Gaussian 09 GINC-KIMIK2074 CBGUSER 000265579 EM64L-G09RevD.01 5-Mar-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 152.1058 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28676.inp" -scrdir="/scratch/" chk=000265579.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 000265579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 7 7 8 9 10 10 10 10 11 3 6 6 4 7 5 13 6 14 8 15 9 11 12 16 17 18 12 1.4106 1.4437 1.1913 1.4805 1.344 1.3438 1.0812 1.4903 1.0783 1.4031 1.1011 1.2138 1.3608 1.4292 1.106 1.1057 1.1057 1.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 5 4 4 6 1 1 2 3 3 8 12 12 12 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 6 4 7 7 5 13 13 6 14 14 2 5 5 8 15 15 16 17 18 17 18 18 107.7106 108.0439 119.0189 132.9372 108.7718 121.749 129.4793 108.9839 130.1545 120.8616 117.8782 106.4899 135.6319 122.9698 120.3485 116.6817 111.6316 111.6891 111.6914 107.1564 107.1591 107.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 7 8 9 10 7 8 9 10 8 9 11 12 8 9 11 12 9 11 12 11 9 11 12 11 13 13 13 13 13 13 13 13 -1 -1 -1 -1 -2 -2 -2 -2 181.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0574 180.1485 179.978 180.0171 180.0399 179.9978 180.003 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 6 6 3 3 1 1 7 7 1 1 4 4 3 3 13 13 4 4 14 14 3 3 3 15 15 15 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 3 3 6 6 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 10 10 4 7 2 5 5 13 5 13 8 15 8 15 6 14 6 14 1 2 1 2 16 17 18 16 17 18 -0.0008 179.9975 179.9973 0.0027 -0.0018 179.9987 -179.9997 0.0008 -179.9922 -0.0054 0.0055 179.9923 0.0035 -179.9981 -179.997 0.0014 -0.0039 -179.997 179.9975 0.0044 -178.9578 61.1965 -59.1175 1.0181 -118.8276 120.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3097 LenP2D= 10872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.40D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00890 0.00953 0.01205 0.01548 0.01810 0.01942 0.02268 0.02560 0.02822 0.02829 0.03704 0.04167 0.04191 0.04574 0.04583 0.07955 0.08580 0.10558 0.13207 0.15792 0.16000 0.16002 0.16004 0.16122 0.21162 0.22248 0.22943 0.24967 0.27218 0.31679 0.33005 0.33054 0.33062 0.33476 0.33915 0.35755 0.36090 0.37392 0.40413 0.41816 0.44953 0.52136 0.55433 0.56674 0.93260 0.98723 1.02359 RFO step: Lambda=-8.87426830D-07. 1 2 0.00123550 0.00000083 0.00000083 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.66698 2.79122 2.34228 2.75323 2.61161 2.59974 2.05893 2.79139 2.05683 2.65992 2.07601 2.36187 2.57866 2.76632 2.08951 2.09025 2.09023 2.35057 1.86893 1.90735 2.09141 2.28442 1.89286 2.15383 2.23650 1.90638 2.24558 2.13122 2.11188 1.84926 2.32205 2.16953 2.04680 2.06685 1.93904 1.93848 1.93856 1.88262 1.88272 1.87993 3.19560 3.13487 3.14553 3.14360 3.14162 3.14164 3.14162 3.14161 0.00012 -3.14146 -3.14141 -0.00017 -0.00002 3.14153 3.14156 -0.00008 -3.14157 0.00004 0.00004 -3.14154 -0.00009 3.14154 3.14155 -0.00001 0.00016 3.14134 -3.14147 -0.00029 -3.12230 1.06967 -1.03065 0.01922 -2.07200 2.11087 -0.00011 0.00043 -0.00039 0.00011 0.00000 -0.00005 0.00004 0.00000 0.00006 0.00012 -0.00001 0.00009 0.00014 0.00000 0.00002 0.00001 0.00001 0.00013 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00008 0.00007 -0.00011 0.00004 -0.00011 -0.00010 0.00021 0.00004 -0.00005 0.00001 0.00005 0.00003 0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00016 -0.00030 0.00025 -0.00013 -0.00006 -0.00006 -0.00003 -0.00007 0.00003 0.00002 -0.00023 0.00012 -0.00017 -0.00001 -0.00002 -0.00002 -0.00020 0.00028 -0.00024 0.00003 0.00021 0.00004 0.00008 -0.00012 0.00016 -0.00016 -0.00001 -0.00034 -0.00024 0.00057 0.00004 0.00000 -0.00004 0.00010 0.00010 0.00010 -0.00011 -0.00011 -0.00009 -0.00034 0.00041 -0.00017 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 -0.00008 0.00004 -0.00008 0.00009 0.00008 0.00010 0.00008 0.00007 0.00009 -0.00033 0.00130 -0.00021 0.00004 0.00009 -0.00004 0.00012 -0.00016 0.00020 0.00016 -0.00003 0.00018 0.00016 0.00007 0.00005 0.00005 0.00005 0.00021 -0.00020 0.00024 -0.00003 -0.00020 0.00000 0.00051 -0.00051 0.00021 -0.00066 0.00045 -0.00045 -0.00024 0.00069 0.00017 -0.00036 0.00019 0.00019 0.00007 0.00007 -0.00011 -0.00011 -0.00012 0.00019 0.00003 0.00069 0.00069 -0.00004 -0.00009 0.00000 0.00000 -0.00057 -0.00042 -0.00105 0.00089 -0.00001 0.00035 -0.00018 0.00017 -0.00011 -0.00009 0.00008 0.00010 0.00059 0.00038 0.00021 0.00001 -0.00092 0.00136 -0.00073 0.00155 0.00043 0.00077 0.00016 0.00051 0.00085 0.00023 -0.00038 0.00146 -0.00051 0.00029 -0.00004 -0.00009 0.00007 -0.00018 0.00013 0.00019 -0.00001 -0.00005 0.00028 -0.00010 0.00004 0.00003 0.00003 0.00001 0.00008 -0.00001 0.00000 0.00001 0.00004 0.00059 -0.00063 0.00037 -0.00081 0.00044 -0.00079 -0.00048 0.00127 0.00022 -0.00036 0.00015 0.00029 0.00017 0.00017 -0.00022 -0.00022 -0.00021 -0.00015 0.00044 0.00053 0.00061 -0.00003 -0.00008 0.00000 0.00000 -0.00053 -0.00039 -0.00099 0.00084 -0.00001 0.00032 -0.00017 0.00016 -0.00010 -0.00009 0.00007 0.00009 0.00056 0.00036 0.00020 0.00001 -0.00087 0.00129 -0.00069 0.00146 0.00052 0.00085 0.00026 0.00059 0.00092 0.00032 2.66660 2.79267 2.34176 2.75352 2.61157 2.59965 2.05900 2.79121 2.05695 2.66011 2.07599 2.36181 2.57894 2.76622 2.08956 2.09028 2.09026 2.35058 1.86900 1.90735 2.09141 2.28443 1.89289 2.15442 2.23587 1.90676 2.24477 2.13166 2.11109 1.84878 2.32332 2.16974 2.04644 2.06700 1.93933 1.93865 1.93872 1.88240 1.88250 1.87972 3.19545 3.13531 3.14606 3.14421 3.14158 3.14156 3.14162 3.14162 -0.00041 3.14134 3.14078 0.00067 -0.00003 -3.14133 3.14138 0.00008 3.14151 -0.00005 0.00011 -3.14145 0.00047 -3.14128 -3.14143 0.00000 -0.00071 -3.14056 3.14102 0.00118 -3.12178 1.07052 -1.03039 0.01981 -2.07108 2.11119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000086 0.003659 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.418056e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 5 7 7 8 9 10 10 10 10 11 3 6 6 4 7 5 13 6 14 8 15 9 11 12 16 17 18 12 1.4113 1.477 1.2395 1.4569 1.382 1.3757 1.0895 1.4771 1.0884 1.4076 1.0986 1.2498 1.3646 1.4639 1.1057 1.1061 1.1061 1.2439 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 1 1 4 3 3 5 4 4 6 1 1 2 3 3 8 12 12 12 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 6 4 7 7 5 13 13 6 14 14 2 5 5 8 15 15 16 17 18 17 18 18 107.0816 109.2833 119.829 130.8877 108.4526 123.4052 128.1422 109.2278 128.6623 122.11 121.0016 105.9547 133.0437 124.3048 117.2733 118.4219 111.099 111.0668 111.0711 107.8663 107.8721 107.7118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 7 8 9 10 7 8 9 8 9 11 12 8 9 11 9 11 12 11 9 11 12 13 13 13 13 13 13 13 -1 -1 -1 -1 -2 -2 -2 183.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6148 180.2258 180.115 180.0014 180.0027 180.0016 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 6 6 3 3 1 1 7 7 1 1 4 4 3 3 13 13 4 4 14 14 3 3 3 15 15 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 3 3 6 6 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 10 4 7 2 5 5 13 5 13 8 15 8 15 6 14 6 14 1 2 1 2 16 17 18 16 17 0.0069 180.0077 180.0105 -0.0096 -0.0012 -180.0037 179.9979 -0.0046 180.0013 0.0023 0.0023 -179.9967 -0.005 -180.0029 -180.0025 -0.0003 0.0091 -180.0145 180.0071 -0.0165 -178.8944 61.2875 -59.0519 1.1013 -118.7167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.260920 0.000000 1.410559 3.412967 0.000000 2.339955 3.485428 1.480534 0.000000 2.350877 2.485600 2.297406 1.343753 0.000000 1.443710 1.191258 2.304990 2.308564 1.490275 0.000000 2.373901 4.595952 1.344025 2.590246 3.618150 3.572693 0.000000 3.688591 5.823389 2.414066 3.117533 4.389538 4.714859 1.403130 0.000000 4.870438 6.946929 3.540017 3.951063 5.285031 5.804970 2.616871 1.213846 0.000000 8.829824 10.792989 7.451939 7.480824 8.799772 9.613965 6.618797 5.215888 4.002045 0.000000 6.210229 8.237371 4.853195 5.072099 6.415282 7.075526 3.977578 2.574605 1.360759 2.641289 0.000000 7.410486 9.404336 6.041228 6.153921 7.488269 8.232459 5.189627 3.786693 2.572849 1.429197 1.212092 0.000000 3.360375 4.531943 2.246211 1.081163 2.195902 3.371092 2.965688 2.985605 3.509901 6.669411 4.432653 5.414173 0.000000 3.369536 2.896449 3.358926 2.199311 1.078255 2.243239 4.659125 5.316806 6.108264 9.385455 7.138832 8.140574 2.726489 0.000000 2.600099 4.841885 2.124683 3.549548 4.393136 4.000305 1.101096 2.137448 3.256522 7.166560 4.568631 5.755882 4.043416 5.466746 0.000000 9.396677 11.453987 8.060948 8.252794 9.589796 10.293321 7.096082 5.715667 4.527464 1.106034 3.217844 2.105079 7.517432 10.243900 7.499841 0.000000 9.242607 11.133469 7.855904 7.774441 9.063706 9.951161 7.104870 5.718221 4.529008 1.105680 3.218232 2.105504 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0.00045 0.00081 0.00064 0.00079 0.00037 0.00041 -0.00034 0.00072 0.00291 0.00196 -0.00072 0.00038 -0.00803 0.00256 -0.00881 -0.00283 -0.02053 -0.01644 0.02144 -0.02814 0.00937 0.00359 -0.01620 -0.03463 0.00058 -0.00028 0.13033 0.07540 0.00651 0.00274 0.01895 -0.00515 -0.04846 -0.03641 0.00082 -0.06973 0.00463 -0.05892 -0.07478 -0.06290 -0.12078 -0.16911 -0.13984 0.23772 -0.49738 -0.13723 0.43737 -0.32875 0.35673 -0.16817 -0.25898 -0.97972 0.36177 -0.18401 0.02563 -1.17308 -0.47076 -1.53003 0.11161 0.02165 -0.30493 -0.19860 -0.26014 0.32564 0.55633 -0.22082 -0.16596 0.45600 0.38495 -0.26393 -0.03181 0.21989 0.53805 -0.08601 -0.08209 -0.04336 0.21077 -0.00866 0.02760 -0.09361 -0.35507 0.82556 -0.36373 0.21578 0.06750 0.12081 -0.18608 -0.50546 0.27495 0.16327 -0.09870 0.00654 0.02594 0.08316 0.24834 0.16170 0.06969 -0.07975 -0.75454 0.78197 0.68995 0.39312 0.44719 0.71868 -0.05026 0.13406 -1.83362 -1.11982 -0.05741 -0.04939 0.43118 -0.59278 -0.30527 0.93776 -0.01092 -0.08813 0.08140 0.11358 -0.09237 0.00612 0.01009 0.00947 -0.05496 -0.08627 -0.01232 0.01597 0.05551 -0.08312 0.00628 0.00604 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13244 0.85917 0.95970 0.89966 0.99330 1.17218 1.24732 0.17188 0.35431 0.46900 1.13246 0.85918 0.98162 0.81565 1.10151 1.29767 1.00817 0.18688 0.40192 0.34307 1.17446 0.81390 0.77953 0.32943 0.80486 0.90793 0.82330 -0.12357 -0.09272 0.20572 1.17440 0.81402 0.76326 0.52089 0.96962 0.90214 0.74361 0.09123 0.08931 0.21699 1.17436 0.81414 0.75890 0.51119 0.91943 0.93195 0.77990 -0.00239 0.17559 0.24052 1.17458 0.81392 0.80505 0.25264 0.87077 0.84482 0.76307 0.06877 0.15522 0.15717 1.17425 0.81411 0.74603 0.54314 0.90434 0.96366 0.80072 0.08398 0.14305 0.22542 1.17440 0.81385 0.74830 0.32390 0.95886 0.82335 0.81203 -0.02248 0.15093 0.20091 1.17435 0.81387 0.75046 0.22746 0.95723 0.84534 0.82175 0.04426 0.18474 0.17626 1.17412 0.81440 0.72549 0.70846 0.87855 0.94309 0.94815 0.14872 0.21243 0.21644 1.17430 0.81388 0.74339 0.22269 0.95155 0.85461 0.84175 0.07339 0.16097 0.17525 1.17450 0.81384 0.75602 0.30059 0.95707 0.80795 0.78385 -0.02038 0.17599 0.19011 0.51200 0.21103 0.51133 0.21033 0.50111 0.22615 0.50207 0.23848 0.50204 0.23937 0.50205 0.23939 -6.1213 2.6393 0.0001 6.6661 -67.3767 -62.0395 -69.1039 2.7791 -0.0080 0.0038 -1.2033 4.1339 -2.9305 2.7791 -0.0080 0.0038 -278.9795 -2.7231 -0.0218 11.9729 47.9558 -0.0123 8.3114 -1.9546 0.0512 0.0225 -4250.4928 -317.5466 -76.8158 -43.3256 -0.6327 40.2347 0.0452 -0.0622 -0.1331 -798.8595 -783.3138 -76.5075 -0.1708 -0.3588 -6.4571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.367257 0.000000 1.411303 3.495156 0.000000 2.339347 3.545234 1.456947 0.000000 2.358616 2.493517 2.298729 1.375725 0.000000 1.477048 1.239481 2.323372 2.326593 1.477141 0.000000 2.417032 4.734698 1.382004 2.582367 3.653053 3.637344 0.000000 3.738566 5.960036 2.466550 3.129589 4.439475 4.784655 1.407568 0.000000 4.964637 7.128262 3.641091 4.028482 5.395968 5.924838 2.656448 1.249845 0.000000 9.003640 11.056226 7.633879 7.668054 9.019707 9.823564 6.728231 5.322134 4.072294 0.000000 6.312665 8.427949 4.963695 5.174557 6.549594 7.208505 4.020800 2.614399 1.364568 2.707737 0.000000 7.547193 9.629522 6.186035 6.297550 7.663840 8.402160 5.264507 3.858266 2.608430 1.463871 1.243867 0.000000 3.374901 4.586517 2.248933 1.089540 2.220634 3.390669 2.964516 3.001170 3.593149 6.872018 4.548389 5.572219 0.000000 3.397834 2.901749 3.363930 2.224454 1.088425 2.252956 4.691520 5.353781 6.202621 9.591210 7.257572 8.300738 2.728622 0.000000 2.599256 4.953055 2.123256 3.518250 4.394223 4.028807 1.098575 2.158724 3.303075 7.278571 4.617487 5.834842 4.031024 5.473705 0.000000 9.546497 11.697661 8.222753 8.416806 9.786370 10.480088 7.188397 5.810735 4.585428 1.105722 3.271830 2.128589 7.700075 10.428683 7.596625 0.000000 9.412227 11.390927 8.031382 7.960169 9.282997 10.157466 7.206054 5.812959 4.588676 1.106114 3.272765 2.128491 7.112147 9.790881 7.810397 1.787894 0.000000 9.409185 11.383889 8.027020 7.949537 9.271281 10.150021 7.206489 5.813063 4.588818 1.106100 3.272854 2.128534 7.098297 9.775954 7.815199 1.787949 1.786443 0.000000 4.7524381 0.2663687 0.2526370 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3081 LenP2D= 10770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.51D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 125 126 126 126 126 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -534.066553364944 -534.128295212030 -0.061741847086 -534.173878112938 -0.045582900908 -533.879448462245 0.294429650693 -534.253662965223 -0.374214502978 -534.272073881652 -0.018410916429 -534.276713839738 -0.004639958086 -534.277417224597 -0.000703384858 -534.277465137009 -0.000047912412 -534.277470886665 -0.000005749656 -534.277479999136 -0.000009112471 -534.277479006171 0.000000992965 -534.277480141477 -0.000001135306 -534.277480149093 -0.000000007616 -534.277480158586 -0.000000009493 -534.277480160747 -0.000000002162 -534.277480160957 -0.000000000210 -534.277480160973 -0.000000000016 -534.277480160978 -0.000000000005 -534.277480161 19 5.323161290157e+02 -2.324518374429e+03 7.185784986177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40831228e+00 1.03839891e+00 3.23373440e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.014401519 -0.007322540 -0.000008501 0.081273057 -0.002869498 0.000028824 0.030487426 0.022264456 0.000015117 -0.027829931 -0.020577587 -0.000014954 0.027933148 -0.001183095 0.000004842 -0.061054765 0.011623045 -0.000007505 -0.026365512 -0.020706280 -0.000044840 0.050928739 -0.014409171 0.000015290 -0.053467583 0.015056090 0.000018512 -0.023055262 0.005975816 0.000024886 0.047739523 -0.014048412 -0.000041655 -0.032967997 0.009857437 0.000010336 -0.004151722 0.004890117 0.000001238 0.001393556 0.007508696 0.000001826 0.004169647 0.003123813 0.000008171 -0.000287492 -0.000333295 0.000007068 -0.000174603 0.000564806 -0.000531052 -0.000168710 0.000585599 0.000512396 0.081273057 0.021734370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.289891841935 -534.289956789085 -0.000064947151 -534.289930366168 0.000026422917 -534.289958686681 -0.000028320513 -534.289960220021 -0.000001533340 -534.289971761245 -0.000011541224 -534.289971611734 0.000000149511 -534.289971794335 -0.000000182601 -534.289971805360 -0.000000011026 -534.289971827100 -0.000000021740 -534.289971827732 -0.000000000632 -534.289971827769 -0.000000000036 -534.289971827771 -0.000000000002 -534.289971827772 -0.000000000002 -534.289971828 14 5.315941954242e+02 -2.307457632983e+03 7.104638815851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.823803 -18.776232 -10.038000 -9.997742 -9.957675 -9.952754 -9.951466 -9.948231 -9.945207 -9.944769 -9.942077 -9.940669 -1.023182 -0.962741 -0.771691 -0.756352 -0.741699 -0.709125 -0.664869 -0.622722 -0.573013 -0.546956 -0.527667 -0.481516 -0.449548 -0.437163 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29.116819 15.957059 15.955565 15.954993 15.954128 15.951353 15.952650 15.953989 15.954652 15.953742 15.956649 2.438789 2.741166 1.799612 1.713763 1.673403 1.686593 1.755667 1.810995 1.613538 1.791296 1.572755 1.556902 1.350453 1.395508 1.589176 1.406095 0.960298 0.959792 1.449863 2.301003 1.340513 2.292084 1.393878 1.123480 1.662306 1.359719 2.451319 1.270051 1.559985 1.589881 1.454180 1.697263 2.034080 1.721307 1.688915 1.639521 1.732417 1.206584 1.693671 1.356840 1.669148 1.331705 1.584372 1.624962 1.411233 1.476196 1.302584 1.366234 1.514854 1.785172 1.152298 1.251236 1.769298 1.196400 1.218909 1.221849 1.879329 1.636642 1.282766 1.283968 1.883838 1.268470 1.753910 1.674926 1.751603 1.434412 1.372453 1.946431 1.785007 1.724324 1.458819 2.483308 2.184309 1.587369 3.068892 2.221681 1.698466 1.843072 1.681775 3.056778 2.219032 1.891397 2.226958 2.663539 1.866488 3.114843 2.631954 2.645754 2.805393 2.760812 2.944962 2.848672 3.087022 2.923927 3.008658 3.028776 2.511753 2.517625 4.017624 3.436378 3.305006 2.879270 3.396037 2.819857 2.740799 2.838130 5.121361 5.455563 57.385826 57.397617 57.397759 57.386943 57.385665 57.379400 57.394526 57.387330 57.433053 57.437987 105.846722 105.840873 5.315941954242D+02 PT437.200S Mon Mar 5 01:07:28 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C H H H H H H -0.258962 -0.128127 0.377150 -0.285466 -0.303571 0.093976 -0.398715 0.015941 0.004286 -0.769846 -0.011765 0.060466 0.276965 0.278345 0.272732 0.259446 0.258590 0.258555 0.00000 -9.95275 -9.95147 -9.94823 -9.94521 -9.94477 -9.94208 -9.94067 -1.02318 -0.96274 -0.77169 -0.75635 -0.74170 -0.70913 -0.66487 -0.62272 -0.57301 -0.54696 -0.52767 -0.48152 -0.44955 -0.43716 -0.42340 -0.42095 -0.40722 -0.40719 -0.38405 -0.38024 -0.34837 -0.33515 -0.32196 -0.31724 -0.28054 -0.26842 -0.24444 -0.23064 -0.20772 -0.13617 -0.06571 -0.05413 -0.00366 0.02531 0.05183 0.06144 0.08297 0.10014 0.10498 0.10939 0.11999 0.12165 0.12916 0.14878 0.15467 0.17046 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85916 0.96097 0.90703 0.98208 1.16797 1.24551 0.17663 0.36280 0.46934 1.13256 0.85910 0.98496 0.84336 1.05927 1.29827 1.00770 0.20362 0.41884 0.35808 1.17447 0.81395 0.77916 0.33264 0.80410 0.90446 0.81747 -0.11632 -0.09000 0.20797 1.17441 0.81405 0.76221 0.53321 0.95832 0.90709 0.74053 0.09254 0.08455 0.22311 1.17438 0.81417 0.75911 0.51749 0.90929 0.92927 0.77548 0.00143 0.16979 0.24669 1.17466 0.81396 0.80420 0.27073 0.85653 0.82627 0.75418 0.05634 0.15513 0.16865 1.17429 0.81414 0.74715 0.55097 0.89336 0.95889 0.79107 0.07104 0.14735 0.23453 1.17443 0.81393 0.75053 0.33935 0.94454 0.81526 0.80397 -0.03346 0.15462 0.20285 1.17438 0.81395 0.75104 0.26388 0.94351 0.83799 0.81151 0.03432 0.18954 0.18386 1.17416 0.81440 0.72642 0.71510 0.85847 0.94312 0.94865 0.14798 0.21087 0.21384 1.17433 0.81396 0.74384 0.25327 0.93944 0.84651 0.83460 0.05512 0.17058 0.18454 1.17455 0.81391 0.75701 0.35166 0.93981 0.79582 0.76965 -0.03110 0.18321 0.19558 0.50812 0.21851 0.50694 0.21764 0.50220 0.22803 0.50218 0.23758 0.50180 0.23885 0.50182 0.23886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C H H H H H H -0.263958 -0.165771 0.372087 -0.290032 -0.297088 0.119351 -0.382790 0.033988 -0.003986 -0.753006 -0.016178 0.049894 0.273376 0.275426 0.269776 0.260242 0.259353 0.259317 0.00000 -2.68742923e+00 1.01364547e+00 4.63641622e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8308 2.5764 0.0012 7.3005 -67.3293 -62.4819 -69.6800 2.5020 0.0045 0.0047 -0.8322 4.0152 -3.1829 2.5020 0.0045 0.0047 -318.8392 -2.2986 -0.0347 10.9849 49.2444 0.0072 6.8433 -2.0876 0.0578 0.0225 -4412.0119 -311.9967 -78.1675 -57.4671 -0.2244 42.7912 0.0544 0.0930 -0.1564 -834.6285 -823.2987 -75.7543 -0.2059 -0.3391 -6.7020 0 -534.2899718 4.26E-9 1.623E-4 -0.6187332,2.9851721,-2.3664389,1.8602007,0.0033131,0.0034623 C01 [X(C10H6O2)] -2.6874292 1.0136455 0.0004636 @ -0.000382841 -0.000309459 0.000014365 -0.000407289 -0.000078882 0.000015973 0.000150107 -0.000168070 0.000002378 0.000010559 0.000067094 -0.000004235 -0.000096957 -0.000192346 0.000015973 0.000782348 0.000482083 -0.000044772 0.000068042 -0.000018407 -0.000000451 -0.000034232 0.000003861 0.000000612 0.000055556 -0.000010324 0.000001226 0.000101520 -0.000038740 0.000000185 -0.000011148 0.000003174 -0.000000948 -0.000124268 0.000051058 0.000000122 0.000009542 0.000075915 -0.000000765 -0.000042144 0.000084425 0.000001896 0.000024482 0.000016264 -0.000001471 -0.000040633 0.000010037 0.000001125 -0.000031561 0.000010089 -0.000003355 -0.000031084 0.000012227 0.000002140 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265579 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29089.inp" -scrdir="/scratch/" chk=000265579-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 000265579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000795 0.000163 0.037467 0.009299 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.009359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.1096004921 132 312 132 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.367256 0.000000 1.411303 3.495156 0.000000 2.339347 3.545233 1.456947 0.000000 2.358616 2.493517 2.298729 1.375725 0.000000 1.477047 1.239480 2.323372 2.326593 1.477142 0.000000 2.417032 4.734697 1.382003 2.582367 3.653053 3.637343 0.000000 3.738566 5.960036 2.466550 3.129589 4.439475 4.784655 1.407569 0.000000 4.964637 7.128261 3.641090 4.028482 5.395967 5.924837 2.656448 1.249845 0.000000 9.003640 11.056225 7.633879 7.668054 9.019707 9.823564 6.728231 5.322135 4.072295 0.000000 6.312664 8.427948 4.963694 5.174557 6.549593 7.208504 4.020800 2.614398 1.364568 2.707738 0.000000 7.547193 9.629522 6.186035 6.297550 7.663840 8.402160 5.264508 3.858266 2.608431 1.463871 1.243868 0.000000 3.374901 4.586516 2.248933 1.089541 2.220634 3.390669 2.964516 3.001169 3.593149 6.872018 4.548388 5.572219 0.000000 3.397833 2.901748 3.363930 2.224454 1.088425 2.252956 4.691520 5.353781 6.202620 9.591210 7.257572 8.300738 2.728622 0.000000 2.599256 4.953054 2.123255 3.518250 4.394223 4.028806 1.098574 2.158724 3.303075 7.278571 4.617487 5.834842 4.031023 5.473704 0.000000 9.546497 11.697661 8.222753 8.416806 9.786370 10.480088 7.188397 5.810735 4.585428 1.105722 3.271831 2.128589 7.700074 10.428683 7.596626 0.000000 9.412227 11.390926 8.031382 7.960168 9.282997 10.157466 7.206055 5.812959 4.588676 1.106113 3.272765 2.128491 7.112147 9.790881 7.810397 1.787894 0.000000 9.409185 11.383888 8.027020 7.949537 9.271280 10.150020 7.206489 5.813063 4.588818 1.106100 3.272854 2.128534 7.098297 9.775954 7.815199 1.787949 1.786444 0.000000 C10H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,4,5,3,6,2,1/CRV:2.2,3.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.1/rA:18OO1C3C3C3C3C3C2C2CC2C2HHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s7;s8;;s9;s10s11;s4;s5;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 4.7524377 0.2663687 0.2526370 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= 3570 NPrTT= 18798 LenC2= 3081 LenP2D= 10770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.51D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 125 125 126 126 126 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -534.093043001149 -534.141343893805 -0.048300892656 -534.155839085001 -0.014495191196 -533.899879334394 0.255959750607 -534.270556785691 -0.370677451297 -534.277391198292 -0.006834412602 -534.288838045127 -0.011446846835 -534.289885840762 -0.001047795635 -534.289940133449 -0.000054292686 -534.289950742387 -0.000010608939 -534.289953816577 -0.000003074190 -534.289969836457 -0.000016019881 -534.289969647052 0.000000189405 -534.289969864916 -0.000000217864 -534.289969892071 -0.000000027154 -534.289969909683 -0.000000017613 -534.289969911370 -0.000000001687 -534.289969911427 -0.000000000057 -534.289969911431 -0.000000000004 -534.289969911439 -0.000000000008 -534.289969911 20 5.315942097862e+02 -2.307457701908e+03 7.104639217186e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712850. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.55D-15 1.75D-09 XBig12= 3.26D+03 5.33D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.55D-15 1.75D-09 XBig12= 9.39D+02 6.11D+00. 54 vectors produced by pass 2 Test12= 6.55D-15 1.75D-09 XBig12= 5.78D+00 3.06D-01. 54 vectors produced by pass 3 Test12= 6.55D-15 1.75D-09 XBig12= 3.68D-03 9.41D-03. 45 vectors produced by pass 4 Test12= 6.55D-15 1.75D-09 XBig12= 1.03D-06 1.46D-04. 12 vectors produced by pass 5 Test12= 6.55D-15 1.75D-09 XBig12= 1.51D-10 1.67D-06. 2 vectors produced by pass 6 Test12= 6.55D-15 1.75D-09 XBig12= 3.07D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.819 -8.424 87.096 0.024 -0.001 47.767 1161.296 -56.469 177.479 0.112 -0.013 66.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.800S Mon Mar 5 01:09:33 2018 -18.82380 -18.77623 -10.03800 -9.99774 -9.95767 -9.95275 -9.95146 -9.94823 -9.94521 -9.94477 -9.94208 -9.94067 -1.02318 -0.96274 -0.77169 -0.75635 -0.74170 -0.70913 -0.66487 -0.62272 -0.57301 -0.54696 -0.52767 -0.48152 -0.44955 -0.43716 -0.42340 -0.42095 -0.40722 -0.40719 -0.38405 -0.38024 -0.34837 -0.33515 -0.32196 -0.31724 -0.28054 -0.26842 -0.24444 -0.23064 -0.20772 -0.13617 -0.06571 -0.05413 -0.00366 0.02531 0.05183 0.06144 0.08297 0.10014 0.10498 0.10939 0.11999 0.12165 0.12917 0.14878 0.15468 0.17046 0.17553 0.17967 0.19005 0.20184 0.22264 0.22298 0.23248 0.23794 0.24643 0.26941 0.27811 0.29066 0.30441 0.30723 0.31294 0.31772 0.32508 0.34397 0.35883 0.36612 0.36998 0.38958 0.40632 0.43356 0.43635 0.45346 0.46998 0.49780 0.50007 0.50597 0.53546 0.57227 0.60062 0.61719 0.61875 0.69254 0.71294 0.71696 0.72187 0.74922 0.78585 0.79371 0.82403 0.85015 0.86637 0.89795 0.91018 0.91948 0.95777 0.97470 1.01975 1.02243 1.07815 1.10426 1.14491 1.15827 1.21580 1.26460 1.30975 1.34998 1.64469 1.72025 22.21284 22.38564 22.43071 22.47882 22.52496 22.59663 22.65487 22.68236 22.78247 22.82575 41.50879 41.52692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C H H H H H H -0.263960 -0.165770 0.372088 -0.290027 -0.297092 0.119350 -0.382790 0.033982 -0.003980 -0.753002 -0.016176 0.049892 0.273373 0.275427 0.269777 0.260241 0.259353 0.259316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.263960 -0.165770 0.372088 -0.016653 -0.021665 0.119350 -0.113013 0.033982 -0.003980 0.025907 -0.016176 0.049892 0.00000 2.70071874e+00 9.77653435e-01 2.90768999e-05 3.79819237e+02 -8.42438582e+00 8.70958390e+01 2.44727128e-02 -1.29137217e-03 4.77672884e+01 -29.1582 -14.1991 -4.6768 -0.7307 0.0003 0.0007 0.0008 36.3585 46.6784 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 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 -28.8992 36.3505 46.6691 111.4296 124.3367 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