Gaussian 09 GINC-KIMIK2073 CBGUSER 000237040 EM64L-G09RevD.01 10-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 134.0691 0 1 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16862.inp" -scrdir="/scratch/" chk=000237040.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 20 10 21 10 5 8 9 6 10 11 7 12 13 8 14 15 16 17 18 19 1.42 0.9985 1.372 0.9955 1.2095 1.5007 1.5006 1.4884 1.5382 1.5296 1.1176 1.5446 1.1028 1.1055 1.5514 1.1088 1.1042 1.1151 1.1035 1.1039 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 5 5 8 4 4 4 6 6 10 5 5 5 7 7 12 1 1 1 6 6 8 4 4 4 7 7 15 4 4 4 17 17 18 2 2 3 1 2 4 4 4 5 5 5 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 20 21 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 6 8 14 8 14 14 7 15 16 15 16 16 17 18 19 18 19 19 3 5 5 110.9103 113.0003 106.8696 112.0653 112.8405 108.3068 104.2743 112.5557 109.9562 112.3343 109.1005 104.9592 110.8537 113.2116 111.3157 110.604 106.0129 111.1575 110.6547 102.8016 105.6476 113.3233 113.3916 108.9115 113.0143 106.7002 111.6478 109.8523 106.5501 109.056 108.4711 115.1958 106.6416 108.7005 108.4428 120.0665 109.4866 130.4273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 20 20 20 21 21 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 10 10 10 11 11 11 4 4 6 6 11 11 5 5 5 12 12 12 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 8 14 3 5 6 10 11 6 10 11 7 15 16 7 15 16 17 18 19 17 18 19 7 12 13 7 12 13 7 12 13 2 3 2 3 2 3 1 8 14 1 8 14 1 8 14 4 15 16 4 15 16 4 15 16 55.4441 -61.6192 176.9978 -3.7544 177.6931 19.1448 -97.928 143.9538 -104.9524 137.9747 19.8566 -6.7969 -131.491 111.7298 116.8229 -7.8713 -124.6504 -61.8196 -177.5939 60.6864 177.483 61.7088 -60.011 -23.8485 96.444 -144.573 89.5069 -150.2007 -31.2176 -148.7887 -28.4962 90.4868 -106.5072 75.1386 137.5677 -40.7866 13.9547 -164.3996 -101.1453 18.9337 143.6662 138.8691 -101.052 23.6806 21.2855 141.3645 -93.903 112.5441 -121.9628 -3.9849 -7.8643 117.6288 -124.3933 -132.5542 -7.0612 110.9168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3308 LenP2D= 11994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.99D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00320 0.00507 0.00611 0.00765 0.01647 0.02061 0.02704 0.03431 0.04297 0.04633 0.04975 0.05232 0.05537 0.05844 0.05903 0.06174 0.06864 0.06925 0.07283 0.07550 0.07991 0.08140 0.09531 0.13659 0.15309 0.15556 0.15844 0.16012 0.16126 0.17677 0.19782 0.20331 0.23044 0.23743 0.25707 0.26501 0.27580 0.28879 0.29416 0.31552 0.31848 0.32100 0.32725 0.32815 0.33002 0.33164 0.33258 0.33304 0.33355 0.33766 0.38429 0.45956 0.48465 0.48854 0.50410 0.87562 RFO step: Lambda=-1.01514870D-07. 1 2 0.00087178 0.00000041 0.00000786 0.00000786 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.75915 1.89094 2.63422 1.88328 2.37709 2.81054 2.80132 2.76538 2.93164 2.89466 2.09254 2.94041 2.08724 2.08276 2.92702 2.08286 2.11270 2.08692 2.08648 2.08773 2.11366 1.89942 1.91477 1.93102 2.06450 2.06830 1.83682 1.83316 1.95966 1.96586 1.96312 1.90118 1.82446 1.89919 1.98312 1.91780 1.94312 1.89480 1.97298 1.97911 1.82905 1.78767 1.95687 1.94269 1.82722 1.94553 1.94717 1.92157 1.92927 1.89296 1.92127 1.91453 1.97634 1.87805 1.88793 1.88276 2.12508 1.95440 2.20151 0.67397 -1.35110 2.80999 -0.03829 3.03621 0.01460 -2.06395 2.15571 -2.45377 1.75087 -0.31266 0.36219 -1.71480 2.44924 2.82892 0.75193 -1.36722 -0.85586 -2.91921 1.25980 3.01186 0.94851 -1.15567 -0.38356 1.66466 -2.50539 1.60409 -2.63088 -0.51775 -2.52244 -0.47422 1.63891 -1.65532 1.41562 2.63799 -0.57425 0.44731 -2.76493 -1.54457 0.59140 2.67569 2.70322 -1.44398 0.64030 0.60343 2.73941 -1.45949 1.54945 -2.64064 -0.54956 -0.58236 1.51073 -2.68138 -2.67654 -0.58345 1.50762 -0.00009 -0.00006 -0.00004 -0.00001 0.00007 0.00009 0.00008 0.00005 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00014 -0.00002 0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00005 -0.00001 0.00012 -0.00003 0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00001 -0.00020 0.00015 0.00005 0.00017 0.00008 -0.00003 0.00009 -0.00005 0.00000 0.00000 -0.00001 0.00005 0.00012 -0.00006 0.00005 -0.00006 -0.00009 -0.00003 -0.00006 -0.00006 0.00008 0.00010 -0.00001 0.00016 -0.00004 0.00002 0.00006 -0.00008 -0.00010 0.00001 0.00005 0.00003 -0.00009 0.00000 -0.00001 0.00007 -0.00012 0.00002 0.00040 0.00036 0.00046 0.00023 -0.00012 0.00100 0.00096 0.00094 0.00058 0.00055 0.00053 -0.00120 -0.00134 -0.00119 -0.00075 -0.00089 -0.00074 0.00039 0.00045 0.00041 -0.00005 0.00001 -0.00003 -0.00039 -0.00025 -0.00032 -0.00030 -0.00015 -0.00023 -0.00031 -0.00017 -0.00024 0.00021 -0.00016 0.00019 -0.00018 0.00020 -0.00017 -0.00027 -0.00032 -0.00023 -0.00047 -0.00051 -0.00043 -0.00035 -0.00039 -0.00031 0.00088 0.00096 0.00081 0.00091 0.00098 0.00084 0.00075 0.00083 0.00068 -0.00008 -0.00008 -0.00017 -0.00001 0.00009 0.00028 0.00024 0.00005 -0.00012 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00006 -0.00007 0.00015 -0.00009 -0.00007 -0.00022 -0.00007 0.00013 0.00008 0.00012 0.00005 0.00007 -0.00010 -0.00004 0.00006 -0.00003 0.00010 0.00015 -0.00002 -0.00003 0.00003 -0.00024 -0.00003 0.00002 0.00004 -0.00008 0.00000 0.00004 0.00011 -0.00009 0.00006 0.00000 -0.00002 -0.00006 -0.00004 0.00016 -0.00010 0.00017 0.00003 0.00025 -0.00018 -0.00002 0.00031 0.00029 0.00031 0.00035 0.00033 0.00036 -0.00015 -0.00005 -0.00014 -0.00009 0.00001 -0.00008 -0.00050 -0.00051 -0.00041 -0.00047 -0.00048 -0.00038 -0.00035 -0.00034 -0.00040 -0.00058 -0.00057 -0.00063 -0.00026 -0.00025 -0.00031 0.00061 0.00078 0.00075 0.00093 0.00046 0.00064 0.00008 0.00030 0.00002 -0.00001 0.00022 -0.00007 0.00002 0.00024 -0.00004 0.00012 0.00008 0.00008 -0.00007 -0.00011 -0.00011 0.00002 -0.00001 -0.00001 -0.00021 -0.00010 -0.00012 -0.00002 0.00006 0.00025 0.00027 0.00011 -0.00014 0.00012 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00017 0.00021 0.00002 0.00030 -0.00003 -0.00007 -0.00013 -0.00013 0.00013 0.00007 0.00011 0.00012 0.00019 -0.00017 0.00001 0.00000 -0.00012 0.00007 0.00008 -0.00008 0.00007 0.00012 -0.00025 0.00018 -0.00003 0.00004 -0.00003 -0.00009 -0.00006 0.00012 -0.00004 0.00008 -0.00009 -0.00003 -0.00007 0.00003 0.00004 -0.00008 0.00058 0.00039 0.00070 0.00005 -0.00014 0.00130 0.00125 0.00126 0.00093 0.00088 0.00089 -0.00134 -0.00139 -0.00132 -0.00083 -0.00088 -0.00081 -0.00011 -0.00005 0.00001 -0.00053 -0.00048 -0.00042 -0.00074 -0.00058 -0.00072 -0.00088 -0.00072 -0.00086 -0.00057 -0.00042 -0.00055 0.00083 0.00063 0.00093 0.00073 0.00066 0.00047 -0.00019 -0.00001 -0.00021 -0.00047 -0.00029 -0.00050 -0.00033 -0.00015 -0.00035 0.00100 0.00104 0.00089 0.00083 0.00087 0.00072 0.00077 0.00082 0.00067 2.75893 1.89084 2.63411 1.88326 2.37715 2.81079 2.80160 2.76549 2.93150 2.89478 2.09248 2.94044 2.08727 2.08274 2.92704 2.08286 2.11270 2.08692 2.08650 2.08775 2.11365 1.89926 1.91499 1.93104 2.06480 2.06827 1.83675 1.83303 1.95953 1.96599 1.96319 1.90129 1.82458 1.89938 1.98295 1.91781 1.94311 1.89468 1.97305 1.97920 1.82897 1.78774 1.95698 1.94244 1.82740 1.94550 1.94721 1.92154 1.92918 1.89290 1.92140 1.91449 1.97642 1.87796 1.88791 1.88269 2.12511 1.95444 2.20142 0.67455 -1.35071 2.81070 -0.03824 3.03606 0.01590 -2.06270 2.15697 -2.45283 1.75175 -0.31177 0.36085 -1.71619 2.44792 2.82809 0.75104 -1.36803 -0.85597 -2.91926 1.25980 3.01133 0.94804 -1.15609 -0.38430 1.66408 -2.50611 1.60321 -2.63160 -0.51860 -2.52301 -0.47463 1.63836 -1.65449 1.41626 2.63892 -0.57352 0.44798 -2.76446 -1.54477 0.59139 2.67548 2.70275 -1.44428 0.63981 0.60310 2.73926 -1.45984 1.55045 -2.63959 -0.54867 -0.58153 1.51161 -2.68065 -2.67577 -0.58263 1.50829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.003336 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324150e-07 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 20 10 21 10 5 8 9 6 10 11 7 12 13 8 14 15 16 17 18 19 1.4601 1.0006 1.394 0.9966 1.2579 1.4873 1.4824 1.4634 1.5514 1.5318 1.1073 1.556 1.1045 1.1021 1.5489 1.1022 1.118 1.1043 1.1041 1.1048 1.1185 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 5 5 8 4 4 4 6 6 10 5 5 5 7 7 12 1 1 1 6 6 8 4 4 4 7 7 15 4 4 4 17 17 18 2 2 3 1 2 4 4 4 5 5 5 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 20 21 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 6 8 14 8 14 14 7 15 16 15 16 16 17 18 19 18 19 19 3 5 5 108.829 109.7085 110.6391 118.2871 118.5049 105.2423 105.0325 112.2802 112.6357 112.4783 108.9296 104.5339 108.8157 113.6245 109.8817 111.3323 108.5638 113.0437 113.3948 104.7971 102.4258 112.1202 111.3081 104.692 111.4709 111.5643 110.0977 110.539 108.4584 110.0809 109.6943 113.2358 107.6045 108.1707 107.8741 121.7579 111.9791 126.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 20 20 20 21 21 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 10 10 10 11 11 11 4 4 6 6 11 11 5 5 5 12 12 12 13 13 13 1 1 1 6 6 6 14 14 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 10 10 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 8 14 3 5 6 10 11 6 10 11 7 15 16 7 15 16 17 18 19 17 18 19 7 12 13 7 12 13 7 12 13 2 3 2 3 2 3 1 8 14 1 8 14 1 8 14 4 15 16 4 15 16 4 15 38.6158 -77.4121 161.0007 -2.1936 173.9619 0.8368 -118.2553 123.513 -140.5905 100.3174 -17.9143 20.7519 -98.251 140.331 162.0852 43.0822 -78.3358 -49.037 -167.2584 72.181 172.5671 54.3457 -66.2149 -21.9762 95.378 -143.5485 91.9076 -150.7382 -29.6647 -144.525 -27.1707 93.9027 -94.8428 81.1092 151.1456 -32.9024 25.6293 -158.4187 -88.4976 33.8849 153.3059 154.8832 -82.7342 36.6868 34.5739 156.9564 -83.6226 88.7771 -151.2973 -31.4877 -33.3668 86.5587 -153.6316 -153.3547 -33.4292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790039 0.000000 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-0.12429 0.00024 -0.06877 -0.16293 -0.38067 0.05023 -0.01119 -0.03164 0.27704 -0.09028 -0.16160 0.36122 -0.12852 -0.17873 0.05628 -0.17244 -0.19148 0.35329 -0.34559 0.08248 -0.07608 0.44200 0.47270 -0.51653 0.16225 0.26864 0.63533 0.04002 -0.09891 -0.09900 -0.18428 0.14321 -0.31400 -0.45454 0.00455 0.00889 -0.00221 -0.00436 0.00124 0.01037 -0.00081 0.00235 -0.01339 -0.01527 0.00042 -0.00042 0.00097 0.00015 -0.00069 -0.00002 0.00114 -0.00012 -0.00003 0.00010 -0.00665 -0.00956 -0.00259 -0.00003 -0.00354 -0.01843 -0.00440 0.03254 -0.05940 0.00939 0.01317 -0.06314 0.08792 -0.00294 0.06925 0.03174 -0.00278 0.02328 -0.02953 0.02174 0.04763 -0.02593 -0.00949 -0.04701 -0.00118 -0.08451 0.02053 -0.00237 0.01097 -0.00423 0.08744 0.23303 -0.06359 -0.08924 -0.36657 0.88897 0.35238 -0.10559 -0.02547 -0.10093 -0.38335 0.09714 -0.38752 0.10591 0.29826 -0.44852 0.04871 0.42539 0.64415 -0.14149 0.74824 0.36210 -0.15333 -0.15926 0.36165 0.21919 0.10540 0.04303 -0.15442 -0.52593 -0.41817 -0.04630 0.11405 -0.29111 0.02152 -0.14890 -0.07290 -0.43613 -0.30756 0.36401 0.16850 0.09774 0.01816 0.20795 0.03021 0.04352 -0.36110 0.31816 0.37357 -0.39870 0.08533 0.24359 0.35092 0.31185 0.01876 0.30809 -1.26061 -1.30029 -0.15607 0.03155 -1.79520 0.68519 0.08528 -0.79020 -1.57987 -0.00533 0.21564 -0.45256 -0.00453 -0.31164 -0.06514 0.21841 0.00212 -0.04334 0.01906 0.00370 0.02089 0.02098 -0.01039 -0.01538 -0.04686 -0.02235 0.00033 -0.00006 -0.00002 0.00001 0.00037 0.00008 0.00001 -0.00003 0.00001 -0.00002 0.07386 0.10147 0.00616 -0.01335 -0.03938 0.06255 0.06347 0.15972 0.02142 0.12708 -0.03273 0.04856 -0.04996 -0.03533 0.03231 0.01327 -0.01742 -0.00633 -0.08373 0.04897 0.07927 -0.02312 -0.04336 0.07351 -0.00196 0.01543 -0.01358 0.00042 0.01840 0.00327 0.19581 -0.00039 0.04080 -0.00740 0.03371 -0.05377 -0.00666 0.01360 -0.00880 0.02138 -0.01256 0.01022 -0.01712 0.00768 -0.03079 -0.03106 -0.06295 0.05542 0.01385 0.04956 0.04210 -0.02760 -0.01262 -0.00288 0.00547 0.00685 0.02549 -0.09308 0.01800 -0.00622 -0.00108 -0.00284 0.00102 -0.04103 0.06658 -0.03603 0.14176 0.16638 -0.06634 -0.11406 0.24150 0.00312 -0.07145 -0.00782 0.26606 -0.01553 -0.30048 -0.68535 -0.02712 0.09537 0.35004 -0.04326 0.01700 -0.27694 -0.00608 0.47244 -0.08775 -0.18061 0.21455 -0.42328 0.38099 -0.11006 -0.40258 0.07288 -0.34084 0.23465 0.12218 -0.28255 0.21696 -0.29663 -0.38597 0.19184 -0.01293 0.00733 0.00246 0.00226 -0.00046 0.00201 -0.00167 -0.02262 -0.01297 0.00988 0.00036 -0.00005 0.00001 -0.00010 -0.00066 0.00153 0.00017 0.00003 0.00010 0.00033 0.01026 -0.00434 -0.00111 -0.00860 -0.01625 0.02298 0.02843 0.07093 0.00687 0.07331 -0.01944 0.03673 -0.02104 -0.02276 0.02637 0.00426 -0.01107 -0.00579 -0.04345 0.04978 0.06348 -0.01858 -0.03595 0.07275 -0.00134 0.03143 0.00425 0.00917 0.05064 -0.00632 1.31918 0.11676 0.29766 -0.14412 0.30725 -0.40147 -0.12101 0.19355 -0.08495 0.24029 -0.23324 0.12900 -0.39494 -0.05331 -0.35528 -0.17660 -0.48877 0.22842 -0.03265 0.30463 0.48319 -0.04604 -0.21660 0.01260 -0.21900 -0.21880 -0.05753 -0.28215 -0.13866 0.27562 0.28113 -0.09295 0.09498 -0.25338 0.18865 -0.26518 -0.18318 0.35461 0.10062 -0.20440 -0.18443 0.09631 0.02880 0.02675 -0.19973 0.30989 0.76080 1.40098 0.52183 -0.07143 -1.23339 -0.10782 -0.43624 0.02551 -0.03004 -0.31896 -0.17544 0.23496 -0.40455 -0.09101 -0.16373 -0.21803 -0.05602 -0.28779 -0.03788 0.41682 0.42074 -0.23810 -0.08014 0.35082 0.31678 -0.18333 -0.00156 -0.03842 -0.01872 -0.05583 -0.03380 0.03393 0.00809 -0.00240 -0.00021 -0.00024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13226 0.85955 0.94070 0.88892 1.15518 1.19053 1.12534 0.37250 0.42441 0.34593 1.13232 0.85941 0.95296 0.87481 1.01703 1.24740 1.19964 0.22057 0.48169 0.42694 1.13242 0.85926 0.97021 0.83045 1.28126 1.05293 1.08732 0.44258 0.31139 0.26170 1.15950 0.83077 0.84105 0.75315 0.96820 0.89899 1.11243 0.17056 0.06573 0.30332 1.17436 0.81402 0.73526 0.60655 0.89741 0.83147 0.87213 0.09371 0.03168 0.13736 1.17428 0.81418 0.72634 0.63338 0.85298 0.91212 0.91454 0.08230 0.20993 0.20794 1.17445 0.81415 0.74807 0.51853 0.93833 0.80578 0.80721 0.21410 0.03779 0.05688 1.17436 0.81415 0.73700 0.63238 0.79897 0.89850 0.93308 0.08738 0.14369 0.22597 1.17430 0.81433 0.73676 0.69225 0.95181 0.82929 0.89763 0.24019 0.12541 0.19047 1.17465 0.81383 0.81790 0.19794 0.81800 0.76583 0.86066 0.06541 0.14131 0.13166 0.50752 0.22229 0.51400 0.25710 0.50718 0.22876 0.51806 0.23065 0.51507 0.26883 0.50829 0.23569 0.51336 0.25029 0.51341 0.24746 0.51700 0.27825 0.47096 0.16704 0.47167 0.15352 1.5721 -1.9964 2.3756 3.4786 -57.8114 -62.1171 -59.5337 7.9799 -5.1562 1.2721 2.0094 -2.2964 0.2870 7.9799 -5.1562 1.2721 48.6064 -21.0580 0.7420 13.9865 -7.1203 -7.5080 6.4450 -3.9355 6.7800 -6.8877 -717.4528 -641.4908 -290.2386 67.0782 -65.6772 19.8418 77.8822 20.8315 75.4542 -260.0263 -176.1944 -162.3852 27.8949 5.4147 -3.4854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756366 0.000000 2.887674 2.317604 0.000000 3.169072 3.161905 3.117098 0.000000 3.207646 2.426493 2.490236 1.487276 0.000000 2.516253 3.740183 2.980000 2.414927 1.551356 0.000000 1.460079 4.591237 3.341188 2.400276 2.457515 1.555996 0.000000 2.515336 4.486840 3.796115 1.482397 2.442077 2.420217 1.548914 0.000000 4.592079 3.566964 4.255046 1.463378 2.533032 3.685417 3.766787 2.531700 0.000000 3.384207 1.393971 1.257900 2.395861 1.531791 2.565592 3.288938 3.442409 3.343397 0.000000 4.277133 2.479485 3.322631 2.164937 1.107324 2.224064 3.379331 3.232195 2.638322 2.161726 0.000000 3.417159 4.432469 4.032247 2.952446 2.175308 1.104520 2.193177 2.845930 3.957068 3.450588 2.381168 0.000000 2.642108 3.874326 2.799299 3.330678 2.234241 1.102149 2.209879 3.383070 4.636462 2.684610 2.836585 1.791593 0.000000 2.041741 5.641285 4.357239 3.339196 3.407177 2.219812 1.102204 2.203347 4.579698 4.343171 4.191481 2.434599 2.736774 0.000000 3.417666 5.239585 4.808095 2.158853 3.044924 2.891911 2.199799 1.117991 2.736755 4.304620 3.550750 2.891211 3.942662 2.408929 0.000000 2.613908 5.026534 4.130664 2.149534 3.318579 3.369368 2.195220 1.104349 2.977479 4.004249 4.179992 3.903379 4.207357 2.729630 1.803139 0.000000 5.178922 2.948589 4.180564 2.114256 2.738345 4.162724 4.501021 3.457394 1.104119 3.161618 2.627866 4.503068 4.968842 5.414683 3.788363 3.884001 0.000000 4.881883 4.344305 4.814929 2.109900 3.450899 4.475455 4.207603 2.768908 1.104780 4.095363 3.714066 4.805939 5.436164 4.961255 2.953098 2.806808 1.782545 0.000000 5.196567 4.266920 5.082651 2.164256 2.959220 3.905326 4.117967 2.914862 1.118502 4.074096 2.753070 3.858353 4.926775 4.746711 2.687804 3.532181 1.800102 1.797254 0.000000 1.000642 3.970437 1.935923 3.013030 2.873143 2.559322 2.018956 2.842826 4.422527 2.629161 3.960093 3.619944 2.539922 2.864168 3.875202 2.978432 4.810238 4.776523 5.159808 0.000000 5.143233 0.996591 2.396039 3.928959 3.294541 4.492295 5.230302 5.192067 4.348615 1.968079 3.462119 5.280619 4.478891 6.300125 6.039218 5.595337 3.675552 4.989616 5.145439 4.246883 0.000000 1.6814271 1.2798772 0.8947888 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3308 LenP2D= 11996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.48D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.774202054881 -514.851774708897 -0.077572654016 -514.937041440924 -0.085266732027 -514.357664188774 0.579377252149 -514.933253243195 -0.575589054420 -515.000187337702 -0.066934094507 -515.000843206874 -0.000655869173 -515.000964150161 -0.000120943287 -515.000973244825 -0.000009094664 -515.001020967242 -0.000047722417 -515.001020817560 0.000000149681 -515.001021141246 -0.000000323686 -515.001021155579 -0.000000014332 -515.001021181061 -0.000000025482 -515.001021181140 -0.000000000079 -515.001021181146 -0.000000000006 -515.001021181159 -0.000000000013 -515.001021181 17 5.130334099700e+02 -2.375303047225e+03 7.625682411472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29212722. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.18512376e-01 -7.85455355e-01 9.34647488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005706218 0.025886253 -0.024686403 0.024656780 -0.010716544 0.008780470 -0.034350767 0.038725628 -0.052357593 -0.007382112 -0.007897727 0.020874113 0.007030254 0.003929579 -0.002675196 -0.004300607 0.001121666 0.012230690 -0.003433287 -0.003175689 0.005124242 0.002644620 -0.005125857 -0.014658590 0.009264411 -0.005111662 -0.013354406 0.024074386 -0.030367249 0.049340824 -0.004647326 0.000216736 -0.010611668 0.000292409 -0.003953515 0.001224333 -0.001722188 -0.001138744 -0.001493416 0.005298907 -0.003974825 0.001309694 0.003158792 -0.003749322 0.003681150 -0.005590268 0.003727035 0.005964730 0.000488581 0.000038202 0.000975918 -0.000716314 -0.000271946 0.000574060 -0.005370198 0.002520239 0.007970725 -0.000080647 -0.001631424 0.003191865 -0.003609209 0.000949165 -0.001405542 0.052357593 0.014530314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.015937771087 -515.015964870163 -0.000027099076 -515.015963733113 0.000001137050 -515.015965326492 -0.000001593379 -515.015965426798 -0.000000100306 -515.015965444252 -0.000000017454 -515.015965445475 -0.000000001223 -515.015965445503 -0.000000000028 -515.015965445503 0.000000000000 -515.015965446 9 5.126726460973e+02 -2.370514213201e+03 7.603897354334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29212235. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -18.825770 -18.779769 -18.731287 -14.002228 -10.046401 -9.957443 -9.949722 -9.921164 -9.921047 -9.909960 -1.030308 -0.949186 -0.907771 -0.855842 -0.718222 -0.686921 -0.625932 -0.595518 -0.534732 -0.519966 -0.474985 -0.461010 -0.436982 -0.425945 -0.411420 -0.388931 -0.384148 -0.368656 -0.359382 -0.352375 -0.341315 -0.328630 -0.321023 -0.317396 -0.289100 -0.269462 -0.241656 -0.200446 -0.169563 -0.064514 0.026125 0.066479 0.082472 0.093302 0.100964 0.108868 0.111672 0.125125 0.131870 0.142813 0.153681 0.163501 0.169656 0.179019 0.195145 0.212306 0.218256 0.223633 0.227640 0.234745 0.253967 0.258795 0.295904 0.312732 0.340114 0.345704 0.350017 0.362711 0.371919 0.396105 0.406663 0.414193 0.428430 0.437766 0.459818 0.469839 0.483259 0.506031 0.526329 0.573475 0.602366 0.639437 0.670786 0.719579 0.740818 0.779860 0.805322 0.832377 0.847678 0.851287 0.901955 0.923840 0.927730 0.949436 0.967382 0.991379 1.009803 1.030576 1.060854 1.093513 1.112745 1.128902 1.150091 1.168689 1.187267 1.237416 1.285902 1.388657 1.482374 1.604492 1.696864 1.781515 22.365624 22.480973 22.552060 22.583739 22.619027 22.653109 31.511865 41.444104 41.515622 41.559741 29.115950 29.117101 29.117994 22.049301 15.957418 15.957909 15.960568 15.957922 15.957907 15.956286 2.510675 2.831877 2.418579 1.836051 1.585070 1.592036 1.532982 1.773513 1.543291 1.670190 1.265057 1.359888 1.790087 1.872516 1.336340 1.505029 1.123503 1.725655 1.764191 1.362571 1.441346 1.526288 1.533451 1.326015 2.373348 2.187794 2.359491 2.266726 1.774407 2.365763 1.554754 1.390545 1.257374 1.490292 1.308098 1.830024 1.711173 1.349553 1.348882 1.330657 1.393092 1.870384 1.571068 1.369608 1.241193 1.569350 1.646043 1.298866 1.489844 1.818878 1.619131 1.463157 1.749354 1.442290 1.702816 1.946106 2.363988 2.489633 1.873417 1.840355 2.309224 2.506103 1.855179 2.189710 3.031068 1.869908 1.878572 2.056809 1.799893 2.312969 2.503511 2.600200 2.463279 2.440712 2.781364 2.725439 2.585579 2.897760 2.581432 2.924095 3.044654 2.856834 2.942139 2.887398 2.743518 2.941588 2.554064 2.742772 2.797519 2.789773 2.698050 2.699706 2.724097 2.746331 2.946604 2.710868 3.072663 2.826914 3.960932 4.740199 5.120438 5.068165 57.408635 57.404087 57.395972 57.409408 57.389295 57.372296 80.072963 105.853775 105.844677 105.844952 5.126726460973D+02 PT1149.100S 2018-01-10T13:14:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.435320 -0.412771 -0.229530 -0.103704 -0.193946 -0.527971 -0.115281 -0.445469 -0.652436 0.212813 0.270192 0.228900 0.264066 0.251290 0.216102 0.256025 0.236352 0.239129 0.204750 0.362001 0.374812 0.00000 -9.95744 -9.94972 -9.92116 -9.92105 -9.90996 -1.03031 -0.94919 -0.90777 -0.85584 -0.71822 -0.68692 -0.62593 -0.59552 -0.53473 -0.51997 -0.47498 -0.46101 -0.43698 -0.42594 -0.41142 -0.38893 -0.38415 -0.36866 -0.35938 -0.35237 -0.34132 -0.32863 -0.32102 -0.31740 -0.28910 -0.26946 -0.24166 -0.20045 -0.16956 -0.06451 0.02613 0.06648 0.08247 0.09330 0.10096 0.10887 0.11167 0.12512 0.13187 0.14281 0.15368 0.16350 0.16966 0.17902 0.19515 0.21231 0.21826 0.22363 0.22764 0.23474 0.25397 0.25879 0.29590 0.31273 0.34011 0.34570 0.35002 0.36271 0.37192 0.39610 0.40666 0.41419 0.42843 0.43777 0.45982 0.46984 0.48326 0.50603 0.52633 0.57347 0.60237 0.63944 0.67079 0.71958 0.74082 0.77986 0.80532 0.83238 0.84768 0.85129 0.90196 0.92384 0.92773 0.94944 0.96738 0.99138 1.00980 1.03058 1.06085 1.09351 1.11275 1.12890 1.15009 1.16869 1.18727 1.23742 1.28590 1.38866 1.48237 1.60449 1.69686 1.78151 22.36562 22.48097 22.55206 22.58374 22.61903 22.65311 31.51187 41.44410 41.51562 41.55974 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 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 -18.82577 -18.77977 -18.73129 -14.00223 -10.04640 -9.95744 -9.94972 -9.92116 -9.92105 -9.90996 -1.03031 -0.94919 -0.90777 -0.85584 -0.71822 -0.68692 -0.62593 -0.59552 -0.53473 -0.51997 -0.47498 -0.46101 -0.43698 -0.42594 -0.41142 -0.38893 -0.38415 -0.36866 -0.35938 -0.35237 -0.34132 -0.32863 -0.32102 -0.31740 -0.28910 -0.26946 -0.24166 -0.20045 -0.16956 -0.06451 0.02613 0.06648 0.08247 0.09330 0.10096 0.10887 0.11167 0.12512 0.13187 0.14281 0.15368 0.16350 0.16966 0.17902 0.19515 0.21231 0.21826 0.22363 0.22764 0.23474 0.25397 0.25879 0.29590 0.31273 0.34011 0.34570 0.35002 0.36271 0.37192 0.39610 0.40666 0.41419 0.42843 0.43777 0.45982 0.46984 0.48326 0.50603 0.52633 0.57347 0.60237 0.63944 0.67079 0.71958 0.74082 0.77986 0.80532 0.83238 0.84768 0.85129 0.90196 0.92384 0.92773 0.94944 0.96738 0.99138 1.00980 1.03058 1.06085 1.09351 1.11275 1.12890 1.15009 1.16869 1.18727 1.23742 1.28590 1.38866 1.48237 1.60449 1.69686 1.78151 22.36562 22.48097 22.55206 22.58374 22.61903 22.65311 31.51187 41.44410 41.51562 41.55974 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85949 0.94279 0.90702 1.11009 1.25721 1.08031 0.31873 0.48528 0.35084 1.13237 0.85935 0.95581 0.88807 1.01836 1.23394 1.19180 0.23795 0.47518 0.41828 1.13251 0.85920 0.97225 0.85720 1.26391 1.04678 1.07319 0.45446 0.31794 0.28517 1.15926 0.83112 0.81969 0.69959 0.93302 0.89965 1.21143 0.12417 0.05866 0.38822 1.17436 0.81408 0.73494 0.59971 0.88029 0.83786 0.88333 0.06297 0.02904 0.16472 1.17429 0.81420 0.72486 0.64995 0.84856 0.91105 0.91030 0.10426 0.21126 0.18066 1.17447 0.81412 0.74364 0.54586 0.93283 0.84373 0.75890 0.20788 0.04959 0.04738 1.17437 0.81421 0.73667 0.61606 0.78180 0.89330 0.95084 0.05418 0.09803 0.26380 1.17427 0.81439 0.73502 0.69075 0.94315 0.80714 0.93328 0.21394 0.09720 0.21806 1.17475 0.81387 0.81896 0.22213 0.80822 0.74664 0.84546 0.06511 0.13478 0.12997 0.51445 0.22926 0.51259 0.26495 0.50878 0.22202 0.51900 0.24636 0.51150 0.30408 0.51257 0.23101 0.51160 0.24733 0.51237 0.25529 0.50954 0.29128 0.46753 0.16524 0.47163 0.14956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.444085 -0.411123 -0.262616 -0.124803 -0.181278 -0.529377 -0.118412 -0.383263 -0.627207 0.240102 0.256282 0.222466 0.269198 0.234642 0.184414 0.256422 0.241074 0.232339 0.199181 0.367232 0.378812 0.00000 6.73441408e-01 -9.16685890e-01 1.11820283e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7117 -2.3300 2.8422 4.0542 -56.0883 -61.9730 -61.5744 4.3983 -7.0106 4.6925 3.7903 -2.0945 -1.6958 4.3983 -7.0106 4.6925 45.6980 -21.6045 -0.5923 9.5466 -6.3182 -6.1298 9.1057 -7.4404 5.5164 -5.8848 -726.0621 -641.4212 -269.6875 50.3744 -73.0283 23.5215 74.2670 -0.6266 60.9632 -267.2412 -192.7834 -159.5305 37.7243 -1.8817 9.8731 0 -515.0159654 7.485E-9 3.865E-5 2.8179618,-1.5571769,-1.2607849,3.2700464,-5.2121817,3.4887301 C01 [X(C6H11N1O3)] 0.6734414 -0.9166859 1.1182028 @ 0.000034023 -0.000014664 0.000061177 -0.000038272 0.000029185 -0.000035521 -0.000043588 0.000054880 -0.000031914 0.000045683 -0.000058550 -0.000016953 0.000025739 0.000147057 0.000069935 0.000012930 -0.000086072 0.000004296 0.000031314 0.000052189 -0.000070689 -0.000069404 0.000040586 -0.000019717 0.000000407 -0.000018285 -0.000020164 0.000085424 -0.000058057 0.000033177 -0.000013324 -0.000012606 -0.000013540 -0.000010719 0.000008740 0.000016113 0.000012322 -0.000018906 0.000023119 -0.000011057 -0.000022067 -0.000000208 -0.000017149 -0.000005797 0.000001491 -0.000000027 0.000008536 0.000003096 0.000005926 -0.000015976 -0.000017395 -0.000001694 -0.000003422 -0.000022857 0.000007835 -0.000018904 -0.000019607 -0.000060640 -0.000005493 0.000045032 0.000004269 -0.000002375 0.000011129 134.0691 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000237040 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17557.inp" -scrdir="/scratch/" chk=000237040-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 2 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 (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| 0.000270 0.000086 0.031393 0.012138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.835778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.4358683289 122 284 122 39 39 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 21 21 21 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 0 134.0691 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756367 0.000000 2.887674 2.317604 0.000000 3.169073 3.161905 3.117098 0.000000 3.207645 2.426494 2.490236 1.487275 0.000000 2.516252 3.740184 2.980001 2.414928 1.551356 0.000000 1.460078 4.591237 3.341188 2.400277 2.457515 1.555996 0.000000 2.515336 4.486840 3.796115 1.482397 2.442077 2.420216 1.548914 0.000000 4.592079 3.566964 4.255045 1.463377 2.533032 3.685417 3.766787 2.531700 0.000000 3.384207 1.393972 1.257899 2.395861 1.531791 2.565592 3.288938 3.442410 3.343398 0.000000 4.277133 2.479485 3.322631 2.164936 1.107325 2.224064 3.379331 3.232194 2.638321 2.161726 0.000000 3.417158 4.432469 4.032247 2.952446 2.175308 1.104519 2.193177 2.845929 3.957068 3.450588 2.381168 0.000000 2.642108 3.874327 2.799299 3.330679 2.234241 1.102149 2.209879 3.383070 4.636462 2.684610 2.836586 1.791593 0.000000 2.041741 5.641286 4.357239 3.339196 3.407176 2.219812 1.102204 2.203347 4.579698 4.343172 4.191481 2.434599 2.736774 0.000000 3.417666 5.239586 4.808096 2.158854 3.044924 2.891911 2.199800 1.117991 2.736754 4.304621 3.550749 2.891210 3.942662 2.408929 0.000000 2.613908 5.026535 4.130664 2.149534 3.318578 3.369367 2.195220 1.104349 2.977479 4.004249 4.179992 3.903378 4.207357 2.729630 1.803139 0.000000 5.178922 2.948589 4.180564 2.114255 2.738345 4.162724 4.501021 3.457394 1.104120 3.161618 2.627865 4.503067 4.968843 5.414683 3.788364 3.884001 0.000000 4.881883 4.344306 4.814929 2.109900 3.450899 4.475455 4.207603 2.768907 1.104781 4.095364 3.714066 4.805939 5.436164 4.961255 2.953098 2.806808 1.782546 0.000000 5.196567 4.266920 5.082651 2.164255 2.959220 3.905326 4.117967 2.914861 1.118502 4.074097 2.753070 3.858353 4.926776 4.746712 2.687804 3.532181 1.800102 1.797254 0.000000 1.000643 3.970437 1.935922 3.013030 2.873142 2.559322 2.018956 2.842827 4.422526 2.629161 3.960093 3.619944 2.539922 2.864169 3.875202 2.978433 4.810237 4.776523 5.159808 0.000000 5.143233 0.996591 2.396039 3.928958 3.294541 4.492296 5.230302 5.192067 4.348615 1.968079 3.462120 5.280619 4.478892 6.300125 6.039218 5.595337 3.675551 4.989616 5.145438 4.246882 0.000000 C6H11NO3 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 0 134.0691 AuxInfo=1/0/N:9,6,8,7,5,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4s7;s4;s2s3s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6814272 1.2798771 0.8947887 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= 3403 NPrTT= 17263 LenC2= 3308 LenP2D= 11996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.48D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.789259183702 -514.860956575108 -0.071697391406 -514.919917595182 -0.058961020075 -514.394439745559 0.525477849623 -514.963968675972 -0.569528930413 -515.011650348546 -0.047681672574 -515.015587283805 -0.003936935259 -515.015957369378 -0.000370085573 -515.015966152361 -0.000008782983 -515.015968427848 -0.000002275487 -515.015990121317 -0.000021693469 -515.015990322857 -0.000000201541 -515.015990259023 0.000000063835 -515.015990346390 -0.000000087367 -515.015990353330 -0.000000006940 -515.015990353548 -0.000000000218 -515.015990353556 -0.000000000007 -515.015990353560 -0.000000000004 -515.015990354 18 5.126724780555e+02 -2.370513893816e+03 7.603895570776e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29212439. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29211201. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 1.07D+02 5.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 2.30D+01 1.49D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 9.09D-02 4.44D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 3.05D-05 6.26D-04. 36 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 2.75D-09 5.07D-06. 4 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 2.05D-13 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.589 2.410 82.832 -0.183 2.349 65.368 141.688 -0.739 141.703 -7.323 14.634 109.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573.300S 2018-01-10T13:17:11.000+01:00 -18.82577 -18.77977 -18.73129 -14.00224 -10.04641 -9.95746 -9.94972 -9.92117 -9.92105 -9.90997 -1.03031 -0.94918 -0.90777 -0.85585 -0.71823 -0.68692 -0.62593 -0.59552 -0.53473 -0.51997 -0.47499 -0.46101 -0.43698 -0.42595 -0.41142 -0.38893 -0.38415 -0.36866 -0.35938 -0.35238 -0.34132 -0.32863 -0.32103 -0.31740 -0.28910 -0.26946 -0.24166 -0.20045 -0.16957 -0.06451 0.02613 0.06648 0.08247 0.09329 0.10096 0.10886 0.11167 0.12512 0.13186 0.14281 0.15367 0.16350 0.16966 0.17901 0.19515 0.21230 0.21826 0.22362 0.22764 0.23474 0.25396 0.25874 0.29592 0.31274 0.34013 0.34570 0.35001 0.36270 0.37191 0.39613 0.40664 0.41420 0.42843 0.43775 0.45980 0.46982 0.48325 0.50601 0.52634 0.57342 0.60236 0.63943 0.67079 0.71958 0.74080 0.77986 0.80532 0.83239 0.84769 0.85128 0.90195 0.92383 0.92772 0.94944 0.96738 0.99137 1.00981 1.03058 1.06085 1.09351 1.11275 1.12889 1.15009 1.16869 1.18727 1.23741 1.28591 1.38866 1.48237 1.60449 1.69686 1.78153 22.36562 22.48097 22.55206 22.58373 22.61902 22.65310 31.51186 41.44411 41.51563 41.55974 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 O O O N C C C C C C H H H H H H H H H H H -0.444116 -0.411101 -0.262578 -0.124855 -0.181228 -0.529700 -0.118152 -0.383210 -0.627227 0.240014 0.256303 0.222531 0.269252 0.234609 0.184402 0.256408 0.241077 0.232351 0.199175 0.367233 0.378812 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.076883 -0.032289 -0.262578 -0.124855 0.075076 -0.037917 0.116457 0.057600 0.045376 0.240014 0.00000 -7.93812804e-01 1.12233825e+00 8.09123049e-01 8.95892519e+01 2.40980876e+00 8.28322936e+01 -1.82892419e-01 2.34854172e+00 6.53679837e+01 -14.2040 -10.5771 -0.0007 -0.0006 -0.0005 9.3881 63.4813 77.0438 125.1379 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 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 63.3994 76.9813 125.1272 159.1474 176.9484 228.3804 275.5071 316.9540 367.4341 382.8883 410.1205 555.6134 587.0832 611.8149 625.8520 705.4360 751.4827 791.6760 821.6976 843.3593 900.2291 945.4562 977.6201 1033.9791 1060.9883 1073.3954 1083.9519 1109.9159 1149.5512 1174.8941 1199.0880 1204.4933 1235.1574 1252.4424 1299.5748 1306.6607 1322.0155 1340.0340 1363.4603 1415.9677 1436.7538 1454.7903 1470.5951 1477.2628 1484.9430 1635.0131 2867.3838 2878.9606 2990.1018 3024.5040 3025.5996 3042.5180 3069.1352 3081.2388 3097.8082 3383.3829 3498.6181 6.0226 3.3693 3.2767 5.6648 1.1606 3.3273 5.3449 2.8106 4.9110 2.2424 2.6503 3.2234 1.2043 1.5531 3.1908 3.2052 3.5987 3.4003 3.4777 4.2171 2.1945 2.4725 2.1807 2.2415 1.9720 1.7216 1.8157 1.3204 1.2442 1.7873 1.2479 2.3708 2.2357 1.6047 1.3518 1.7166 1.4426 1.5524 1.9088 1.1762 1.1517 1.0883 1.0572 1.0559 1.0766 7.5801 1.0573 1.0694 1.0848 1.0737 1.0645 1.0902 1.0880 1.1008 1.1025 1.0673 1.0639 0.0143 0.0118 0.0302 0.0845 0.0214 0.1022 0.2390 0.1664 0.3906 0.1937 0.2626 0.5863 0.2446 0.3425 0.7364 0.9398 1.1974 1.2556 1.3834 1.7672 1.0478 1.3022 1.2279 1.4119 1.3079 1.1687 1.2570 0.9584 0.9687 1.4536 1.0572 2.0266 2.0096 1.4830 1.3452 1.7268 1.4855 1.6424 2.0907 1.3894 1.4007 1.3571 1.3471 1.3577 1.3987 11.9390 5.1219 5.2223 5.7142 5.7869 5.7412 5.9459 6.0383 6.1577 6.2337 7.1985 7.6723 1.0983 0.2423 3.2167 2.7115 1.2846 8.6736 1.5743 3.6011 10.5092 3.3383 3.7278 57.8172 95.6491 80.5559 5.1443 106.2851 0.6088 17.7911 16.1152 6.0776 6.1137 3.5043 55.8255 21.8611 166.6874 100.7779 93.8838 15.3005 6.5017 30.6326 30.1487 29.6028 13.9483 4.4690 2.3495 10.8405 5.3125 0.8360 31.7492 59.9295 1.2174 15.9171 19.2369 9.9916 3.8802 211.4226 90.2962 159.9702 27.2530 46.4527 19.0120 27.5719 54.0811 20.1943 14.2495 143.5875 20.9563 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.02 0.04 -0.10 -0.22 0.34 -0.03 0.17 -0.25 0.07 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