.912847 4.550843 4.228123 2.175896 1.109970 3.763321 5.651490 2.981741 4.344572 6.054202 5.475408 5.085713 4.378858 3.099370 2.528911 0.000000 7.350116 5.902872 3.427747 2.050322 4.156038 5.664716 5.529439 2.158423 1.103804 5.076618 6.522148 4.161778 5.470816 6.834307 6.345937 6.278616 5.915511 2.550435 2.514396 1.793728 0.000000 4.958849 2.808796 3.071807 3.572154 3.354998 2.200516 2.639020 3.978954 3.662367 1.094467 3.459724 2.738669 2.165015 3.931510 3.419913 3.727810 2.317418 4.743774 4.576689 3.142818 4.706354 0.000000 4.979821 2.554213 4.465741 5.536006 6.096508 2.167183 4.007065 5.731088 6.172077 3.439092 1.093544 4.866100 3.924225 2.182872 3.431923 4.455619 4.523244 5.704120 6.571981 6.410874 7.177744 4.355625 0.000000 2.925323 4.676006 4.915335 3.794696 5.659092 3.442403 5.002337 5.460993 4.600270 2.181234 3.924496 5.050047 1.093642 3.446731 2.175470 6.089585 4.707342 5.995507 6.281941 4.261063 5.420251 2.488915 5.017865 0.000000 2.928004 4.554067 5.916871 5.699243 7.634557 3.441281 5.864494 6.871526 6.791044 3.931098 2.176343 6.481312 3.445791 1.093707 2.179976 6.586899 6.119909 6.812172 7.883664 7.043185 7.684653 5.025136 2.524484 4.346691 0.000000 4.704427 3.938580 2.619483 0.993191 4.237004 3.197505 4.184561 2.687390 2.019507 2.641426 3.816524 3.505065 2.838788 3.958507 3.511229 5.160100 4.549882 2.960050 3.710843 2.437073 2.886804 2.828779 4.614695 3.137682 4.827404 0.000000 C10H11ClO4 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 0 219.55759999999992 AuxInfo=1/0/N:13,14,10,11,9,8,7,15,6,12,1,4,5,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1/rA:26ClOOOO1C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s2;s3;s4s8;s6;s6;s3s5s7;s10;s11;s1s13s14;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8441570 0.3026705 0.2487119 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= 6786 NPrTT= 34277 LenC2= 6153 LenP2D= 20462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.43D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1147.39562232256 -1147.32032677435 0.075295548206 -1147.52916334177 -0.208836567417 -1147.55210211436 -0.022938772596 -1147.65486808870 -0.102765974338 -1147.65826832847 -0.003400239774 -1147.65866783552 -0.000399507049 -1147.65882451863 -0.000156683107 -1147.65883678894 -0.000012270312 -1147.65866153951 0.000175249428 -1147.65866176989 -0.000000230370 -1147.65866184017 -0.000000070281 -1147.65866210681 -0.000000266649 -1147.65866213876 -0.000000031942 -1147.65866213989 -0.000000001136 -1147.65866214035 -0.000000000456 -1147.65866214038 -0.000000000034 -1147.65866214036 0.000000000020 -1147.65866214 18 1.143207256905e+03 -4.872049034566e+03 1.495703046409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 2.70D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 7.74D+01 1.89D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 4.81D-01 1.31D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 4.99D-04 4.06D-03. 61 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 7.85D-08 1.92D-05. 8 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 6.68D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.51D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.795 18.817 116.254 -12.385 11.603 99.142 286.871 51.361 199.521 -40.079 41.656 200.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.700S 2018-01-26T21:56:52.000+01:00 -100.70657 -18.83139 -18.81743 -18.78624 -18.76323 -10.05516 -9.99289 -9.98878 -9.97344 -9.97222 -9.96078 -9.93604 -9.93493 -9.93373 -9.92765 -9.18557 -7.01142 -6.99750 -6.99726 -1.03611 -0.99454 -0.95836 -0.93080 -0.81869 -0.77127 -0.72848 -0.70626 -0.69758 -0.66063 -0.60663 -0.58290 -0.55868 -0.52690 -0.51182 -0.47933 -0.46602 -0.46095 -0.44664 -0.43747 -0.42770 -0.42097 -0.40968 -0.40095 -0.39637 -0.37912 -0.36950 -0.36748 -0.35611 -0.34150 -0.32973 -0.32342 -0.30573 -0.28932 -0.28290 -0.27489 -0.27271 -0.25382 -0.25129 -0.22621 -0.20954 -0.07316 -0.06294 -0.04912 -0.01882 0.01083 0.03492 0.05921 0.06932 0.07913 0.08913 0.10161 0.10755 0.12026 0.12679 0.13073 0.13738 0.14352 0.15147 0.15578 0.16209 0.17891 0.18821 0.19712 0.20464 0.21698 0.22315 0.25086 0.26368 0.27050 0.27851 0.27985 0.28864 0.29329 0.30124 0.31264 0.32050 0.33011 0.33965 0.34872 0.36056 0.36433 0.37196 0.37512 0.38290 0.39352 0.40583 0.40821 0.41863 0.42308 0.43525 0.45242 0.46709 0.48027 0.50573 0.50639 0.52168 0.59554 0.59808 0.60841 0.61867 0.62437 0.66155 0.66770 0.68735 0.69505 0.72063 0.73989 0.75032 0.77074 0.79834 0.80898 0.83065 0.84029 0.86497 0.87034 0.88046 0.88854 0.91278 0.93227 0.95270 0.96563 0.99022 1.01059 1.03722 1.06045 1.06723 1.08619 1.10368 1.11972 1.15407 1.16536 1.19229 1.22805 1.25104 1.29369 1.32840 1.45693 1.61281 1.66307 1.70098 1.79367 5.87175 5.90240 5.90608 8.79963 22.25369 22.35738 22.44088 22.48826 22.54242 22.55185 22.57118 22.60117 22.66534 22.74983 41.47416 41.48711 41.51603 41.54731 217.70118 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 26 Cl O O O O C C C C C C C C C C H H H H H H H H H H H -0.051730 -0.247498 -0.243945 -0.439437 -0.232202 0.400850 -0.428181 -0.302437 -0.314042 -0.350270 -0.367576 0.250998 -0.219673 -0.176754 -0.125735 0.273165 0.239834 0.251316 0.232682 0.215551 0.229084 0.254932 0.261101 0.263093 0.259025 0.367849 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O O C C C C C C C C C C -0.051730 -0.247498 -0.243945 -0.071588 -0.232202 0.400850 0.084818 0.181560 0.130594 -0.095338 -0.106475 0.250998 0.043420 0.082271 -0.125735 0.00000 -7.70558045e-01 -6.21970093e-01 -1.49079752e-02 1.67795073e+02 1.88166723e+01 1.16254210e+02 -1.23849828e+01 1.16029166e+01 9.91417675e+01 -7.1227 -1.1886 -0.0018 -0.0017 -0.0016 8.7139 29.6565 34.4824 61.2044 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 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|A|A|A 29.5675 34.4520 61.1963 63.6017 83.6603 115.9505 142.2328 192.7275 201.3717 246.6396 279.1642 316.6110 333.0105 355.7704 398.4181 413.9264 427.4897 475.0716 502.1040 549.5652 558.7547 604.7439 622.5796 642.2449 695.9294 753.4202 774.8859 811.6880 825.8555 852.5807 889.3475 931.6805 955.1612 967.1147 989.6385 1002.2349 1014.1130 1042.2103 1072.7593 1086.3067 1109.0459 1172.4456 1185.0707 1188.0360 1222.1530 1240.5734 1246.2557 1288.5282 1334.9235 1341.9749 1356.3312 1372.0228 1375.0648 1401.2588 1432.9759 1445.3167 1462.7998 1471.8794 1583.5463 1602.3693 1629.7028 2974.3090 2996.8431 3035.3447 3073.9015 3083.5881 3129.7967 3151.0199 3161.8684 3175.1028 3181.5921 3524.6678 6.9898 7.8623 5.7347 4.4746 7.3161 7.0008 3.1715 4.1851 5.3336 6.2759 4.0929 5.4270 7.4313 2.5786 5.3655 2.9013 1.2611 2.4818 2.7629 5.5391 3.5151 6.8607 6.0245 4.5398 3.7259 5.0248 5.3680 1.2600 1.5340 3.2394 2.6213 1.3267 1.3542 2.6019 3.7096 2.4097 5.3084 3.6680 2.5909 1.9119 1.3144 1.3366 2.3994 1.3153 3.4592 1.1720 1.2625 1.2568 1.2086 1.2736 1.3066 4.2099 1.3197 3.8308 1.1042 1.0792 1.0838 2.3993 7.3613 6.8239 10.1652 1.0670 1.0643 1.0605 1.0960 1.0972 1.1062 1.0882 1.0888 1.0960 1.0977 1.0663 0.0036 0.0055 0.0127 0.0107 0.0302 0.0555 0.0378 0.0916 0.1274 0.2249 0.1879 0.3205 0.4855 0.1923 0.5018 0.2929 0.1358 0.3300 0.4104 0.9857 0.6466 1.4783 1.3758 1.1033 1.0632 1.6805 1.8991 0.4891 0.6164 1.3874 1.2216 0.6785 0.7279 1.4338 2.1406 1.4261 3.2165 2.3474 1.7567 1.3293 0.9526 1.0825 1.9854 1.0938 3.0443 1.0628 1.1553 1.2294 1.2690 1.3513 1.4162 4.6692 1.4702 4.4318 1.3360 1.3283 1.3664 3.0625 10.8759 10.3231 15.9068 5.5613 5.6317 5.7565 6.1016 6.1469 6.3845 6.3659 6.4131 6.5101 6.5468 7.8051 0.1456 0.0196 1.6708 2.5814 0.1104 0.6246 3.0677 2.4487 7.0605 4.4137 7.9401 1.3178 1.2487 25.6418 7.3944 4.4980 110.3278 0.9430 13.5092 6.1390 1.1873 47.0406 5.0699 13.7269 0.0037 19.5108 1.5225 13.8135 82.5812 16.0015 23.9188 1.8731 0.3585 57.9530 28.4542 2.8486 53.7751 61.6428 38.0063 8.0169 12.6925 54.6874 90.0282 57.8171 196.5751 35.8955 61.4368 0.7319 2.3865 4.6504 3.1430 0.5860 26.4042 0.3874 21.5553 10.3898 9.2290 201.4265 7.3881 15.6431 189.8642 39.4200 25.8043 20.5160 36.4983 4.8136 7.3103 10.7990 1.6799 3.2396 1.4530 58.9252 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.01 -0.12 0.02 -0.01 0.11 0.12 0.03 0.02 -0.06 0.10 0.33 -0.24 -0.07 -0.26 0.02 -0.01 0.06 0.01 0.04 0.08 0.07 0.00 -0.08 -0.13 0.02 0.08 0.03 0.07 -0.01 0.03 -0.10 0.09 -0.06 -0.01 -0.08 0.04 0.07 -0.06 0.03 -0.10 0.04 0.04 -0.01 -0.04 0.04 -0.02 0.18 0.01 0.18 0.10 0.26 0.02 -0.06 0.02 -0.06 -0.28 -0.31 0.00 0.06 -0.15 0.01 0.01 0.03 0.14 -0.03 0.02 -0.16 0.15 0.05 0.13 -0.12 0.03 -0.17 0.05 -0.05 0.10 0.30 -0.18 0.16 -0.08 -0.03 -0.10 0.06 0.11 -0.03 -0.01 0.29 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