Gaussian 09 GINC-KIMIK2025 CBGUSER 000285324 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.06849999999997 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,5,1,2,3,4/E:(2,3,4)(8,9,10)/CRV:5.3,11.1/rA:24OOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s6;s4s5;s10;s7;s7;s8;s8;s9;s9;s5;s1;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16862.inp" -scrdir="/scratch/" chk=000285324.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 000285324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 7 19 8 20 9 21 10 6 10 18 7 8 9 12 13 14 15 16 17 11 22 23 24 1.4224 0.9959 1.4338 0.9792 1.4299 0.9791 1.2189 1.4918 1.4033 1.0166 1.5596 1.5521 1.5554 1.1124 1.1037 1.1091 1.1072 1.1063 1.1089 1.5019 1.1045 1.0979 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 6 10 5 5 5 7 7 8 1 1 1 6 6 12 2 2 2 6 6 14 3 3 3 6 6 16 4 4 5 10 10 10 22 22 23 1 2 3 5 5 5 6 6 6 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 11 11 11 19 20 21 10 18 18 7 8 9 8 9 9 6 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 5 11 11 22 23 24 23 24 24 109.8939 110.1987 110.1294 122.9835 116.6056 120.2663 108.0941 110.0167 110.1991 111.1257 109.4037 108.0038 111.1684 103.3953 109.3442 110.5871 112.1332 109.8596 110.9398 102.7379 110.0371 111.0831 111.9798 109.683 110.5606 110.2634 103.0251 111.7025 110.6142 110.3511 121.1516 123.987 114.8593 109.6951 112.6658 112.7926 106.6776 106.7315 107.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 10 10 10 18 18 18 6 6 18 18 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 5 5 5 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 12 13 6 14 15 6 16 17 7 8 9 7 8 9 4 11 4 11 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 22 23 24 22 23 24 -69.2909 172.0341 55.0518 69.038 -172.1865 -55.4424 -75.9177 48.1019 165.8709 178.9015 -59.5935 59.3886 3.2694 124.7743 -116.2435 1.8535 -178.6486 177.3315 -3.1706 151.834 -93.9088 29.0842 31.0174 145.2746 -91.7324 -88.1523 26.1049 149.0979 -75.3785 171.0091 47.9926 44.2992 -69.3132 167.6703 164.3037 50.6913 -72.3252 62.1955 -60.9936 175.6656 -56.5192 -179.7083 56.9509 -177.6012 59.2097 -64.1311 -0.0995 118.5738 -118.9216 -179.5813 -60.908 61.5967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4109 LenP2D= 14446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.11D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00082 0.00239 0.00431 0.00594 0.00735 0.01094 0.01354 0.02106 0.02264 0.03908 0.04825 0.05045 0.05077 0.05453 0.05799 0.05843 0.06008 0.06410 0.06800 0.07440 0.08040 0.11342 0.11635 0.12319 0.13805 0.14101 0.14335 0.14625 0.15177 0.15753 0.15983 0.16433 0.16810 0.17242 0.17930 0.18930 0.22826 0.23342 0.23745 0.25291 0.26274 0.27776 0.28875 0.31414 0.31720 0.32465 0.32740 0.32855 0.32910 0.33302 0.33390 0.33761 0.34032 0.35063 0.36601 0.38710 0.41265 0.42601 0.45045 0.46151 0.49002 0.51521 0.52609 0.61584 0.82774 RFO step: Lambda=-1.42711430D-08. 1 2 0.00062443 0.00000032 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.75120 1.88192 2.79210 1.86950 2.74953 1.88015 2.40927 2.81223 2.61389 1.93463 2.95791 2.93668 2.95303 2.08260 2.10562 2.08145 2.09099 2.09147 2.08685 2.88523 2.08552 2.08530 2.08583 1.86103 1.91150 1.85226 2.23095 2.01520 2.03369 1.84897 1.93199 1.99027 1.92381 1.90743 1.86177 1.95778 1.86043 1.92604 1.90320 1.91695 1.89767 1.96831 1.81937 1.94007 1.91207 1.91688 1.90407 1.97696 1.93701 1.85632 1.91818 1.86219 1.90982 2.15132 2.11574 2.01612 1.90252 1.89992 1.98932 1.86875 1.89918 1.90045 -1.22199 2.97930 0.92158 1.29993 -2.91058 -0.86163 -1.48219 0.68522 2.76100 2.64496 -1.55278 0.54654 -0.40493 1.68052 -2.50335 -0.02884 3.11678 3.02022 -0.11735 2.74959 -1.47696 0.60089 0.65877 2.71541 -1.48992 -1.38200 0.67464 2.75249 -1.33229 2.93307 0.84202 0.70753 -1.31028 2.88184 2.77649 0.75867 -1.33238 0.75685 -1.42079 2.79339 -1.30847 2.79708 0.72807 2.89508 0.71744 -1.35156 -1.03599 0.99682 3.12187 2.10166 -2.14871 -0.02366 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00009 -0.00004 0.00017 -0.00015 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00001 -0.00006 0.00003 0.00000 0.00005 -0.00002 0.00000 -0.00007 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00007 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00005 -0.00008 0.00008 -0.00003 -0.00003 0.00003 0.00009 0.00006 -0.00005 -0.00012 -0.00014 0.00038 0.00047 0.00046 -0.00082 -0.00084 -0.00077 -0.00125 -0.00127 -0.00121 -0.00026 -0.00029 0.00017 0.00014 0.00028 0.00027 0.00026 0.00027 0.00025 0.00024 0.00028 0.00027 0.00026 -0.00007 -0.00003 0.00000 -0.00009 -0.00005 -0.00002 -0.00013 -0.00010 -0.00007 0.00038 0.00034 0.00034 0.00041 0.00037 0.00037 0.00045 0.00041 0.00041 0.00056 0.00069 0.00064 0.00059 0.00072 0.00067 0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00010 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00004 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00013 0.00019 -0.00011 0.00005 -0.00001 -0.00016 -0.00013 -0.00016 -0.00033 -0.00031 -0.00033 0.00011 0.00012 0.00012 -0.00010 -0.00007 -0.00005 -0.00008 -0.00005 -0.00003 -0.00014 -0.00027 -0.00016 -0.00029 0.00023 0.00022 0.00022 0.00018 0.00017 0.00018 0.00021 0.00021 0.00021 -0.00008 -0.00005 -0.00010 -0.00003 0.00001 -0.00004 -0.00009 -0.00006 -0.00011 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00013 -0.00034 -0.00032 -0.00001 -0.00022 -0.00019 0.00005 -0.00003 0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00014 0.00018 -0.00016 0.00001 0.00001 0.00005 0.00003 -0.00001 -0.00010 0.00001 -0.00004 0.00005 0.00002 -0.00008 0.00003 0.00002 0.00005 -0.00006 -0.00001 -0.00004 0.00005 0.00001 -0.00004 -0.00002 0.00000 0.00011 -0.00006 0.00000 0.00004 -0.00009 0.00005 0.00001 -0.00008 0.00011 -0.00004 0.00002 -0.00003 -0.00013 -0.00004 -0.00010 -0.00038 -0.00044 -0.00047 0.00049 0.00059 0.00058 -0.00092 -0.00090 -0.00083 -0.00134 -0.00132 -0.00124 -0.00040 -0.00057 0.00001 -0.00015 0.00051 0.00049 0.00048 0.00045 0.00043 0.00042 0.00049 0.00048 0.00047 -0.00015 -0.00008 -0.00010 -0.00011 -0.00004 -0.00006 -0.00023 -0.00016 -0.00017 0.00035 0.00032 0.00030 0.00039 0.00036 0.00033 0.00045 0.00041 0.00039 0.00043 0.00035 0.00032 0.00059 0.00051 0.00048 2.75125 1.88189 2.79213 1.86952 2.74950 1.88018 2.40924 2.81224 2.61392 1.93463 2.95787 2.93665 2.95301 2.08258 2.10562 2.08145 2.09099 2.09148 2.08684 2.88521 2.08552 2.08531 2.08583 1.86108 1.91153 1.85212 2.23113 2.01504 2.03370 1.84898 1.93204 1.99030 1.92380 1.90734 1.86179 1.95774 1.86048 1.92606 1.90312 1.91699 1.89768 1.96836 1.81931 1.94006 1.91203 1.91692 1.90408 1.97691 1.93699 1.85632 1.91829 1.86214 1.90982 2.15137 2.11564 2.01617 1.90253 1.89984 1.98943 1.86872 1.89920 1.90041 -1.22212 2.97926 0.92149 1.29955 -2.91102 -0.86210 -1.48170 0.68581 2.76158 2.64404 -1.55368 0.54571 -0.40627 1.67920 -2.50460 -0.02924 3.11622 3.02022 -0.11750 2.75009 -1.47647 0.60137 0.65922 2.71584 -1.48950 -1.38151 0.67511 2.75296 -1.33244 2.93299 0.84192 0.70742 -1.31033 2.88178 2.77627 0.75852 -1.33256 0.75720 -1.42046 2.79369 -1.30809 2.79743 0.72840 2.89552 0.71786 -1.35117 -1.03556 0.99717 3.12220 2.10225 -2.14820 -0.02318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.003651 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.014866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 7 19 8 20 9 21 10 6 10 18 7 8 9 12 13 14 15 16 17 11 22 23 24 1.4559 0.9959 1.4775 0.9893 1.455 0.9949 1.2749 1.4882 1.3832 1.0238 1.5653 1.554 1.5627 1.1021 1.1142 1.1015 1.1065 1.1068 1.1043 1.5268 1.1036 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 6 10 5 5 5 7 7 8 1 1 1 6 6 12 2 2 2 6 6 14 3 3 3 6 6 16 4 4 5 10 10 10 22 22 23 1 2 3 5 5 5 6 6 6 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 11 11 11 19 20 21 10 18 18 7 8 9 8 9 9 6 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 5 11 11 22 23 24 23 24 24 106.629 109.5208 106.1264 127.8239 115.4624 116.5217 105.9383 110.695 114.0342 110.2261 109.288 106.6718 112.1724 106.5949 110.3541 109.0451 109.8334 108.7283 112.776 104.2422 111.1578 109.5535 109.829 109.0949 113.2712 110.9827 106.3594 109.9034 106.6959 109.4244 123.2617 121.2229 115.515 109.0062 108.8574 113.9798 107.0717 108.8149 108.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 21 21 21 10 10 10 18 18 18 6 6 18 18 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 5 5 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 12 13 6 14 15 6 16 17 7 8 9 7 8 9 4 11 4 11 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 22 23 24 22 23 -70.0148 170.7014 52.8028 74.4803 -166.764 -49.3678 -84.9231 39.2602 158.1935 151.545 -88.9677 31.3142 -23.2008 96.2866 -143.4315 -1.6524 178.5786 173.0456 -6.7234 157.5397 -84.6237 34.4284 37.7449 155.5815 -85.3664 -79.1828 38.6538 157.7059 -76.3347 168.0528 48.244 40.5387 -75.0738 165.1174 159.0813 43.4688 -76.34 43.3641 -81.4052 160.0496 -74.97 160.2608 41.7155 165.8757 41.1065 -77.4388 -59.3577 57.1137 178.8701 120.4164 -123.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.06849999999997 AuxInfo=1/0/N:11,7,8,9,10,6,5,1,2,3,4/E:(2,3,4)(8,9,10)/CRV:5.3,11.1/rA:24OOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s6;s4s5;s10;s7;s7;s8;s8;s9;s9;s5;s1;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757986 0.000000 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6.150735 5.185774 4.388436 2.444305 2.462468 3.904077 4.802318 4.660635 4.553629 1.526797 0.000000 2.061692 3.934734 2.730508 4.544454 2.880776 2.188689 1.102062 3.469875 2.611441 4.000226 5.025820 0.000000 2.118861 2.843120 3.976420 4.742680 2.490724 2.207955 1.114247 3.021796 3.490566 3.847035 4.598479 1.801290 0.000000 2.667349 2.048660 4.025357 4.359704 3.440665 2.184935 2.918828 1.101454 2.585446 4.302808 5.658791 3.727152 3.609968 0.000000 3.902787 2.141863 4.103108 3.210013 2.668301 2.192239 3.507013 1.106504 2.870858 3.136415 4.349222 4.336255 3.890493 1.798597 0.000000 4.007518 4.044595 2.120181 2.579191 2.997893 2.201011 3.492023 2.579564 1.106760 3.151296 4.671704 3.696701 4.359502 2.590103 2.547707 0.000000 2.742784 4.016468 2.059520 3.965367 3.442279 2.157086 2.591136 2.838899 1.104314 4.133666 5.598531 2.563102 3.681351 2.523178 3.443895 1.804814 0.000000 3.804396 3.267741 3.652167 3.219309 1.023764 2.138392 2.474479 3.065936 3.404147 2.055730 2.543775 2.933343 2.071171 4.039408 3.368836 3.971523 4.151044 0.000000 0.995869 2.134380 4.745018 5.704860 3.859446 2.739056 1.985228 2.525516 3.682995 5.169133 6.256006 2.870659 2.307972 2.422982 3.614500 4.326057 3.361799 3.892246 0.000000 3.560006 0.989299 5.323376 4.686201 2.960877 2.830927 3.229986 2.034358 4.261882 3.944546 4.644589 4.294222 2.943217 2.875722 2.356699 4.470206 4.662603 2.899818 2.910046 0.000000 4.838608 5.322550 0.994934 2.091071 2.847068 2.871931 3.796501 4.073587 1.977638 2.566655 3.782819 3.490258 4.465850 4.437833 4.112919 2.231323 2.843971 3.653963 5.403467 5.486076 0.000000 6.773588 6.142551 4.454078 2.757807 3.182201 4.553813 5.367654 5.507394 4.947148 2.155589 1.103611 5.377402 5.225572 6.438707 5.234780 5.100977 5.989883 3.277460 7.007658 5.665699 3.748688 0.000000 6.875994 5.509073 5.171797 2.741621 3.196841 4.554767 5.614409 5.014952 5.187479 2.153582 1.103494 5.955425 5.416364 6.020604 4.480850 5.095747 6.259071 3.359620 6.868756 4.889869 4.486247 1.775017 0.000000 6.015069 5.039216 4.899101 3.369619 2.582494 4.063261 4.661262 4.812597 4.998757 2.217934 1.103773 4.937951 4.208899 5.865806 4.666261 5.284849 5.954989 2.213466 6.061577 4.388361 4.465912 1.794992 1.795712 0.000000 1.4796357 0.7702635 0.6335509 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4097 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.062382847162 -591.011184090886 0.051198756276 -591.263466219586 -0.252282128700 -591.256871831779 0.006594387807 -591.328714978771 -0.071843146993 -591.344869310867 -0.016154332095 -591.345167790343 -0.000298479476 -591.345215970488 -0.000048180146 -591.345216847238 -0.000000876749 -591.345229237386 -0.000012390148 -591.345229493424 -0.000000256038 -591.345229470253 0.000000023171 -591.345229508253 -0.000000037999 -591.345229509928 -0.000000001675 -591.345229510421 -0.000000000493 -591.345229510421 0.000000000000 -591.345229510406 0.000000000015 -591.345229510 17 5.891589939089e+02 -2.789090564820e+03 9.072524816197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48601550e+00 4.54988622e-01 -1.38805113e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025600892 0.010436728 0.009306190 0.011415866 0.023967498 -0.011340552 0.004312889 -0.022511950 -0.012111176 -0.012746965 -0.001674322 0.069649351 0.001951612 -0.000662327 0.004134263 -0.006883994 -0.002812688 0.011633606 0.000873962 -0.009814506 0.000099124 0.002404528 -0.008496014 0.011356639 0.006053345 0.004401764 0.008845052 0.020366009 0.000990722 -0.060916415 -0.019421498 0.000566460 -0.004000268 -0.009260649 0.004392501 -0.001219748 -0.007801432 0.000449058 -0.005297925 -0.005841919 -0.005984988 -0.001700696 0.002484119 -0.005696454 -0.000317262 0.002317831 0.005173843 0.001730999 -0.003462435 0.007205044 0.000042598 -0.002439393 0.000373862 -0.005586974 -0.003589608 -0.001683468 -0.000145814 -0.006449880 0.002943413 -0.004903066 -0.008089405 -0.001248121 -0.003295280 0.003048157 -0.000139679 0.001285458 0.002636156 0.003681288 -0.003481406 0.002521812 -0.003857663 -0.003766697 0.069649351 0.013557257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -591.357718633165 -591.357852606808 -0.000133973643 -591.357845546577 0.000007060231 -591.357854354467 -0.000008807890 -591.357677696867 0.000176657600 -591.357677453900 0.000000242967 -591.357677934001 -0.000000480101 -591.357677975846 -0.000000041845 -591.357678015866 -0.000000040020 -591.357678015957 -0.000000000091 -591.357678016006 -0.000000000049 -591.357678015989 0.000000000018 -591.357678016 12 5.886724727637e+02 -2.772825124394e+03 8.993301639667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.789714 -18.759618 -18.749769 -18.748511 -14.050086 -10.023423 -9.964239 -9.962892 -9.953712 -9.942941 -9.919127 -0.964973 -0.955224 -0.929353 -0.918587 -0.864708 -0.734425 -0.679808 -0.637903 -0.611694 -0.567441 -0.533212 -0.485419 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31.480637 41.449775 41.504459 41.517086 41.547527 29.119041 29.118497 29.117627 29.118508 22.045430 15.959265 15.959038 15.958645 15.958874 15.958820 15.955187 2.387874 2.516677 2.570592 2.565672 2.131711 1.669876 1.509975 1.540221 1.689276 1.716449 1.574276 1.489138 1.517238 1.557592 1.327295 1.310571 1.585841 1.183609 1.401126 1.478581 1.563549 1.565103 1.802158 1.530122 1.591386 1.906421 2.157083 2.008418 2.231466 2.183596 2.277837 2.239269 2.287308 2.065113 1.507317 1.455325 1.970092 1.615648 1.430959 1.593668 1.480077 1.639500 1.268398 1.231153 1.293939 1.529923 1.136320 1.486657 1.557921 1.790623 1.696610 1.857765 1.661235 1.505080 1.657596 1.422286 2.080856 1.315689 1.746130 1.464050 1.560906 2.027059 2.051142 1.712430 2.307086 2.465623 2.540016 2.194248 2.085702 1.523900 1.728972 2.412853 2.278014 2.608095 2.181868 2.423257 2.323205 2.344397 2.523996 2.295688 2.444453 2.588438 2.703983 2.766651 2.878839 2.939108 2.647964 2.928559 3.024288 2.921052 2.949341 2.882514 3.019199 2.977867 2.807832 2.868341 2.831191 2.622392 2.638087 2.654413 2.891694 2.754376 2.740565 2.725208 2.702250 2.752732 2.635029 2.967564 3.191380 3.890872 4.830369 4.972241 4.920902 4.839526 57.408675 57.409886 57.397582 57.395852 57.388103 57.381325 80.072249 105.852004 105.849799 105.848219 105.845360 5.886724727637D+02 PT5472.500S 2018-03-29T02:53:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C H H H H H H H H H H H H H -0.422246 -0.449339 -0.421768 -0.237305 -0.476409 0.362061 -0.454615 -0.460896 -0.430605 0.238121 -0.810211 0.269686 0.176482 0.247796 0.270175 0.249032 0.239173 0.302736 0.375438 0.348363 0.339961 0.265714 0.239803 0.238854 0.00000 -10.02342 -9.96424 -9.96289 -9.95371 -9.94294 -9.91913 -0.96497 -0.95522 -0.92935 -0.91859 -0.86471 -0.73443 -0.67981 -0.63790 -0.61169 -0.56744 -0.53321 -0.48542 -0.47240 -0.45416 -0.44556 -0.43274 -0.42535 -0.40824 -0.39290 -0.37852 -0.36475 -0.35971 -0.35461 -0.34565 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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 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 -18.78971 -18.75962 -18.74977 -18.74851 -14.05009 -10.02342 -9.96424 -9.96289 -9.95371 -9.94294 -9.91913 -0.96497 -0.95522 -0.92935 -0.91859 -0.86471 -0.73443 -0.67981 -0.63790 -0.61169 -0.56744 -0.53321 -0.48542 -0.47240 -0.45416 -0.44556 -0.43274 -0.42535 -0.40824 -0.39290 -0.37852 -0.36475 -0.35971 -0.35461 -0.34565 -0.33199 -0.30949 -0.28203 -0.27631 -0.25927 -0.23891 -0.22381 -0.22005 -0.20952 -0.04531 0.00346 0.03110 0.05808 0.07194 0.08740 0.09339 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0.40972 1.13234 0.85950 0.94447 0.90743 1.05433 1.10670 1.28171 0.26253 0.38871 0.50441 1.13250 0.85923 0.96705 0.87424 1.30318 1.03487 1.04670 0.44952 0.36255 0.26391 1.15922 0.83107 0.82505 0.72871 0.96383 1.13292 0.99946 0.11086 0.46016 0.20812 1.17445 0.81390 0.74252 0.43932 0.77124 0.89910 0.86639 -0.04198 -0.01126 -0.01499 1.17441 0.81417 0.73990 0.65017 0.74491 0.96380 0.87388 0.07931 0.25686 0.13569 1.17443 0.81416 0.74153 0.64381 0.96527 0.75761 0.85625 0.28314 0.08514 0.11892 1.17439 0.81420 0.73850 0.64977 0.94881 0.75253 0.88854 0.22410 0.07241 0.15196 1.17460 0.81422 0.79651 0.23829 0.87121 0.74421 0.84830 0.09593 0.13674 0.05508 1.17419 0.81433 0.72658 0.71522 0.90199 0.93625 0.89986 0.18892 0.23521 0.17700 0.51291 0.21383 0.51636 0.31938 0.51360 0.23051 0.51348 0.24623 0.51313 0.26711 0.51378 0.23811 0.49600 0.21322 0.47564 0.14832 0.48704 0.16508 0.47577 0.15541 0.50314 0.23713 0.50320 0.23861 0.51070 0.27678 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 O O O O N C C C C C C H H H H H H H H H H H H H -0.428510 -0.459872 -0.442113 -0.293740 -0.419395 0.361307 -0.433105 -0.440258 -0.415201 0.224893 -0.769554 0.273258 0.164262 0.255894 0.240289 0.219754 0.248115 0.290783 0.376042 0.347876 0.368821 0.259728 0.258199 0.212526 0.00000 -1.16874395e+00 1.48204218e+00 -1.03335499e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9707 3.7670 -2.6265 5.4693 -75.2487 -72.3326 -62.3239 -1.6471 8.3312 -1.3678 -5.2803 -2.3642 7.6445 -1.6471 8.3312 -1.3678 -38.6760 30.4786 6.5092 -14.9250 9.5379 -5.6815 2.6706 7.8067 -6.7249 -5.5651 -1444.1627 -735.0272 -351.5936 -98.2054 34.1658 -105.1743 11.4127 -29.8859 26.4143 -334.6696 -295.4891 -170.4549 21.1569 -23.6180 -38.1472 0 -591.357678 5.008E-9 9.894E-6 -3.9257751,-1.7577202,5.6834953,-1.2245638,6.1940376,-1.0168945 C01 [X(C6H13N1O4)] -1.168744 1.4820422 -1.033355 @ 0.000012465 0.000009470 -0.000000404 0.000010064 0.000008955 -0.000004893 -0.000007219 -0.000000509 0.000010019 0.000006289 0.000014892 -0.000015474 0.000013232 -0.000008974 0.000008359 -0.000008067 0.000021348 -0.000011559 -0.000015547 -0.000013286 -0.000012208 -0.000003823 -0.000017028 -0.000005867 0.000009058 0.000012955 0.000008998 -0.000011412 -0.000020457 0.000025291 0.000014301 -0.000001165 0.000005564 -0.000010905 -0.000001976 -0.000000256 -0.000003802 -0.000006319 -0.000005122 0.000009400 0.000002228 -0.000011880 0.000007217 0.000007684 -0.000004504 0.000004729 -0.000004358 0.000005764 -0.000003250 0.000002480 -0.000003607 0.000004635 -0.000002810 0.000002766 0.000003764 -0.000012591 -0.000006469 -0.000002422 -0.000001799 -0.000020711 -0.000001076 0.000012093 0.000000917 -0.000011667 -0.000001199 0.000014937 -0.000003483 0.000001967 0.000015061 -0.000012480 -0.000001601 0.000005278 150.06849999999997 AuxInfo=1/0/N:11,7,8,9,10,6,5,1,2,3,4/E:(2,3,4)(8,9,10)/CRV:5.3,11.1/rA:24OOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s6;s4s5;s10;s7;s7;s8;s8;s9;s9;s5;s1;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000285324 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,5,1,2,3,4/E:(2,3,4)(8,9,10)/CRV:5.3,11.1/rA:24OOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s6;s4s5;s10;s7;s7;s8;s8;s9;s9;s5;s1;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18914.inp" -scrdir="/scratch/" chk=000285324-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 000285324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 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 (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| 0.000201 0.000055 0.130546 0.035275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.782276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.4648054808 136 316 136 44 44 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 24 24 24 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 0 150.06849999999997 AuxInfo=1/0/N:11,7,8,9,10,6,5,1,2,3,4/E:(2,3,4)(8,9,10)/CRV:5.3,11.1/rA:24OOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s6;s4s5;s10;s7;s7;s8;s8;s9;s9;s5;s1;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847844 0.000000 4.072793 5.020047 0.000000 5.482467 4.809562 2.849972 0.000000 3.714619 3.151271 2.918877 2.339477 0.000000 2.507911 2.525034 2.521017 2.997234 1.488167 0.000000 1.455870 2.843524 3.160963 4.373289 2.438026 1.565258 0.000000 2.804955 1.477514 3.812582 3.671518 2.502833 1.554021 2.558697 0.000000 3.188773 3.812333 1.454986 2.867623 2.559470 1.562677 2.551056 2.500066 0.000000 5.003942 4.235755 3.096450 1.274931 1.383211 2.579252 3.742009 3.402427 3.066611 0.000000 6.150735 5.185775 4.388436 2.444305 2.462469 3.904077 4.802318 4.660636 4.553629 1.526797 0.000000 2.061692 3.934734 2.730508 4.544454 2.880776 2.188690 1.102062 3.469875 2.611440 4.000226 5.025820 0.000000 2.118860 2.843121 3.976420 4.742681 2.490725 2.207955 1.114247 3.021796 3.490566 3.847035 4.598480 1.801289 0.000000 2.667349 2.048659 4.025358 4.359704 3.440665 2.184935 2.918827 1.101454 2.585446 4.302808 5.658791 3.727152 3.609967 0.000000 3.902787 2.141862 4.103109 3.210014 2.668301 2.192239 3.507013 1.106505 2.870859 3.136415 4.349223 4.336255 3.890493 1.798597 0.000000 4.007518 4.044595 2.120182 2.579191 2.997893 2.201011 3.492023 2.579563 1.106760 3.151296 4.671704 3.696701 4.359502 2.590103 2.547707 0.000000 2.742784 4.016468 2.059520 3.965368 3.442280 2.157087 2.591136 2.838899 1.104315 4.133666 5.598532 2.563102 3.681351 2.523179 3.443896 1.804814 0.000000 3.804395 3.267741 3.652167 3.219309 1.023763 2.138392 2.474479 3.065936 3.404147 2.055731 2.543776 2.933343 2.071171 4.039408 3.368837 3.971523 4.151044 0.000000 0.995869 2.134380 4.745018 5.704860 3.859446 2.739056 1.985228 2.525516 3.682995 5.169133 6.256007 2.870659 2.307972 2.422982 3.614500 4.326057 3.361799 3.892246 0.000000 3.560005 0.989299 5.323375 4.686201 2.960876 2.830927 3.229986 2.034358 4.261882 3.944546 4.644590 4.294222 2.943217 2.875721 2.356698 4.470206 4.662603 2.899818 2.910046 0.000000 4.838608 5.322551 0.994934 2.091072 2.847069 2.871932 3.796501 4.073587 1.977638 2.566656 3.782820 3.490258 4.465851 4.437833 4.112920 2.231323 2.843971 3.653963 5.403468 5.486076 0.000000 6.773587 6.142551 4.454077 2.757806 3.182200 4.553812 5.367654 5.507394 4.947147 2.155589 1.103610 5.377401 5.225572 6.438706 5.234780 5.100976 5.989883 3.277459 7.007657 5.665699 3.748688 0.000000 6.875994 5.509074 5.171797 2.741621 3.196841 4.554767 5.614409 5.014953 5.187480 2.153582 1.103493 5.955425 5.416364 6.020604 4.480851 5.095747 6.259072 3.359621 6.868757 4.889870 4.486247 1.775017 0.000000 6.015069 5.039217 4.899101 3.369619 2.582494 4.063261 4.661262 4.812597 4.998757 2.217934 1.103773 4.937951 4.208900 5.865807 4.666261 5.284849 5.954990 2.213467 6.061577 4.388361 4.465912 1.794992 1.795712 0.000000 C6H13NO4 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 0 150.06849999999997 AuxInfo=1/0/N:11,7,8,9,10,6,5,1,2,3,4/E:(2,3,4)(8,9,10)/CRV:5.3,11.1/rA:24OOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s6;s4s5;s10;s7;s7;s8;s8;s9;s9;s5;s1;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4796358 0.7702635 0.6335509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4097 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.082214125331 -590.982007972352 0.100206152979 -591.254904307442 -0.272896335090 -591.259501011686 -0.004596704244 -591.352929507933 -0.093428496246 -591.357365157984 -0.004435650051 -591.357623103470 -0.000257945486 -591.357693294437 -0.000070190967 -591.357694765980 -0.000001471543 -591.357656884450 0.000037881530 -591.357657109007 -0.000000224557 -591.357657093662 0.000000015345 -591.357657116212 -0.000000022550 -591.357657116485 -0.000000000272 -591.357657116737 -0.000000000252 -591.357657116763 -0.000000000027 -591.357657116763 0.000000000001 -591.357657117 17 5.886725239273e+02 -2.772825358936e+03 8.993303724111e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691284. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.40D-15 1.33D-09 XBig12= 1.10D+02 3.53D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.40D-15 1.33D-09 XBig12= 2.28D+01 8.00D-01. 72 vectors produced by pass 2 Test12= 5.40D-15 1.33D-09 XBig12= 6.44D-02 2.75D-02. 72 vectors produced by pass 3 Test12= 5.40D-15 1.33D-09 XBig12= 2.00D-05 4.99D-04. 37 vectors produced by pass 4 Test12= 5.40D-15 1.33D-09 XBig12= 1.10D-09 3.41D-06. 4 vectors produced by pass 5 Test12= 5.40D-15 1.33D-09 XBig12= 7.36D-14 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.878 -1.879 80.943 -0.187 5.620 74.340 159.951 5.825 132.195 10.628 17.089 128.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.900S 2018-03-29T02:57:13.000+02:00 -18.78973 -18.75962 -18.74977 -18.74851 -14.05006 -10.02341 -9.96423 -9.96289 -9.95371 -9.94294 -9.91913 -0.96497 -0.95523 -0.92935 -0.91858 -0.86470 -0.73442 -0.67981 -0.63790 -0.61169 -0.56744 -0.53321 -0.48542 -0.47240 -0.45416 -0.44556 -0.43273 -0.42535 -0.40824 -0.39290 -0.37852 -0.36475 -0.35971 -0.35461 -0.34565 -0.33198 -0.30950 -0.28203 -0.27630 -0.25927 -0.23891 -0.22381 -0.22005 -0.20952 -0.04530 0.00346 0.03110 0.05807 0.07194 0.08740 0.09338 0.10536 0.11404 0.11779 0.13135 0.13559 0.14435 0.15003 0.15510 0.16497 0.17083 0.18936 0.19666 0.19972 0.21484 0.22531 0.24096 0.24933 0.26079 0.27098 0.29794 0.30711 0.32810 0.34048 0.35790 0.37348 0.37565 0.39008 0.40281 0.40422 0.41172 0.43090 0.46755 0.48615 0.50318 0.54335 0.60469 0.61722 0.62673 0.63614 0.64608 0.65714 0.73345 0.76536 0.78695 0.80565 0.81352 0.82047 0.82518 0.84572 0.86457 0.89539 0.94381 0.94842 0.95647 0.97599 1.00584 1.02795 1.04721 1.05232 1.08291 1.09079 1.10960 1.12150 1.15498 1.16685 1.20815 1.21971 1.25473 1.29120 1.42604 1.61259 1.66624 1.72857 1.75260 22.36786 22.44443 22.56810 22.57454 22.59745 22.64017 31.48067 41.44977 41.50446 41.51708 41.54753 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 O O O O N C C C C C C H H H H H H H H H H H H H -0.428500 -0.459899 -0.442090 -0.293754 -0.419405 0.361031 -0.433207 -0.440000 -0.415167 0.224973 -0.769491 0.273288 0.164293 0.255865 0.240227 0.219774 0.248120 0.290763 0.376044 0.347875 0.368829 0.259733 0.258192 0.212509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.052457 -0.112024 -0.073261 -0.293754 -0.128642 0.361031 0.004374 0.056091 0.052726 0.224973 -0.039058 0.00000 7.11020023e-01 -1.96596542e+00 -5.10144061e-01 1.01878291e+02 -1.87904589e+00 8.09428297e+01 -1.86699354e-01 5.61984522e+00 7.43397648e+01 -16.9967 -9.6654 -0.0006 0.0008 0.0009 6.3957 21.1323 48.6572 79.1257 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 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 19.2806 48.4655 79.0743 107.4218 120.2473 140.2515 171.9124 217.8773 252.3615 282.3368 312.6453 318.9775 357.7508 377.3770 397.7462 499.6916 547.2413 591.1770 600.7939 618.8268 657.8499 678.9217 803.8430 863.1533 878.3203 929.8739 947.3795 960.2979 993.5607 1015.8000 1016.2163 1040.0413 1074.9569 1095.7003 1156.4470 1190.6069 1212.9338 1260.0636 1277.9085 1322.2884 1355.2743 1366.2399 1370.8825 1385.6419 1388.9573 1391.4080 1447.0851 1451.1553 1460.1743 1466.2199 1466.9749 1485.9671 1606.6916 2918.9472 2997.2671 2998.0112 3010.6854 3069.6852 3086.0733 3099.5926 3099.7327 3100.2865 3486.9000 3494.6747 3507.2146 3578.7084 3.3601 1.3910 2.9917 4.5689 2.9893 3.3051 6.3813 3.4784 3.8071 2.5058 1.5237 2.4619 2.8589 3.9662 4.2569 2.8570 2.2062 2.0407 1.3311 1.4980 1.1152 3.4023 4.2381 2.9500 2.1775 2.3909 2.4238 2.3219 1.9655 3.5208 3.5490 1.6538 2.3629 1.6868 1.8050 2.1785 1.2722 1.5131 2.1498 1.3433 1.2392 1.2215 1.2210 1.2200 1.2138 1.1961 1.0459 1.1016 1.0907 1.0890 1.1039 1.7391 5.0084 1.0703 1.0363 1.0589 1.0634 1.1053 1.0932 1.1001 1.1017 1.0989 1.0653 1.0652 1.0763 1.0664 0.0007 0.0019 0.0110 0.0311 0.0255 0.0383 0.1111 0.0973 0.1429 0.1177 0.0878 0.1476 0.2156 0.3328 0.3968 0.4203 0.3893 0.4202 0.2831 0.3380 0.2843 0.9240 1.6135 1.2949 0.9897 1.2180 1.2817 1.2616 1.1432 2.1405 2.1594 1.0540 1.6087 1.1931 1.4223 1.8195 1.1028 1.4155 2.0685 1.3838 1.3411 1.3434 1.3520 1.3801 1.3797 1.3644 1.2904 1.3668 1.3701 1.3793 1.3997 2.2625 7.6176 5.3731 5.4853 5.6076 5.6793 6.1364 6.1341 6.2270 6.2367 6.2233 7.6314 7.6647 7.8005 8.0468 14.7956 4.4801 2.3029 1.3955 8.9305 12.3156 1.1627 12.3715 5.4791 14.5287 132.2148 4.9909 30.4982 2.8164 2.5983 6.2336 51.8480 54.1199 64.6079 93.1817 182.4850 7.4303 2.8556 23.6557 32.6545 15.1929 117.1001 2.0609 27.0652 21.2559 123.0326 16.4271 15.1051 19.3654 49.5365 14.9328 37.0189 9.6443 48.8838 13.5304 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