Gaussian 09 GINC-KIMIK2030 CBGUSER 000299175 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32303.inp" -scrdir="/scratch/" chk=000299175.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 000299175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 13 13 13 4 9 4 23 9 5 8 6 10 7 9 11 13 14 15 16 12 17 12 18 19 20 21 22 1.4781 1.4131 1.4101 0.9875 1.1976 1.5227 1.509 1.4188 1.3766 1.3903 1.4817 1.42 1.4859 1.0987 1.1008 1.0982 1.4149 1.0877 1.3883 1.0898 1.0917 1.1062 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 1 1 1 2 2 5 4 4 6 5 5 7 6 6 11 4 4 4 14 14 15 1 1 3 5 5 12 7 7 12 10 10 11 7 7 7 20 20 21 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 23 2 5 8 5 8 8 6 10 10 7 9 9 11 13 13 14 15 16 15 16 16 3 6 6 12 17 17 12 18 18 11 19 19 20 21 22 21 22 22 111.003 110.7044 105.0813 104.2038 107.6502 108.2581 112.688 117.8685 108.2819 130.0769 121.6403 121.1613 109.1524 129.6828 117.15 122.2005 120.6495 110.9804 111.1799 111.9615 107.6524 108.1854 106.6697 118.7348 107.3181 133.943 117.4784 121.7408 120.7761 121.2029 118.8347 119.9617 121.366 118.8022 119.8316 112.5809 111.6473 111.7899 106.5405 106.7146 107.2118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 9 9 9 4 4 23 23 23 1 1 2 2 8 8 1 1 1 2 2 2 5 5 5 4 4 10 10 4 4 6 6 5 5 9 9 5 5 7 7 6 6 13 13 6 6 6 11 11 11 5 5 17 17 7 7 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 4 4 4 9 9 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 2 5 8 3 6 1 5 8 6 10 6 10 6 10 14 15 16 14 15 16 14 15 16 7 9 7 9 12 17 12 17 11 13 11 13 1 3 1 3 12 18 12 18 20 21 22 20 21 22 11 19 11 19 10 19 10 19 111.9631 -1.7972 -127.7091 -178.5168 2.1207 37.2478 148.133 -79.6894 0.7595 -179.5804 -110.7173 68.9427 119.9448 -60.3951 -159.3368 -39.5427 79.6632 -43.935 75.8591 -164.935 83.3071 -156.8988 -37.6929 179.8517 0.474 0.1572 -179.2205 -179.86 -0.6487 -0.2391 178.9722 0.1417 -179.843 179.3778 -0.6069 -1.5938 179.1826 179.0982 -0.1254 -0.355 179.9393 179.63 -0.0757 -0.065 119.722 -120.1776 179.9508 -60.2622 59.8382 0.0238 179.8704 -179.1955 0.6511 0.2793 -179.5657 179.9818 0.1367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4614 LenP2D= 16264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.11D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00402 0.00792 0.00954 0.01326 0.01427 0.01597 0.01748 0.01969 0.02033 0.02077 0.02166 0.02208 0.04590 0.05594 0.05792 0.05876 0.07252 0.07279 0.07432 0.11473 0.14433 0.15413 0.15799 0.15998 0.16000 0.16000 0.16003 0.16005 0.16018 0.16287 0.16776 0.21422 0.22144 0.23249 0.24557 0.24829 0.25300 0.25930 0.29595 0.30280 0.32616 0.33017 0.33193 0.33606 0.33645 0.33700 0.33843 0.34083 0.34460 0.34662 0.34886 0.35113 0.38580 0.39913 0.40749 0.42635 0.44214 0.46531 0.47577 0.48524 0.50415 0.97786 RFO step: Lambda=-1.95329191D-07. 1 2 0.00039742 0.00000012 0.00000033 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.85820 2.70320 2.72879 1.87572 2.35039 2.87350 2.89568 2.67167 2.64608 2.67887 2.81978 2.68678 2.86604 2.08555 2.08789 2.08272 2.67989 2.06751 2.67226 2.07240 2.07039 2.07902 2.09026 2.09025 1.92382 1.90304 1.90450 1.80583 1.86160 1.88241 1.96606 2.03360 1.91670 2.24423 2.12209 2.12913 1.90192 2.25209 2.02481 2.14801 2.11036 1.91842 1.91982 1.93406 1.90217 1.90261 1.88615 2.11742 1.87552 2.29014 2.04887 2.12121 2.11300 2.12921 2.07105 2.08291 2.11220 2.08728 2.08369 1.94883 1.92921 1.93070 1.89161 1.89419 1.86684 1.96023 -0.04036 -2.19456 -3.11420 0.04176 1.10986 3.06032 -0.95414 0.02373 -3.13728 -1.99264 1.12954 2.06014 -1.10088 -3.08766 -0.99313 1.09140 -0.99864 1.09588 -3.10278 1.19020 -2.99846 -0.91393 3.13275 0.00029 0.00898 -3.12348 -3.13106 -0.00549 -0.01092 3.11465 0.00008 -3.13966 3.13056 -0.00919 -0.02607 3.13184 3.12550 0.00022 -0.00674 3.13935 3.13305 -0.00405 -0.00672 2.10050 -2.11827 3.13680 -1.03915 1.02526 0.00427 3.14089 -3.12138 0.01524 0.00468 -3.13195 -3.14144 0.00511 0.00015 -0.00011 0.00004 0.00002 0.00007 -0.00009 -0.00002 0.00001 0.00002 0.00002 -0.00007 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00017 0.00006 0.00017 -0.00013 0.00014 -0.00012 0.00007 0.00004 -0.00010 -0.00008 0.00007 0.00000 -0.00004 -0.00003 -0.00008 0.00000 0.00008 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00012 -0.00017 -0.00010 0.00003 0.00005 0.00009 -0.00006 -0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00001 -0.00006 -0.00008 0.00002 0.00006 -0.00015 -0.00010 -0.00008 0.00010 0.00008 0.00016 -0.00002 0.00004 -0.00003 -0.00005 0.00001 0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00009 -0.00012 -0.00013 0.00016 0.00017 0.00003 0.00007 -0.00001 -0.00004 -0.00021 0.00008 -0.00055 -0.00052 -0.00050 -0.00007 -0.00004 -0.00001 0.00002 0.00000 0.00003 0.00015 0.00012 0.00021 0.00002 -0.00001 0.00008 0.00009 0.00006 0.00014 0.00009 0.00012 0.00007 0.00010 -0.00006 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00008 -0.00006 -0.00013 0.00020 -0.00009 0.00024 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00005 -0.00008 0.00000 0.00007 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00048 -0.00032 -0.00001 0.00000 0.00000 -0.00019 -0.00010 0.00010 0.00003 0.00006 -0.00014 -0.00016 0.00000 0.00001 0.00002 0.00003 -0.00011 0.00000 0.00009 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00006 0.00027 -0.00002 -0.00007 -0.00038 0.00027 0.00001 0.00016 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00007 0.00006 -0.00022 0.00016 -0.00014 -0.00003 0.00015 0.00004 -0.00003 0.00000 -0.00003 0.00013 -0.00010 -0.00002 -0.00021 0.00023 -0.00004 0.00023 -0.00019 0.00006 0.00017 -0.00023 -0.00005 0.00007 0.00008 -0.00012 -0.00002 0.00005 0.00072 0.00046 0.00050 -0.00033 -0.00046 -0.00011 -0.00007 0.00037 -0.00029 -0.00036 -0.00034 -0.00042 -0.00072 -0.00080 -0.00019 -0.00025 -0.00017 -0.00046 -0.00051 -0.00043 0.00007 0.00001 0.00010 -0.00001 0.00003 0.00006 0.00009 0.00005 -0.00012 -0.00002 -0.00020 0.00001 0.00000 -0.00003 -0.00004 0.00026 0.00011 0.00030 0.00015 -0.00012 0.00001 -0.00010 0.00003 -0.00041 -0.00056 -0.00040 -0.00043 -0.00058 -0.00042 -0.00008 -0.00006 0.00009 0.00011 0.00016 0.00014 0.00002 0.00000 0.00053 -0.00025 0.00016 0.00006 0.00017 -0.00032 0.00003 -0.00001 0.00010 0.00010 -0.00024 -0.00024 0.00007 0.00000 -0.00002 0.00000 -0.00020 0.00000 0.00016 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00017 0.00010 -0.00013 -0.00004 -0.00033 0.00036 -0.00005 0.00015 0.00008 -0.00008 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00020 0.00022 -0.00028 -0.00013 0.00007 0.00014 0.00005 0.00017 -0.00005 0.00018 -0.00013 -0.00007 -0.00021 0.00027 0.00000 0.00023 -0.00023 0.00007 0.00020 -0.00027 -0.00014 -0.00006 -0.00005 0.00004 0.00014 0.00008 0.00079 0.00045 0.00046 -0.00054 -0.00038 -0.00066 -0.00059 -0.00013 -0.00036 -0.00040 -0.00035 -0.00039 -0.00072 -0.00076 -0.00004 -0.00013 0.00004 -0.00043 -0.00052 -0.00036 0.00016 0.00007 0.00024 0.00008 0.00015 0.00013 0.00019 -0.00001 -0.00017 -0.00006 -0.00022 -0.00003 -0.00003 -0.00011 -0.00011 0.00013 0.00032 0.00020 0.00039 -0.00013 0.00002 -0.00013 0.00002 -0.00043 -0.00051 -0.00048 -0.00043 -0.00051 -0.00048 -0.00010 -0.00007 0.00007 0.00009 0.00020 0.00017 0.00005 0.00002 2.85873 2.70295 2.72895 1.87578 2.35056 2.87317 2.89571 2.67165 2.64618 2.67897 2.81954 2.68654 2.86611 2.08556 2.08787 2.08273 2.67969 2.06750 2.67242 2.07239 2.07039 2.07902 2.09026 2.09023 1.92365 1.90314 1.90437 1.80579 1.86127 1.88277 1.96602 2.03375 1.91678 2.24415 2.12209 2.12914 1.90190 2.25210 2.02479 2.14781 2.11058 1.91814 1.91969 1.93413 1.90231 1.90266 1.88631 2.11737 1.87569 2.29001 2.04880 2.12100 2.11327 2.12922 2.07127 2.08268 2.11227 2.08748 2.08342 1.94869 1.92915 1.93065 1.89165 1.89434 1.86692 1.96102 -0.03991 -2.19410 -3.11474 0.04139 1.10920 3.05973 -0.95427 0.02337 -3.13769 -1.99299 1.12914 2.05942 -1.10164 -3.08769 -0.99326 1.09144 -0.99908 1.09536 -3.10313 1.19036 -2.99839 -0.91370 3.13284 0.00044 0.00911 -3.12329 -3.13107 -0.00567 -0.01098 3.11443 0.00005 -3.13969 3.13045 -0.00930 -0.02593 3.13216 3.12570 0.00061 -0.00687 3.13937 3.13292 -0.00403 -0.00716 2.09999 -2.11875 3.13638 -1.03966 1.02478 0.00416 3.14082 -3.12132 0.01533 0.00488 -3.13179 -3.14139 0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000028 0.001519 0.000397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.283010e-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 R22 R23 R24 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 13 13 13 4 9 4 23 9 5 8 6 10 7 9 11 13 14 15 16 12 17 12 18 19 20 21 22 1.5125 1.4305 1.444 0.9926 1.2438 1.5206 1.5323 1.4138 1.4002 1.4176 1.4922 1.4218 1.5166 1.1036 1.1049 1.1021 1.4181 1.0941 1.4141 1.0967 1.0956 1.1002 1.1061 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 1 1 1 2 2 5 4 4 6 5 5 7 6 6 11 4 4 4 14 14 15 1 1 3 5 5 12 7 7 12 10 10 11 7 7 7 20 20 21 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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= 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 D56 9 9 9 4 4 23 23 23 1 1 2 2 8 8 1 1 1 2 2 2 5 5 5 4 4 10 10 4 4 6 6 5 5 9 9 5 5 7 7 6 6 13 13 6 6 6 11 11 11 5 5 17 17 7 7 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 4 4 4 9 9 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 2 5 8 3 6 1 5 8 6 10 6 10 6 10 14 15 16 14 15 16 14 15 16 7 9 7 9 12 17 12 17 11 13 11 13 1 3 1 3 12 18 12 18 20 21 22 20 21 22 11 19 11 19 10 19 10 112.313 -2.3124 -125.7389 -178.4303 2.393 63.5906 175.3437 -54.6682 1.3598 -179.753 -114.1696 64.7176 118.0372 -63.0756 -176.9097 -56.9022 62.5325 -57.2181 62.7895 -177.7759 68.1933 -171.7992 -52.3646 179.4935 0.0167 0.5146 -178.9622 -179.3967 -0.3147 -0.6257 178.4563 0.0048 -179.8894 179.3677 -0.5264 -1.4935 179.4415 179.0779 0.0128 -0.3862 179.8714 179.5104 -0.232 -0.3853 120.35 -121.3677 179.7256 -59.5391 58.7432 0.2444 179.9597 -178.8421 0.8731 0.2681 -179.4478 -179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292993 0.000000 2.249033 4.242835 0.000000 1.478106 1.410107 3.499617 0.000000 2.368106 2.377482 3.545329 1.522698 0.000000 2.332099 3.269622 2.468235 2.384741 1.418795 0.000000 3.692661 4.502858 3.207209 3.713336 2.446905 1.390310 0.000000 2.411340 2.430447 4.482440 1.509027 2.596911 3.540392 4.792509 0.000000 1.413092 3.235290 1.197571 2.383040 2.363831 1.481669 2.599817 3.477460 0.000000 3.723328 3.164766 4.821027 2.629157 1.376551 2.440685 2.860383 3.346607 3.676144 0.000000 4.679410 4.953324 4.587685 4.274546 2.772876 2.398141 1.419986 5.224121 3.832053 2.444170 0.000000 4.688800 4.419221 5.226308 3.862237 2.386245 2.774087 2.446670 4.643930 4.236238 1.414889 1.388262 0.000000 4.482945 5.670298 3.181749 4.889921 3.822646 2.518448 1.485898 5.971578 3.130436 4.346206 2.524976 3.804039 0.000000 3.356429 2.609062 5.480452 2.161387 3.062107 4.261240 5.429087 1.098708 4.413847 3.418283 5.619882 4.789136 6.729289 0.000000 2.520569 2.845907 4.598062 2.165439 3.501967 4.231039 5.555036 1.100762 3.788463 4.399939 6.156465 5.683425 6.591666 1.775480 0.000000 2.848388 3.370197 4.553864 2.173155 2.757599 3.531655 4.625564 1.098157 3.601505 3.392395 5.013863 4.509382 5.753671 1.779388 1.763840 0.000000 4.278262 3.228048 5.702204 2.938950 2.157162 3.435328 3.947980 3.332906 4.518944 1.087700 3.428067 2.181729 5.433741 3.048596 4.403759 3.486211 0.000000 5.705508 6.013632 5.355103 5.362693 3.862622 3.385323 2.167186 6.290572 4.746396 3.428667 1.089798 2.150838 2.722376 6.669972 7.224792 6.019666 4.323913 0.000000 5.721749 5.220830 6.315063 4.774944 3.373250 3.865723 3.432929 5.421591 5.326103 2.163777 2.150992 1.091655 4.675037 5.394278 6.499917 5.263364 2.497514 2.475579 0.000000 4.104260 5.620539 2.363565 4.834640 4.072144 2.656061 2.166521 5.911135 2.691435 4.886190 3.460034 4.612348 1.106177 6.785201 6.361551 5.743639 5.956410 3.802026 5.572938 0.000000 5.211053 6.152973 3.872552 5.577155 4.465928 3.248807 2.150656 6.786534 3.878730 4.855610 2.853252 4.163662 1.100463 7.480437 7.426037 6.669856 5.919443 2.788753 4.916919 1.768549 0.000000 5.211332 6.510061 3.889994 5.583676 4.470666 3.252528 2.152022 6.484883 3.889358 4.861166 2.852391 4.167099 1.099955 7.247427 7.122060 6.090990 5.930133 2.784644 4.921483 1.770145 1.771238 0.000000 2.321040 0.987465 4.259112 1.986974 3.195923 3.855540 5.147900 2.795137 3.443663 4.121332 5.766026 5.347439 6.166166 3.069601 2.826331 3.806491 4.204946 6.820649 6.184653 5.951850 6.643877 7.040764 0.000000 1.1792642 0.7987219 0.5279770 -9.93810 -9.93273 -9.93021 -9.92644 -9.92287 -9.91936 -9.89916 -9.89216 -1.03270 -0.98552 -0.93149 -0.81269 -0.73297 -0.71995 -0.69687 -0.64043 -0.60595 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22.63459 22.68806 22.70239 22.80680 41.51495 41.54292 41.56559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79752 -18.77468 -18.76300 -10.02950 -10.02708 -9.93810 -9.93273 -9.93021 -9.92644 -9.92287 -9.91936 -9.89916 -9.89216 -1.03270 -0.98552 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-32.5466 43.6975 -17.8716 29.7024 23.2297 27.7759 -429.2002 -285.9320 -216.9299 -7.4368 0.5709 -6.0877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409057 0.000000 2.332994 4.429519 0.000000 1.512496 1.444013 3.594099 0.000000 2.381389 2.396620 3.583949 1.520589 0.000000 2.356609 3.334934 2.493834 2.401823 1.413784 0.000000 3.741481 4.583203 3.208745 3.757125 2.476268 1.417597 0.000000 2.442274 2.477341 4.569805 1.532326 2.596293 3.545077 4.818896 0.000000 1.430471 3.347278 1.243773 2.414529 2.365800 1.492162 2.626886 3.499058 0.000000 3.758019 3.138247 4.875226 2.632250 1.400247 2.456278 2.898260 3.345598 3.702552 0.000000 4.715650 4.983153 4.592265 4.295126 2.791260 2.408106 1.421784 5.228906 3.850154 2.465292 0.000000 4.728842 4.409013 5.265193 3.872672 2.408100 2.793775 2.480260 4.641059 4.266332 1.418134 1.414097 0.000000 4.559905 5.801072 3.176142 4.969476 3.881523 2.579971 1.516646 6.031135 3.186958 4.414771 2.556832 3.867312 0.000000 3.415204 2.725458 5.533275 2.172149 2.927886 4.138516 5.286014 1.103627 4.387665 3.214220 5.414390 4.559068 6.632497 0.000000 2.651052 2.769606 4.863436 2.174100 3.525465 4.335939 5.688373 1.104866 3.948975 4.380706 6.229635 5.697437 6.793862 1.797819 0.000000 2.709643 3.425107 4.442705 2.182402 2.824079 3.507712 4.652922 1.102129 3.477327 3.566022 5.104248 4.665286 5.760903 1.795868 1.786269 0.000000 4.307632 3.157020 5.764941 2.932060 2.181803 3.453351 3.992188 3.329743 4.545212 1.094077 3.459730 2.193028 5.508627 2.848855 4.319590 3.717197 0.000000 5.751443 6.049040 5.360286 5.390833 3.887797 3.406367 2.172533 6.299469 4.775417 3.450986 1.096667 2.173062 2.747977 6.455209 7.309968 6.116699 4.356485 0.000000 5.769216 5.203250 6.355684 4.793220 3.405848 3.889228 3.461879 5.428505 5.360769 2.178530 2.172671 1.095604 4.729133 5.162739 6.500564 5.465649 2.523832 2.489112 0.000000 4.172781 5.760847 2.349212 4.906647 4.112157 2.701355 2.177680 5.964095 2.742608 4.937427 3.473775 4.657110 1.100170 6.715205 6.581110 5.688244 6.013446 3.816272 5.611752 0.000000 5.288482 6.272353 3.879830 5.647227 4.513903 3.301589 2.168100 6.842634 3.938596 4.905568 2.867686 4.206324 1.106118 7.388867 7.604012 6.685400 5.974896 2.796509 4.947339 1.789230 0.000000 5.293990 6.630511 3.902360 5.659970 4.520063 3.308226 2.169179 6.534146 3.954346 4.912410 2.863768 4.208429 1.106114 7.103485 7.341066 6.099690 5.988738 2.785615 4.950094 1.790896 1.777883 0.000000 2.617582 0.992588 4.760867 2.001349 3.266962 4.103422 5.424642 2.627687 3.808607 4.078814 5.926775 5.380155 6.555281 2.945823 2.501657 3.648401 4.017602 7.000233 6.172171 6.388609 7.055245 7.391644 0.000000 1.1483046 0.7821691 0.5161115 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4606 LenP2D= 16182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.35D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.686119156663 -611.667172952302 0.018946204361 -611.872071554074 -0.204898601772 -611.863416158417 0.008655395657 -611.954656980551 -0.091240822133 -611.974916002942 -0.020259022391 -611.975388574727 -0.000472571785 -611.975501903233 -0.000113328506 -611.975508170413 -0.000006267181 -611.975557829647 -0.000049659234 -611.975557740210 0.000000089437 -611.975558080481 -0.000000340271 -611.975558126149 -0.000000045668 -611.975558140569 -0.000000014420 -611.975558141779 -0.000000001210 -611.975558141844 -0.000000000065 -611.975558141855 -0.000000000012 -611.975558141846 0.000000000010 -611.975558142 18 6.097752533271e+02 -3.018487397355e+03 1.002367066872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.78499673e-01 1.37360778e+00 -4.58136813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007937762 -0.003367693 -0.008060174 0.009368202 0.018244536 0.026973704 -0.026253794 -0.071310359 0.005877900 -0.003834444 -0.002411851 -0.002840446 0.007395631 -0.019589922 -0.002871951 0.013172664 0.008869054 -0.000264882 -0.010397737 0.004504227 -0.000147455 0.006678516 0.003269945 -0.013916291 0.014016400 0.052014940 -0.004837453 -0.001472631 0.012523384 -0.000544487 -0.006197163 -0.010776403 0.000760123 0.005762823 0.016077288 -0.000690186 -0.006416448 -0.020856661 0.001555423 -0.001094323 0.003698590 0.001560574 0.001418945 -0.002156932 0.003363948 -0.002953051 -0.000355138 -0.002620725 0.002641068 0.003472612 -0.000319492 -0.004272926 0.000269851 -0.000127585 -0.001595977 0.002479121 -0.000148640 0.000175069 0.003381179 -0.000260232 -0.003201782 0.001953684 0.002413207 -0.003333585 0.001663569 -0.002838313 0.002456781 -0.001597022 -0.002016566 0.071310359 0.013392206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.986559550968 -611.986654774928 -0.000095223960 -611.986649346093 0.000005428836 -611.986656445495 -0.000007099402 -611.986689636635 -0.000033191140 -611.986689643827 -0.000000007192 -611.986689787605 -0.000000143779 -611.986689852092 -0.000000064487 -611.986689881103 -0.000000029011 -611.986689881700 -0.000000000597 -611.986689881758 -0.000000000058 -611.986689881752 0.000000000006 -611.986689882 12 6.090946196772e+02 -2.998580111290e+03 9.928567751184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799782 -18.787359 -18.762511 -10.032999 -10.030857 -9.942483 -9.936716 -9.934498 -9.930258 -9.927488 -9.923015 -9.911019 -9.894343 -1.009912 -0.966959 -0.926246 -0.806543 -0.730172 -0.715219 -0.695518 -0.637211 -0.608019 -0.579456 -0.553468 -0.522591 -0.488749 -0.454594 -0.442619 -0.433875 -0.411909 -0.396248 -0.392174 -0.380952 -0.376925 -0.368523 -0.363347 -0.349078 -0.336104 -0.329041 -0.325806 -0.321075 -0.302755 -0.264470 -0.252572 -0.247687 -0.238047 -0.226675 -0.091347 -0.060428 -0.003190 0.035479 0.057949 0.085248 0.089017 0.098917 0.102872 0.115572 0.117021 0.130898 0.138415 0.146028 0.147740 0.167743 0.170275 0.181400 0.184160 0.191142 0.204709 0.217811 0.228095 0.236678 0.243712 0.247063 0.261636 0.275927 0.282382 0.301800 0.306247 0.313209 0.328940 0.339039 0.352198 0.352670 0.363652 0.371278 0.375574 0.394966 0.400200 0.405187 0.429787 0.434393 0.440884 0.443188 0.463321 0.494319 0.503232 0.526683 0.549969 0.557554 0.573675 0.608913 0.622519 0.635877 0.676492 0.701917 0.733214 0.762240 0.770917 0.777172 0.801052 0.838807 0.850810 0.858132 0.868478 0.914093 0.919846 0.933653 0.954305 0.967471 1.032979 1.034978 1.066449 1.068651 1.089464 1.117245 1.121225 1.134239 1.164949 1.200011 1.205415 1.243221 1.249353 1.284799 1.440089 1.646771 1.710264 1.788322 22.274657 22.489538 22.533747 22.559995 22.588853 22.605595 22.627535 22.682786 22.687604 22.791738 41.494186 41.535301 41.559922 29.115322 29.117162 29.116762 15.961134 15.955714 15.955465 15.951317 15.951397 15.955897 15.954521 15.954788 15.955302 15.955371 2.379042 2.591177 2.782565 1.561869 1.672319 1.658017 1.585277 1.516505 1.670015 1.565282 1.673598 1.722690 1.477628 1.504915 1.393150 1.412425 1.356787 1.438846 1.478016 1.492132 1.418746 1.258356 1.406236 1.451521 1.778899 1.358885 1.456372 1.693033 2.105015 2.287645 2.468057 1.336901 1.251330 2.443907 1.828400 1.470593 1.914107 1.480693 2.665720 1.625900 1.476018 1.374323 1.256402 1.535470 1.337110 1.567278 1.456840 1.695089 1.292626 1.287608 1.299380 1.366041 1.118581 1.639007 1.121267 1.585376 1.421423 1.492478 1.805104 1.438895 1.635427 1.407236 1.393084 1.395088 1.641902 1.643919 2.201711 1.780660 1.807723 2.498947 1.587268 2.359279 1.924294 1.640635 1.866792 1.884347 1.968546 1.610937 2.154398 2.022850 2.078258 2.688461 1.829203 1.915008 1.716330 2.386102 2.370688 3.061899 2.643460 2.488268 2.367216 2.411617 2.610213 2.593994 2.562996 2.586895 2.539608 2.629059 2.775410 2.868103 2.969937 2.845680 2.992334 2.764008 2.886862 2.962289 2.858615 2.593025 2.743055 2.620149 2.608373 2.846583 2.840003 2.839205 2.753775 2.975873 2.877364 2.894657 3.122854 2.618683 2.917827 5.160065 5.162427 5.271123 57.411025 57.401620 57.413195 57.408772 57.401136 57.386745 57.397741 57.395050 57.396190 57.388921 105.847735 105.848416 105.840480 6.090946196772D+02 PT1098.100S 2018-04-20T08:55:26.000+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 O O O C C C C C C C C C C H H H H H H H H H H -0.253147 -0.416608 -0.186104 0.070688 0.429927 -0.212509 0.378066 -0.709989 0.151454 -0.433311 -0.362726 -0.208736 -0.839235 0.236332 0.248969 0.237140 0.261741 0.244082 0.234869 0.283349 0.237769 0.236269 0.371709 0.00000 -9.94248 -9.93672 -9.93450 -9.93026 -9.92749 -9.92301 -9.91102 -9.89434 -1.00991 -0.96696 -0.92625 -0.80654 -0.73017 -0.71522 -0.69552 -0.63721 -0.60802 -0.57946 -0.55347 -0.52259 -0.48875 -0.45459 -0.44262 -0.43388 -0.41191 -0.39625 -0.39217 -0.38095 -0.37692 -0.36852 -0.36335 -0.34908 -0.33610 -0.32904 -0.32581 -0.32108 -0.30275 -0.26447 -0.25257 -0.24769 -0.23805 -0.22668 -0.09135 -0.06043 -0.00319 0.03548 0.05795 0.08525 0.08902 0.09892 0.10287 0.11557 0.11702 0.13090 0.13841 0.14603 0.14774 0.16774 0.17028 0.18140 0.18416 0.19114 0.20471 0.21781 0.22810 0.23668 0.24371 0.24706 0.26164 0.27593 0.28238 0.30180 0.30625 0.31321 0.32894 0.33904 0.35220 0.35267 0.36365 0.37128 0.37557 0.39497 0.40020 0.40519 0.42979 0.43439 0.44088 0.44319 0.46332 0.49432 0.50323 0.52668 0.54997 0.55755 0.57368 0.60891 0.62252 0.63588 0.67649 0.70192 0.73321 0.76224 0.77092 0.77717 0.80105 0.83881 0.85081 0.85813 0.86848 0.91409 0.91985 0.93365 0.95431 0.96747 1.03298 1.03498 1.06645 1.06865 1.08946 1.11725 1.12123 1.13424 1.16495 1.20001 1.20542 1.24322 1.24935 1.28480 1.44009 1.64677 1.71026 1.78832 22.27466 22.48954 22.53375 22.56000 22.58885 22.60559 22.62754 22.68279 22.68760 22.79174 41.49419 41.53530 41.55992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79978 -18.78736 -18.76251 -10.03300 -10.03086 -9.94248 -9.93672 -9.93450 -9.93026 -9.92749 -9.92301 -9.91102 -9.89434 -1.00991 -0.96696 -0.92625 -0.80654 -0.73017 -0.71522 -0.69552 -0.63721 -0.60802 -0.57946 -0.55347 -0.52259 -0.48875 -0.45459 -0.44262 -0.43388 -0.41191 -0.39625 -0.39217 -0.38095 -0.37692 -0.36852 -0.36335 -0.34908 -0.33610 -0.32904 -0.32581 -0.32108 -0.30275 -0.26447 -0.25257 -0.24769 -0.23805 -0.22668 -0.09135 -0.06043 -0.00319 0.03548 0.05795 0.08525 0.08902 0.09892 0.10287 0.11557 0.11702 0.13090 0.13841 0.14603 0.14774 0.16774 0.17028 0.18140 0.18416 0.19114 0.20471 0.21781 0.22810 0.23668 0.24371 0.24706 0.26164 0.27593 0.28238 0.30180 0.30625 0.31321 0.32894 0.33904 0.35220 0.35267 0.36365 0.37128 0.37557 0.39497 0.40020 0.40519 0.42979 0.43439 0.44088 0.44319 0.46332 0.49432 0.50323 0.52668 0.54997 0.55755 0.57368 0.60891 0.62252 0.63588 0.67649 0.70192 0.73321 0.76224 0.77092 0.77717 0.80105 0.83881 0.85081 0.85813 0.86848 0.91409 0.91985 0.93365 0.95431 0.96747 1.03298 1.03498 1.06645 1.06865 1.08946 1.11725 1.12123 1.13424 1.16495 1.20001 1.20542 1.24322 1.24935 1.28480 1.44009 1.64677 1.71026 1.78832 22.27466 22.48954 22.53375 22.56000 22.58885 22.60559 22.62754 22.68279 22.68760 22.79174 41.49419 41.53530 41.55992 0.58054 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08991 -0.00113 -0.08205 0.02580 -0.02611 -0.02670 -0.00004 -0.01264 -0.00321 0.03030 -0.00808 -0.00788 0.01032 -0.00265 -0.00937 -0.02238 -0.00347 0.00566 -0.00135 0.00386 0.00042 -0.02080 -0.00895 0.00690 -0.02491 0.00709 0.01382 -0.01837 0.02294 0.00645 -0.00343 0.00182 0.00196 0.00795 -0.00159 -0.00173 -0.00049 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-0.27465 0.23526 -0.28897 -0.05153 0.09611 0.08569 0.22202 -0.49584 -0.26588 0.20274 -0.41405 -0.38536 -0.08767 0.13815 0.17940 0.21505 -0.16595 -0.05439 0.00190 -0.02488 0.04163 0.01480 0.02139 0.00391 0.02511 0.01796 0.02596 -0.01289 0.01431 0.00156 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S 1.13249 0.85915 0.95764 0.90727 1.09072 1.03601 1.26252 0.28726 0.23829 0.46932 1.13237 0.85940 0.94990 0.90657 1.06620 1.26318 1.10987 0.27329 0.48251 0.35955 1.13254 0.85913 0.97810 0.85894 1.28090 1.07746 1.01506 0.42970 0.22006 0.36873 1.17462 0.81377 0.76191 0.50854 0.91620 0.70959 0.81163 0.07880 0.10861 0.07464 1.17433 0.81376 0.75777 0.40264 0.89220 0.94005 0.77676 -0.19813 -0.19183 0.19859 1.17429 0.81378 0.74588 0.53128 0.92867 0.88996 0.81185 -0.00972 0.03954 0.25133 1.17444 0.81385 0.76025 0.41075 0.90932 0.92194 0.72910 -0.13298 -0.13068 0.19393 1.17422 0.81432 0.72855 0.67538 0.90454 0.93425 0.88666 0.20743 0.20024 0.16162 1.17462 0.81377 0.80172 0.24458 0.80302 0.90724 0.73454 0.13781 0.07614 0.15738 1.17435 0.81405 0.75102 0.56484 0.92528 0.93367 0.76483 0.13027 0.13373 0.23172 1.17439 0.81405 0.75256 0.56470 0.93933 0.91015 0.76232 0.19109 0.00065 0.24303 1.17444 0.81412 0.75933 0.51745 0.91612 0.94190 0.73674 -0.01410 0.12728 0.23979 1.17416 0.81431 0.72034 0.74320 0.90922 0.91257 0.92270 0.21294 0.19979 0.21002 0.50687 0.26296 0.50732 0.25508 0.50694 0.24634 0.51364 0.22889 0.51466 0.24667 0.51510 0.25223 0.50453 0.20850 0.50632 0.25917 0.50661 0.26153 0.48263 0.15232 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 O O O C C C C C C C C C C H H H H H H H H H H -0.240666 -0.402844 -0.220607 0.041698 0.433867 -0.176866 0.350082 -0.687211 0.149182 -0.423763 -0.352264 -0.213087 -0.819235 0.230175 0.237596 0.246726 0.257472 0.238674 0.232676 0.286969 0.234510 0.231857 0.365060 0.00000 -1.29359239e-01 1.69873280e+00 -5.87038030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3288 4.3177 -1.4921 4.5801 -58.3070 -83.3549 -77.7836 2.0743 -1.2199 -1.6384 14.8415 -10.2064 -4.6351 2.0743 -1.2199 -1.6384 17.3960 50.2589 5.3624 -14.3770 4.6179 7.6111 4.2907 -10.7030 -1.8863 -3.6481 -1377.7285 -1088.2341 -219.9633 -19.0797 52.7287 -30.5974 18.5638 10.6153 19.5039 -441.1327 -296.7257 -222.0113 -0.8936 -0.6916 -5.1689 0 -611.9866899 6.978E-9 6.885E-5 11.034322,-7.5882147,-3.4461073,1.5421848,-0.9069373,-1.2180752 C01 [X(C10H10O3)] -0.1293592 1.6987328 -0.587038 @ -0.000088962 -0.000207847 0.000000460 0.000040231 0.000004478 0.000010494 -0.000025140 -0.000063754 -0.000006171 -0.000133859 0.000272254 -0.000027182 0.000091330 -0.000066524 -0.000007741 0.000031462 -0.000118010 0.000003037 -0.000074776 0.000139570 -0.000000348 0.000014500 -0.000057435 -0.000010909 0.000106577 0.000194971 0.000013233 -0.000110960 0.000071652 -0.000012553 -0.000022008 -0.000156742 -0.000009995 0.000147070 0.000022770 0.000004277 -0.000000673 -0.000019441 -0.000012818 -0.000016310 0.000003957 0.000012270 -0.000003023 -0.000000711 0.000015357 0.000000954 -0.000000157 -0.000006354 0.000026490 -0.000022783 0.000004123 0.000011328 0.000030845 -0.000003697 -0.000030908 -0.000011456 -0.000003083 0.000012198 -0.000003577 0.000004873 0.000008469 -0.000004703 0.000007349 0.000003718 0.000004156 0.000004926 0.000012294 -0.000011513 0.000020452 168.10519999999997 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299175 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-378.inp" -scrdir="/scratch/" chk=000299175-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 000299175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000297 0.000088 0.011082 0.003141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.6420314459 150 352 150 47 47 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409057 0.000000 2.332993 4.429519 0.000000 1.512496 1.444013 3.594099 0.000000 2.381390 2.396620 3.583949 1.520589 0.000000 2.356609 3.334934 2.493834 2.401823 1.413784 0.000000 3.741481 4.583203 3.208744 3.757125 2.476268 1.417597 0.000000 2.442275 2.477342 4.569805 1.532326 2.596293 3.545077 4.818895 0.000000 1.430470 3.347277 1.243773 2.414529 2.365800 1.492162 2.626886 3.499057 0.000000 3.758020 3.138247 4.875226 2.632251 1.400247 2.456278 2.898261 3.345598 3.702552 0.000000 4.715650 4.983152 4.592264 4.295126 2.791259 2.408105 1.421784 5.228906 3.850154 2.465292 0.000000 4.728843 4.409014 5.265193 3.872672 2.408100 2.793775 2.480260 4.641060 4.266332 1.418135 1.414097 0.000000 4.559905 5.801072 3.176141 4.969476 3.881523 2.579971 1.516646 6.031135 3.186958 4.414772 2.556832 3.867312 0.000000 3.415204 2.725458 5.533275 2.172149 2.927886 4.138516 5.286014 1.103627 4.387665 3.214220 5.414389 4.559068 6.632497 0.000000 2.651052 2.769606 4.863436 2.174100 3.525465 4.335939 5.688372 1.104866 3.948975 4.380706 6.229634 5.697438 6.793862 1.797819 0.000000 2.709643 3.425107 4.442705 2.182402 2.824080 3.507712 4.652921 1.102129 3.477327 3.566023 5.104247 4.665287 5.760903 1.795868 1.786269 0.000000 4.307632 3.157020 5.764941 2.932059 2.181803 3.453351 3.992188 3.329743 4.545211 1.094077 3.459730 2.193029 5.508627 2.848854 4.319590 3.717197 0.000000 5.751443 6.049040 5.360286 5.390834 3.887797 3.406367 2.172534 6.299470 4.775417 3.450986 1.096668 2.173062 2.747978 6.455209 7.309968 6.116699 4.356485 0.000000 5.769216 5.203250 6.355684 4.793220 3.405848 3.889228 3.461880 5.428505 5.360769 2.178530 2.172672 1.095603 4.729133 5.162739 6.500564 5.465649 2.523832 2.489112 0.000000 4.172781 5.760847 2.349212 4.906647 4.112157 2.701355 2.177679 5.964095 2.742608 4.937427 3.473775 4.657109 1.100169 6.715205 6.581110 5.688244 6.013446 3.816271 5.611752 0.000000 5.288481 6.272352 3.879829 5.647226 4.513902 3.301588 2.168100 6.842633 3.938596 4.905568 2.867686 4.206323 1.106118 7.388867 7.604011 6.685400 5.974896 2.796509 4.947339 1.789230 0.000000 5.293990 6.630510 3.902359 5.659970 4.520062 3.308226 2.169178 6.534145 3.954345 4.912409 2.863767 4.208428 1.106114 7.103484 7.341065 6.099689 5.988737 2.785615 4.950094 1.790895 1.777883 0.000000 2.617582 0.992587 4.760867 2.001349 3.266962 4.103422 5.424641 2.627687 3.808607 4.078814 5.926774 5.380155 6.555281 2.945823 2.501657 3.648401 4.017601 7.000233 6.172171 6.388609 7.055245 7.391644 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,11,10,7,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s4;s1s3s6;s5;s7;s10s11;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1483046 0.7821692 0.5161115 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= 4851 NPrTT= 25056 LenC2= 4606 LenP2D= 16182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.35D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.702832277780 -611.631487899276 0.071344378505 -611.858662389827 -0.227174490551 -611.839351556264 0.019310833562 -611.950618019312 -0.111266463048 -611.986149443754 -0.035531424442 -611.986577174936 -0.000427731182 -611.986759253375 -0.000182078439 -611.986772153923 -0.000012900548 -611.986736924450 0.000035229474 -611.986736294064 0.000000630385 -611.986737232938 -0.000000938874 -611.986737258920 -0.000000025981 -611.986737303942 -0.000000045022 -611.986737308433 -0.000000004491 -611.986737308610 -0.000000000176 -611.986737308607 0.000000000002 -611.986737308614 -0.000000000007 -611.986737309 18 6.090942840841e+02 -2.998579403820e+03 9.928563509813e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 2.94D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 8.71D+01 1.23D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 3.65D-01 8.07D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.59D-04 1.90D-03. 45 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 2.19D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 3.63D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.46D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.141 -3.528 132.390 -0.379 0.419 65.208 260.980 -15.541 283.200 -4.867 3.795 101.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.500S 2018-04-20T08:59:34.000+02:00 -18.79979 -18.78736 -18.76251 -10.03300 -10.03086 -9.94249 -9.93673 -9.93452 -9.93027 -9.92750 -9.92303 -9.91102 -9.89435 -1.00992 -0.96696 -0.92625 -0.80656 -0.73017 -0.71522 -0.69552 -0.63722 -0.60802 -0.57947 -0.55347 -0.52260 -0.48876 -0.45460 -0.44262 -0.43388 -0.41191 -0.39625 -0.39218 -0.38095 -0.37693 -0.36852 -0.36335 -0.34908 -0.33611 -0.32905 -0.32582 -0.32108 -0.30276 -0.26447 -0.25258 -0.24768 -0.23805 -0.22668 -0.09135 -0.06044 -0.00319 0.03547 0.05794 0.08523 0.08898 0.09891 0.10287 0.11557 0.11701 0.13089 0.13841 0.14603 0.14773 0.16774 0.17028 0.18138 0.18414 0.19114 0.20469 0.21782 0.22809 0.23664 0.24367 0.24704 0.26164 0.27589 0.28229 0.30173 0.30623 0.31318 0.32890 0.33902 0.35218 0.35267 0.36358 0.37126 0.37550 0.39494 0.40019 0.40518 0.42968 0.43438 0.44074 0.44317 0.46331 0.49432 0.50322 0.52668 0.54999 0.55754 0.57368 0.60890 0.62252 0.63587 0.67653 0.70197 0.73322 0.76223 0.77091 0.77718 0.80105 0.83883 0.85081 0.85813 0.86849 0.91410 0.91985 0.93366 0.95427 0.96746 1.03303 1.03497 1.06644 1.06864 1.08946 1.11725 1.12119 1.13425 1.16495 1.20002 1.20540 1.24322 1.24935 1.28478 1.44008 1.64677 1.71020 1.78829 22.27464 22.48953 22.53374 22.55998 22.58884 22.60559 22.62753 22.68277 22.68759 22.79172 41.49419 41.53529 41.55992 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 O O O C C C C C C C C C C H H H H H H H H H H -0.240625 -0.402828 -0.220624 0.041572 0.433945 -0.176986 0.350025 -0.687134 0.149187 -0.423636 -0.352261 -0.213090 -0.819284 0.230160 0.237587 0.246724 0.257480 0.238663 0.232686 0.286979 0.234527 0.231876 0.365056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.240625 -0.037773 -0.220624 0.041572 0.433945 -0.176986 0.350025 0.027337 0.149187 -0.166156 -0.113598 0.019596 -0.065901 0.00000 2.06137744e-02 -1.72693465e+00 5.14267141e-01 1.44141302e+02 -3.52787249e+00 1.32389511e+02 -3.78846003e-01 4.19164765e-01 6.52076176e+01 -69.8659 -4.1855 -0.0003 0.0006 0.0007 9.3510 13.0772 67.2729 109.5260 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 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 -69.8550 67.2714 109.5176 139.4021 210.0351 214.9869 233.7253 282.0032 296.8054 307.8105 352.2323 380.3080 446.5457 467.3222 485.4655 538.1886 587.6536 599.4355 604.0439 628.1710 669.8481 771.2048 779.2890 802.9160 819.7798 864.2036 916.5326 940.3147 956.1978 990.6511 999.5614 1046.6584 1060.8868 1089.9304 1105.8161 1143.2804 1176.6227 1195.5405 1220.3211 1263.3681 1359.5212 1390.6760 1397.4781 1407.4669 1426.1602 1457.6694 1464.2620 1473.8331 1477.7706 1487.6992 1610.7005 1621.3910 1690.5360 2983.3709 2997.0686 3058.0399 3095.7906 3111.0357 3115.9743 3127.2303 3146.7372 3166.3791 3545.2271 1.0332 3.9242 6.3730 3.9707 1.7308 3.2428 1.6079 2.6308 2.1389 4.4036 1.9537 3.6670 4.5641 5.3154 4.0964 4.7526 4.5889 5.2928 6.0601 4.6275 4.7469 5.1633 3.5455 1.6151 7.0803 4.7975 1.3585 2.3400 3.6089 1.3531 1.7789 1.5534 1.8179 1.5154 2.0888 4.9806 1.2953 3.3226 2.3781 1.8359 2.2546 1.2366 1.2417 4.9027 2.2150 1.0894 1.2397 1.7986 1.4284 1.0473 6.9688 7.5257 12.3098 1.0389 1.0359 1.0969 1.0997 1.1005 1.0982 1.0875 1.0920 1.0987 1.0654 0.0030 0.0105 0.0450 0.0455 0.0450 0.0883 0.0518 0.1233 0.1110 0.2458 0.1428 0.3125 0.5362 0.6839 0.5688 0.8111 0.9337 1.1205 1.3028 1.0758 1.2549 1.8093 1.2686 0.6135 2.8035 2.1111 0.6724 1.2190 1.9441 0.7824 1.0472 1.0027 1.2054 1.0606 1.5049 3.8356 1.0566 2.7981 2.0866 1.7265 2.4553 1.4091 1.4288 5.7222 2.6544 1.3638 1.5660 2.3019 1.8379 1.3657 10.6522 11.6566 20.7276 5.4478 5.4824 6.0438 6.2096 6.2758 6.2825 6.2664 6.3707 6.4902 7.8893 0.5594 2.2242 1.8770 1.1477 1.9692 1.8758 1.5891 9.2615 59.8737 3.1551 81.8231 3.8942 22.8855 1.8767 18.3209 0.9308 2.3402 13.8515 2.1574 7.7813 22.8405 7.9668 4.5473 60.4660 114.7912 66.4521 1.2462 16.3092 158.9394 0.9661 12.8583 7.3272 26.5515 117.3424 37.0349 56.6037 8.5685 65.8073 8.1074 5.6378 57.7423 22.6519 34.4048 7.4432 22.5296 13.9632 5.0112 22.9490 10.0185 16.5276 19.2995 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