Gaussian 09 GINC-KIMIK2064 CBGUSER 000069065 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10550.inp" -scrdir="/scratch/" chk=000069065.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 23 16 24 15 16 6 7 9 8 10 11 15 12 16 13 17 14 18 12 19 20 14 21 22 1.3589 0.981 1.359 0.981 1.2319 1.2318 1.4152 1.4044 1.4044 1.4045 1.4043 1.3952 1.4604 1.3951 1.4604 1.3952 1.0875 1.3952 1.0875 1.3916 1.0873 1.0874 1.3916 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 7 9 9 8 10 10 11 15 15 12 16 16 13 17 17 14 18 18 12 19 19 11 20 20 14 21 21 13 22 22 3 7 7 4 8 8 111.8722 111.8658 119.282 119.2704 121.4476 119.2717 119.2801 121.4482 120.6741 122.481 116.8449 120.674 122.4826 116.8433 120.6832 121.6091 117.7077 120.6793 121.616 117.7047 120.0438 120.7564 119.1998 120.0544 120.7497 119.1959 120.0383 119.963 119.9987 120.0488 119.9611 119.9902 122.5686 112.2438 125.1875 122.5668 112.2414 125.1918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 5 5 17 17 6 6 18 18 7 7 19 19 9 9 21 21 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 3 7 4 8 8 10 8 10 11 15 11 15 13 17 13 17 12 16 12 16 14 18 14 18 12 19 12 19 1 3 1 3 11 20 11 20 2 4 2 4 14 21 14 21 13 22 13 22 8 20 8 20 10 22 10 22 -0.0864 179.9746 -0.0659 179.9765 0.0062 179.9767 -179.9812 -0.0107 -0.0073 -179.9675 179.9799 0.0197 0.0023 179.9842 -179.9848 -0.003 -0.007 -179.9848 -179.9768 0.0453 0.0115 179.9954 179.9814 -0.0348 0.009 -179.9868 179.9714 -0.0245 -90.099 89.9639 89.9393 -89.9977 0.0087 -179.9863 179.9878 -0.0073 -90.0757 89.9679 89.9457 -90.0107 0.0055 179.995 -179.977 0.0124 -0.0038 179.9958 -179.9883 0.0113 -0.0096 179.9855 179.9863 -0.0186 -0.0048 179.9956 -179.9943 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5810 LenP2D= 20076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.01283 0.01799 0.01823 0.01941 0.02001 0.02006 0.02083 0.02091 0.02094 0.02095 0.02166 0.02169 0.02169 0.02178 0.02194 0.02232 0.02235 0.02345 0.05203 0.06123 0.13849 0.14667 0.15226 0.16000 0.16001 0.16004 0.16014 0.16092 0.19813 0.22002 0.22516 0.22896 0.23909 0.24499 0.24965 0.25001 0.25017 0.25487 0.28206 0.32330 0.34671 0.35113 0.35140 0.35243 0.35260 0.35537 0.35720 0.36981 0.41260 0.41745 0.42149 0.43479 0.43933 0.44792 0.45706 0.45800 0.45888 0.46532 0.50278 0.51194 0.53189 0.53323 0.58074 0.84681 0.90366 RFO step: Lambda=-7.41586359D-07. 1 2 0.00060182 0.00000027 0.00000027 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66111 1.87971 2.66110 1.87970 2.37532 2.37532 2.76197 2.74300 2.71495 2.74294 2.71492 2.65729 2.82539 2.65729 2.82539 2.63716 2.06172 2.63714 2.06174 2.67058 2.06305 2.06305 2.69437 2.07012 2.07012 1.88495 1.88493 2.07672 2.06975 2.13671 2.07674 2.06982 2.13663 2.09179 2.13815 2.05325 2.09181 2.13811 2.05327 2.11268 2.06818 2.10233 2.11267 2.06819 2.10233 2.11466 2.07681 2.09171 2.11465 2.07681 2.09173 2.10074 2.08906 2.09339 2.10071 2.08906 2.09342 2.08785 1.95570 2.23963 2.08795 1.95560 2.23964 0.00037 -3.14098 0.00002 3.14128 -0.00062 -3.14137 3.14137 0.00062 0.00046 3.14148 -3.14155 -0.00053 -0.00051 3.14061 3.14150 -0.00057 0.00027 3.14081 3.14098 -0.00166 -0.00029 3.14127 -3.14101 0.00055 0.00007 -3.14090 -3.14098 0.00123 -3.14127 0.00059 -0.00024 -3.14156 0.00027 -3.14084 -3.14032 0.00176 3.13599 -0.00598 -0.00663 3.13459 0.00006 3.14125 -3.14105 0.00014 -0.00016 3.14108 3.14146 -0.00048 -0.00045 3.14065 3.14052 -0.00156 0.00029 -3.14096 -3.14090 0.00104 0.00018 -0.00004 0.00019 -0.00003 -0.00004 -0.00005 0.00001 -0.00023 -0.00009 -0.00019 -0.00007 0.00012 -0.00015 0.00012 -0.00013 0.00007 0.00005 0.00008 0.00004 0.00005 0.00000 -0.00001 0.00008 0.00000 0.00000 -0.00005 -0.00004 0.00002 0.00006 -0.00008 0.00001 0.00003 -0.00005 0.00005 -0.00018 0.00013 0.00004 -0.00016 0.00012 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00014 -0.00006 -0.00008 0.00011 -0.00004 -0.00007 0.00001 -0.00001 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 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00031 0.00003 0.00030 0.00004 0.00003 0.00004 -0.00011 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 -0.00007 0.00001 -0.00007 -0.00003 0.00005 -0.00003 0.00006 -0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00012 -0.00009 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00003 -0.00027 0.00024 0.00002 -0.00026 0.00023 -0.00005 -0.00013 0.00019 -0.00005 -0.00014 0.00019 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00008 0.00015 -0.00023 0.00006 0.00016 -0.00022 0.00018 0.00049 0.00008 0.00055 0.00047 0.00020 0.00019 -0.00008 -0.00033 0.00002 -0.00004 0.00030 0.00004 -0.00020 -0.00025 -0.00049 -0.00040 0.00005 -0.00012 0.00033 0.00006 -0.00018 -0.00023 -0.00046 0.00012 0.00001 -0.00021 -0.00033 0.00182 0.00216 0.00216 0.00250 0.00019 0.00005 -0.00023 -0.00038 0.00149 0.00200 0.00193 0.00244 0.00004 -0.00012 0.00028 0.00013 0.00001 -0.00013 0.00026 0.00011 -0.00005 0.00009 0.00006 0.00021 -0.00006 0.00008 0.00009 0.00024 0.00037 -0.00005 0.00037 -0.00004 -0.00016 -0.00018 0.00007 -0.00030 -0.00013 -0.00025 -0.00009 0.00014 -0.00027 0.00015 -0.00024 0.00014 0.00002 0.00015 0.00000 0.00011 -0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00023 -0.00021 -0.00004 0.00011 -0.00007 -0.00004 0.00005 -0.00002 0.00019 -0.00023 0.00004 0.00017 -0.00021 0.00003 -0.00012 0.00045 -0.00033 -0.00011 0.00045 -0.00034 -0.00014 -0.00020 0.00034 -0.00015 -0.00018 0.00033 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00000 0.00023 -0.00049 0.00025 0.00014 -0.00038 0.00024 0.00004 -0.00049 0.00007 -0.00036 -0.00011 -0.00004 -0.00003 0.00003 0.00007 0.00000 -0.00001 -0.00007 0.00003 0.00049 0.00011 0.00056 0.00011 0.00008 0.00004 0.00001 -0.00010 0.00038 -0.00003 0.00045 -0.00003 -0.00049 0.00003 -0.00043 -0.00135 -0.00193 -0.00141 -0.00199 -0.00008 -0.00046 -0.00005 -0.00043 -0.00066 -0.00114 -0.00069 -0.00116 -0.00004 0.00038 -0.00050 -0.00009 0.00010 0.00049 -0.00039 0.00000 0.00004 0.00042 0.00050 0.00088 -0.00003 -0.00043 -0.00044 -0.00084 0.00067 -0.00002 0.00068 0.00000 -0.00013 -0.00014 -0.00004 -0.00034 -0.00017 -0.00029 -0.00014 0.00015 -0.00035 0.00017 -0.00031 0.00011 0.00007 0.00013 0.00005 0.00007 -0.00001 -0.00002 0.00009 0.00000 -0.00001 -0.00035 -0.00030 -0.00004 0.00016 -0.00012 -0.00004 0.00009 -0.00005 0.00022 -0.00050 0.00028 0.00020 -0.00047 0.00027 -0.00017 0.00031 -0.00014 -0.00016 0.00031 -0.00015 -0.00017 -0.00018 0.00035 -0.00017 -0.00017 0.00034 0.00004 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00031 -0.00034 0.00002 0.00020 -0.00023 0.00002 0.00021 -0.00001 0.00016 0.00019 0.00036 0.00016 0.00016 -0.00005 -0.00027 0.00002 -0.00005 0.00023 0.00007 0.00029 -0.00015 0.00007 -0.00029 0.00013 -0.00008 0.00034 -0.00004 0.00020 -0.00025 -0.00001 0.00009 -0.00048 -0.00018 -0.00075 0.00047 0.00023 0.00075 0.00050 0.00011 -0.00040 -0.00029 -0.00080 0.00083 0.00087 0.00124 0.00128 0.00000 0.00026 -0.00022 0.00003 0.00011 0.00036 -0.00013 0.00012 -0.00001 0.00051 0.00056 0.00109 -0.00009 -0.00034 -0.00035 -0.00060 2.66178 1.87970 2.66178 1.87969 2.37519 2.37518 2.76193 2.74266 2.71479 2.74266 2.71478 2.65745 2.82504 2.65746 2.82508 2.63727 2.06179 2.63727 2.06179 2.67065 2.06304 2.06304 2.69446 2.07012 2.07012 1.88461 1.88463 2.07668 2.06991 2.13660 2.07670 2.06992 2.13657 2.09201 2.13764 2.05353 2.09201 2.13764 2.05354 2.11250 2.06849 2.10219 2.11251 2.06850 2.10218 2.11449 2.07663 2.09206 2.11448 2.07664 2.09206 2.10077 2.08902 2.09339 2.10076 2.08903 2.09339 2.08817 1.95537 2.23965 2.08815 1.95538 2.23966 0.00058 -3.14099 0.00018 3.14147 -0.00026 -3.14121 3.14153 0.00057 0.00019 3.14150 3.14158 -0.00029 -0.00044 3.14089 3.14135 -0.00050 -0.00003 3.14094 3.14090 -0.00132 -0.00033 3.14147 -3.14127 0.00054 0.00016 -3.14138 -3.14116 0.00048 -3.14080 0.00081 0.00051 -3.14106 0.00038 -3.14124 -3.14061 0.00095 3.13682 -0.00511 -0.00539 3.13587 0.00006 3.14151 -3.14128 0.00018 -0.00005 3.14145 3.14132 -0.00036 -0.00046 3.14116 3.14109 -0.00047 0.00020 -3.14130 -3.14125 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000062 0.003092 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.610708e-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 R25 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 23 16 24 15 16 6 7 9 8 10 11 15 12 16 13 17 14 18 12 19 20 14 21 22 1.4082 0.9947 1.4082 0.9947 1.257 1.257 1.4616 1.4515 1.4367 1.4515 1.4367 1.4062 1.4951 1.4062 1.4951 1.3955 1.091 1.3955 1.091 1.4132 1.0917 1.0917 1.4258 1.0955 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 16 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 7 9 9 8 10 10 11 15 15 12 16 16 13 17 17 14 18 18 12 19 19 11 20 20 14 21 21 13 22 22 3 7 7 4 8 8 107.9999 107.9987 118.9873 118.588 122.4247 118.9882 118.5921 122.4197 119.8507 122.5067 117.6426 119.8518 122.5045 117.6437 121.0475 118.4979 120.4546 121.047 118.4984 120.4546 121.1613 118.9924 119.8463 121.1606 118.9924 119.847 120.3634 119.6941 119.9425 120.362 119.6941 119.9439 119.6252 112.0536 128.3213 119.6305 112.0478 128.3217 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 23 23 24 24 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 5 5 17 17 6 6 18 18 7 7 19 19 9 9 21 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 15 15 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 3 7 4 8 8 10 8 10 11 15 11 15 13 17 13 17 12 16 12 16 14 18 14 18 12 19 12 19 1 3 1 3 11 20 11 20 2 4 2 4 14 21 14 21 13 22 13 22 8 20 8 20 10 22 10 0.0209 -179.9652 0.0014 179.9821 -0.0357 -179.9874 179.9872 0.0355 0.0263 179.9937 180.0025 -0.0301 -0.0292 179.9436 179.9945 -0.0327 0.0152 179.9551 179.965 -0.095 -0.0168 179.9816 -179.9668 0.0316 0.0042 -179.9606 -179.9648 0.0705 -179.9817 0.0337 -0.0136 -179.9982 0.0155 -179.9566 -179.9273 0.1006 179.6789 -0.3424 -0.3799 179.5988 0.0032 179.9804 -179.969 0.0082 -0.0094 179.9708 179.9922 -0.0276 -0.0257 179.9461 179.9387 -0.0894 0.0166 -179.9635 -179.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187245 0.000000 2.272931 6.931780 0.000000 6.932379 2.272975 7.401572 0.000000 3.230826 4.468350 3.311845 4.587875 0.000000 4.468543 3.230781 4.587770 3.311953 1.415241 0.000000 2.341351 4.925388 2.392450 5.058340 1.404402 2.433008 0.000000 4.925526 2.341431 5.058190 2.392433 2.432951 1.404486 2.788872 0.000000 3.469163 5.550524 3.509795 5.672935 1.404353 2.432821 2.450000 3.712108 0.000000 5.550933 3.468759 5.672609 3.510093 2.432863 1.404262 3.712107 2.450000 2.788670 0.000000 3.148600 4.391308 3.225692 4.507451 2.432729 2.808590 1.395206 2.414067 3.723801 4.212781 0.000000 4.391332 3.148632 4.507313 3.225690 2.808409 2.432729 2.414010 1.395123 4.212691 3.723703 1.391637 0.000000 4.788235 5.682582 4.847862 5.780766 2.432829 2.808502 3.723918 4.212917 1.395244 2.414027 4.865500 5.060510 0.000000 5.683067 4.787590 5.780275 4.848207 2.808495 2.432629 4.212827 3.723821 2.413972 1.395160 5.060510 4.865300 1.391634 0.000000 1.358871 6.344793 1.231862 6.492573 2.511602 3.792445 1.460443 4.247817 2.921562 4.944231 2.433059 3.722782 4.316804 5.154957 0.000000 6.345037 1.359013 6.492327 1.231792 3.792431 2.511693 4.247811 1.460441 4.944278 2.921646 3.722782 2.432967 5.155102 4.316804 5.705187 0.000000 3.026404 6.524045 3.003371 6.660510 2.180768 3.431868 2.720660 4.608683 1.087492 3.875513 4.109915 4.878088 2.130806 3.383071 2.602576 5.923020 0.000000 6.524524 3.026047 6.660188 3.003776 3.431930 2.180757 4.608732 2.720750 3.875510 1.087493 4.878241 4.109915 3.383073 2.130698 5.923021 2.602773 4.961846 0.000000 3.216061 5.182170 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6.431127 4.137684 5.297887 3.996465 6.450279 5.432236 7.306726 1.949976 7.432878 3.481572 6.047684 3.906217 7.446818 5.823987 9.044693 0.000000 0.8613245 0.4092534 0.3060781 -10.04761 -9.93403 -9.93400 -9.93287 -9.93257 -9.92466 -9.92428 -9.91631 -9.91629 -9.91578 -9.91543 -1.04708 -1.04705 -0.95803 -0.95801 -0.83285 -0.77665 -0.75312 -0.70124 -0.68533 -0.65903 -0.59926 -0.58682 -0.58098 -0.55251 -0.50481 -0.49154 -0.47574 -0.46326 -0.43332 -0.42401 -0.42372 -0.41681 -0.40443 -0.39391 -0.38683 -0.38000 -0.37536 -0.36701 -0.34681 -0.34186 -0.31789 -0.31585 -0.31404 -0.29157 -0.29051 -0.28272 -0.24572 -0.24524 -0.24084 -0.20754 -0.09220 -0.06095 -0.05671 -0.05232 -0.02583 0.02743 0.03576 0.04030 0.09693 0.10407 0.10973 0.12037 0.12526 0.12780 0.14559 0.14945 0.18427 0.18943 0.18995 0.21545 0.21660 0.22240 0.23678 0.25295 0.25436 0.25588 0.26791 0.26858 0.27736 0.29219 0.29752 0.30625 0.32447 0.32707 0.33450 0.33824 0.34443 0.34526 0.35636 0.37445 0.38051 0.39027 0.39291 0.39602 0.40056 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85940 0.95553 0.86607 1.06610 1.25592 1.14830 0.25609 0.50428 0.33855 1.13232 0.85940 0.95553 0.86613 1.06612 1.25593 1.14819 0.25615 0.50433 0.33853 1.13252 0.85916 0.97723 0.85190 1.23365 1.00765 1.14348 0.34929 0.36356 0.28943 1.13252 0.85916 0.97723 0.85187 1.23360 1.00763 1.14359 0.34918 0.36353 0.28949 1.17425 0.81370 0.75705 0.42171 0.93092 0.93459 0.79191 -0.19709 -0.05032 0.20733 1.17425 0.81370 0.75705 0.42168 0.93092 0.93459 0.79190 -0.19714 -0.05035 0.20732 1.17421 0.81379 0.76046 0.35384 0.90171 0.94516 0.81111 -0.12334 -0.14077 0.20240 1.17421 0.81379 0.76046 0.35380 0.90170 0.94516 0.81112 -0.12337 -0.14076 0.20240 1.17432 0.81395 0.75155 0.56294 0.95039 0.92476 0.76159 0.17873 0.02681 0.23345 1.17432 0.81395 0.75155 0.56287 0.95041 0.92480 0.76163 0.17874 0.02677 0.23343 1.17433 0.81400 0.75419 0.53904 0.93097 0.94281 0.76513 0.10681 0.14283 0.23564 1.17433 0.81400 0.75418 0.53904 0.93098 0.94282 0.76514 0.10680 0.14278 0.23563 1.17437 0.81407 0.75552 0.52198 0.93022 0.94631 0.75104 0.01091 0.11338 0.23894 1.17437 0.81407 0.75552 0.52193 0.93023 0.94634 0.75104 0.01086 0.11335 0.23893 1.17452 0.81372 0.80645 0.26439 0.94123 0.73261 0.81385 0.16652 0.22064 0.07742 1.17452 0.81372 0.80645 0.26445 0.94124 0.73259 0.81382 0.16651 0.22064 0.07742 0.51977 0.23391 0.51976 0.23389 0.51803 0.22720 0.51802 0.22725 0.51967 0.24168 0.51968 0.24169 0.47785 0.13665 0.47786 0.13666 0.0008 -0.6829 0.0003 0.6829 -78.2832 -76.6104 -102.6236 0.0033 16.3364 -0.0005 7.5559 9.2287 -16.7846 0.0033 16.3364 -0.0005 0.0405 -5.9211 0.0052 0.0065 0.7961 -0.0017 -0.0112 -1.2182 -0.0108 15.6774 -2193.7262 -1226.6321 -292.2484 0.1001 378.6214 -0.0069 0.0120 0.5199 -0.0017 -634.6932 -552.0665 -316.3243 -0.0122 5.5487 -0.0092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.748275 0.000000 2.304980 7.491773 0.000000 7.491863 2.305043 7.529979 0.000000 3.776145 4.911354 3.063847 4.515795 0.000000 4.911458 3.776029 4.515839 3.063799 1.461571 0.000000 2.408218 5.015569 2.479114 5.267383 1.451535 2.509858 0.000000 5.015660 2.408135 5.267391 2.479122 2.509842 1.451502 2.868449 0.000000 4.415052 6.215540 2.889943 5.450679 1.436691 2.491955 2.531281 3.813604 0.000000 6.215674 4.414829 5.450810 2.889739 2.491992 1.436674 3.813645 2.531177 2.836589 0.000000 2.676938 4.086818 3.680764 4.918277 2.473094 2.860355 1.406180 2.455816 3.801716 4.296668 0.000000 4.086914 2.676842 4.918284 3.680770 2.860365 2.473077 2.455828 1.406177 4.296693 3.801643 1.413211 0.000000 5.807902 6.584127 4.203784 5.329708 2.465695 2.857153 3.804350 4.308383 1.395522 2.447819 4.938609 5.138530 0.000000 6.584330 5.807673 5.329929 4.203534 2.857210 2.465667 4.308472 3.804255 2.447842 1.395515 5.138550 4.938565 1.425798 0.000000 1.408197 6.440537 1.256963 6.756735 2.583590 3.902514 1.495133 4.361728 3.025740 5.075209 2.482664 3.799379 4.421231 5.281344 0.000000 6.440640 1.408195 6.756741 1.256966 3.902481 2.583535 4.361730 1.495133 5.075119 3.025544 3.799382 2.482677 5.281173 4.421028 5.853080 0.000000 4.049886 7.089904 2.101337 6.496486 2.179481 3.476360 2.748484 4.685017 1.091015 3.927602 4.145289 4.927029 2.163609 3.440462 2.654299 6.034782 0.000000 7.090010 4.049608 6.496609 2.101060 3.476396 2.179478 4.685039 2.748359 3.927611 1.091024 4.926969 4.145174 3.440454 2.163611 6.034851 2.654037 5.018624 0.000000 2.244019 4.680254 3.910884 5.841141 3.459074 3.952064 2.158091 3.439192 4.684462 5.388383 1.091721 2.173633 5.909984 6.204193 2.654852 4.656203 4.846214 6.002540 0.000000 4.680349 2.243934 5.841150 3.910897 3.952074 3.459051 3.439206 2.158088 5.388408 4.684362 2.173640 1.091721 6.204160 5.909914 4.656199 2.654873 6.002610 4.846054 2.499868 0.000000 6.467004 7.669437 4.584993 6.323768 3.455583 3.952592 4.687835 5.403842 2.159188 3.436337 5.913772 6.207469 1.095459 2.189090 5.058891 6.351071 2.491191 4.341630 6.834792 7.280910 0.000000 7.669649 6.466742 6.324017 4.584695 3.952651 3.455558 5.403932 4.687728 3.436367 2.159183 6.207482 5.913712 2.189107 1.095461 6.351255 5.058652 4.341648 2.491189 7.280935 6.834696 2.519376 0.000000 0.994701 7.742938 2.341517 8.442586 4.522962 5.764361 3.259083 5.973709 4.929463 7.006026 3.668505 5.079973 6.318199 7.237243 1.959119 7.414890 4.363273 7.930225 3.203795 5.666337 6.848706 8.301685 0.000000 7.742928 0.994693 8.442505 2.341592 5.764269 4.522862 5.973621 3.259008 7.005896 4.929253 5.079868 3.668401 7.237043 6.317974 7.414789 1.959096 7.930117 4.363005 5.666223 3.203679 8.301472 6.848440 8.737581 0.000000 0.7997530 0.4158251 0.2735802 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6328 NPrTT= 33256 LenC2= 5788 LenP2D= 19934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.33D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -761.717799562032 -761.626490012141 0.091309549891 -761.905161323210 -0.278671311069 -761.801081967377 0.104079355833 -762.006492915225 -0.205410947849 -762.035502854924 -0.029009939699 -762.036087851905 -0.000584996981 -762.036135320001 -0.000047468096 -762.036141958144 -0.000006638143 -762.035984119161 0.000157838983 -762.035984070937 0.000000048224 -762.035984225566 -0.000000154629 -762.035984542855 -0.000000317288 -762.035984566456 -0.000000023601 -762.035984567051 -0.000000000595 -762.035984567113 -0.000000000063 -762.035984567139 -0.000000000026 -762.035984567109 0.000000000030 -762.035984567 18 7.596496545072e+02 -3.833477381078e+03 1.285942145349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26965453e-04 -2.68679793e-01 1.07263757e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001716223 -0.000006146 0.029494421 0.001764753 -0.000007977 -0.029409700 0.020064994 0.001866047 -0.027190343 -0.020121033 0.001894305 0.027255160 0.009866364 -0.002395573 0.000405221 -0.009881226 -0.002229163 -0.000441946 -0.009192867 0.024769096 0.003229532 0.009195065 0.024667160 -0.003230096 0.007996982 -0.023926309 0.000095617 -0.008031775 -0.023929632 -0.000072620 0.017356427 0.000300698 0.000066054 -0.017350188 0.000410370 -0.000049765 0.025235799 0.002144434 -0.000376743 -0.025207467 0.002033298 0.000375722 -0.001577325 -0.006010377 -0.003525697 0.001588246 -0.006051344 0.003387145 0.005419931 0.003705810 -0.000297738 -0.005417307 0.003715810 0.000298769 0.003859291 0.003369040 0.000152100 -0.003842170 0.003347535 -0.000158219 0.003553274 -0.005003180 -0.000095462 -0.003560962 -0.005007487 0.000094538 0.013046344 0.001173018 -0.001599847 -0.013048928 0.001170569 0.001593896 0.029494421 0.011472828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.068446549197 -762.069349728941 -0.000903179744 -762.069355668927 -0.000005939986 -762.069353179643 0.000002489284 -762.069357682933 -0.000004503290 -762.069195557442 0.000162125491 -762.069195880910 -0.000000323468 -762.069195704604 0.000000176306 -762.069195931202 -0.000000226598 -762.069195937410 -0.000000006208 -762.069195937946 -0.000000000536 -762.069195937997 -0.000000000051 -762.069195937998 -0.000000000001 -762.069195938 13 7.585184340446e+02 -3.795780257689e+03 1.267998595949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3.021385 3.094795 2.635677 3.093369 3.094991 3.038082 2.805110 2.886702 2.913039 3.070765 2.955252 4.800480 4.685283 5.200473 5.144480 57.414393 57.406458 57.402772 57.400422 57.398864 57.409020 57.407050 57.401947 57.396540 57.402258 57.390806 57.376285 105.852803 105.852215 105.840572 105.840308 7.585184340446D+02 PT3494.600S Sat Jun 3 15:07:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C H H H H H H H H -0.382556 -0.382635 -0.207871 -0.207793 0.215943 0.216086 0.301429 0.301488 -0.378500 -0.378474 -0.405741 -0.405692 -0.256733 -0.256648 -0.011352 -0.011381 0.246326 0.246341 0.254769 0.254733 0.238648 0.238635 0.385502 0.385478 0.00000 -10.05147 -9.95110 -9.95107 -9.94258 -9.94238 -9.93088 -9.93058 -9.91716 -9.91689 -9.90954 -9.90952 -1.02665 -1.02664 -0.94409 -0.94395 -0.81718 -0.76677 -0.74187 -0.69079 -0.67889 -0.64518 -0.58754 -0.57454 -0.56271 -0.53898 -0.49092 -0.47904 -0.46065 -0.45341 -0.43827 -0.42178 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85938 0.95232 0.89269 1.06419 1.11217 1.26965 0.29193 0.34875 0.51917 1.13236 0.85938 0.95232 0.89269 1.06417 1.11216 1.26968 0.29192 0.34875 0.51918 1.13253 0.85915 0.97435 0.86466 1.18948 1.16555 1.02065 0.33417 0.33230 0.38383 1.13253 0.85915 0.97435 0.86466 1.18959 1.16552 1.02057 0.33429 0.33227 0.38372 1.17436 0.81374 0.75092 0.49920 0.90712 0.91859 0.76862 -0.21387 -0.07538 0.20995 1.17436 0.81374 0.75092 0.49918 0.90712 0.91861 0.76863 -0.21390 -0.07536 0.20998 1.17434 0.81384 0.75267 0.47898 0.87687 0.93790 0.78882 -0.05287 -0.09804 0.23699 1.17434 0.81384 0.75268 0.47897 0.87687 0.93791 0.78882 -0.05284 -0.09799 0.23697 1.17436 0.81396 0.75284 0.57778 0.97485 0.90360 0.74075 0.19378 0.02629 0.23068 1.17436 0.81396 0.75284 0.57778 0.97485 0.90361 0.74076 0.19379 0.02628 0.23065 1.17438 0.81395 0.75375 0.58355 0.93276 0.95219 0.72787 0.03568 0.14857 0.22012 1.17438 0.81395 0.75375 0.58355 0.93276 0.95218 0.72787 0.03561 0.14856 0.22017 1.17442 0.81409 0.75567 0.54283 0.91930 0.94457 0.73919 0.00432 0.11185 0.24005 1.17442 0.81409 0.75567 0.54285 0.91930 0.94457 0.73919 0.00434 0.11186 0.24004 1.17464 0.81379 0.80378 0.25518 0.92159 0.78659 0.72675 0.14715 0.07335 0.17492 1.17464 0.81379 0.80378 0.25517 0.92154 0.78659 0.72679 0.14717 0.07334 0.17490 0.50741 0.18570 0.50740 0.18571 0.51070 0.20097 0.51070 0.20097 0.51540 0.25039 0.51540 0.25039 0.47099 0.14061 0.47100 0.14061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C H H H H H H H H -0.442623 -0.442617 -0.256652 -0.256649 0.246742 0.246723 0.090485 0.090432 -0.388905 -0.388882 -0.342813 -0.342787 -0.246295 -0.246329 0.122255 0.122273 0.306891 0.306894 0.288323 0.288324 0.234206 0.234208 0.388401 0.388396 0.00000 -3.92221161e-04 6.44738982e-01 2.75305723e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 1.6388 0.0070 1.6388 -85.8447 -79.2068 -94.2316 0.0015 0.4907 -0.0311 0.5830 7.2209 -7.8039 0.0015 0.4907 -0.0311 -0.0601 -6.1349 0.0805 -0.0011 82.0966 0.2520 0.0276 12.9934 -0.0024 4.5920 -2539.8638 -1535.5428 -108.0383 0.0137 -70.4945 -0.0223 -0.2518 -90.4648 -0.0754 -620.2145 -494.7509 -335.4753 -0.2042 -18.6960 -0.0339 0 -762.0691959 9.986E-9 8.55E-5 0.4334615,5.3685279,-5.8019894,0.0011019,0.3648202,-0.0231053 C01 [X(C12H8O4)] -0.0003922 0.644739 0.0027531 @ 0.000008751 0.000234363 0.000014365 -0.000026224 0.000222460 -0.000009659 -0.000098726 -0.000032093 0.000020401 0.000090886 -0.000009618 0.000005705 0.000136071 0.000047460 0.000007504 -0.000129457 0.000053324 -0.000009454 0.000056937 -0.000155927 0.000025083 -0.000063111 -0.000148549 -0.000020954 0.000034154 0.000192191 -0.000019510 -0.000037862 0.000176040 0.000019263 -0.000061358 0.000125561 -0.000037302 0.000060998 0.000126291 0.000046104 0.000021888 -0.000056543 -0.000019949 -0.000019275 -0.000057338 0.000020381 -0.000006857 -0.000287789 -0.000053237 0.000027900 -0.000282027 0.000005974 0.000050317 -0.000022137 0.000017856 -0.000040861 -0.000023079 -0.000013048 0.000035621 -0.000027082 0.000038074 -0.000033402 -0.000027459 -0.000036905 0.000002889 0.000001903 0.000021189 0.000000300 0.000002089 -0.000023980 -0.000043673 -0.000028660 0.000006149 0.000034093 -0.000023380 -0.000004052 208.12599999999992 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000069065 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11517.inp" -scrdir="/scratch/" chk=000069065-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 000069065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000085 0.018468 0.002918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.886138e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.1939999030 176 416 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.748275 0.000000 2.304980 7.491773 0.000000 7.491863 2.305044 7.529980 0.000000 3.776146 4.911354 3.063847 4.515795 0.000000 4.911459 3.776029 4.515840 3.063799 1.461571 0.000000 2.408218 5.015569 2.479114 5.267384 1.451535 2.509859 0.000000 5.015660 2.408135 5.267391 2.479123 2.509841 1.451502 2.868449 0.000000 4.415053 6.215540 2.889943 5.450680 1.436692 2.491955 2.531281 3.813604 0.000000 6.215674 4.414829 5.450810 2.889739 2.491992 1.436673 3.813645 2.531177 2.836589 0.000000 2.676938 4.086818 3.680763 4.918277 2.473094 2.860355 1.406180 2.455816 3.801716 4.296667 0.000000 4.086914 2.676842 4.918285 3.680770 2.860366 2.473078 2.455828 1.406177 4.296694 3.801643 1.413211 0.000000 5.807902 6.584127 4.203784 5.329708 2.465694 2.857152 3.804350 4.308383 1.395522 2.447818 4.938608 5.138530 0.000000 6.584330 5.807673 5.329929 4.203534 2.857209 2.465666 4.308471 3.804255 2.447842 1.395514 5.138550 4.938565 1.425798 0.000000 1.408197 6.440537 1.256963 6.756735 2.583590 3.902514 1.495132 4.361728 3.025740 5.075209 2.482664 3.799379 4.421231 5.281344 0.000000 6.440640 1.408195 6.756742 1.256967 3.902481 2.583535 4.361730 1.495133 5.075119 3.025545 3.799381 2.482676 5.281173 4.421028 5.853080 0.000000 4.049886 7.089904 2.101338 6.496486 2.179481 3.476360 2.748483 4.685016 1.091014 3.927601 4.145288 4.927029 2.163609 3.440462 2.654299 6.034782 0.000000 7.090011 4.049608 6.496610 2.101060 3.476396 2.179478 4.685040 2.748360 3.927612 1.091024 4.926969 4.145174 3.440453 2.163610 6.034851 2.654037 5.018624 0.000000 2.244019 4.680254 3.910884 5.841141 3.459074 3.952064 2.158091 3.439192 4.684462 5.388383 1.091722 2.173633 5.909984 6.204193 2.654852 4.656203 4.846214 6.002540 0.000000 4.680349 2.243934 5.841150 3.910898 3.952074 3.459051 3.439206 2.158088 5.388408 4.684361 2.173640 1.091721 6.204160 5.909914 4.656199 2.654872 6.002610 4.846054 2.499868 0.000000 6.467005 7.669438 4.584994 6.323769 3.455584 3.952592 4.687835 5.403843 2.159188 3.436337 5.913772 6.207470 1.095460 2.189091 5.058891 6.351072 2.491191 4.341631 6.834792 7.280910 0.000000 7.669649 6.466743 6.324017 4.584695 3.952650 3.455558 5.403932 4.687728 3.436367 2.159183 6.207482 5.913712 2.189106 1.095461 6.351255 5.058652 4.341647 2.491189 7.280935 6.834696 2.519376 0.000000 0.994701 7.742938 2.341517 8.442587 4.522962 5.764361 3.259082 5.973709 4.929463 7.006026 3.668505 5.079973 6.318199 7.237243 1.959119 7.414889 4.363273 7.930225 3.203795 5.666337 6.848706 8.301685 0.000000 7.742929 0.994694 8.442506 2.341593 5.764269 4.522863 5.973622 3.259008 7.005897 4.929253 5.079868 3.668401 7.237043 6.317973 7.414789 1.959096 7.930117 4.363005 5.666223 3.203680 8.301473 6.848441 8.737581 0.000000 C12H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7997530 0.4158251 0.2735801 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= 6328 NPrTT= 33256 LenC2= 5788 LenP2D= 19934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.33D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -761.764288951797 -761.849089804552 -0.084800852755 -761.886601187932 -0.037511383380 -761.436744672353 0.449856515579 -762.039343100290 -0.602598427937 -762.067270369468 -0.027927269178 -762.069244568367 -0.001974198899 -762.069316635880 -0.000072067513 -762.069326033694 -0.000009397814 -762.069327055367 -0.000001021672 -762.069181834139 0.000145221228 -762.069182036773 -0.000000202634 -762.069182011605 0.000000025168 -762.069182176672 -0.000000165067 -762.069182183026 -0.000000006354 -762.069182183770 -0.000000000744 -762.069182183841 -0.000000000071 -762.069182183842 -0.000000000001 -762.069182184 18 7.585185028466e+02 -3.795780448248e+03 1.267998763315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 7.46D+02 2.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 2.58D+02 3.28D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 1.32D+00 1.51D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 1.63D-03 5.07D-03. 66 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 5.36D-07 8.55D-05. 16 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 3.64D-11 6.35D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 7.12D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.649 -0.002 192.607 -0.005 0.008 54.887 450.865 -0.007 456.987 -0.094 0.117 81.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.100S Sat Jun 3 15:11:56 2017 -18.81852 -18.81851 -18.77741 -18.77740 -10.05148 -10.05146 -9.95109 -9.95107 -9.94258 -9.94238 -9.93088 -9.93058 -9.91716 -9.91689 -9.90954 -9.90952 -1.02665 -1.02664 -0.94409 -0.94395 -0.81718 -0.76677 -0.74187 -0.69079 -0.67889 -0.64518 -0.58754 -0.57454 -0.56271 -0.53898 -0.49091 -0.47904 -0.46065 -0.45340 -0.43827 -0.42178 -0.41396 -0.40761 -0.40449 -0.39032 -0.38828 -0.37175 -0.36925 -0.35715 -0.35025 -0.34485 -0.31619 -0.31132 -0.30882 -0.28797 -0.28553 -0.27156 -0.24517 -0.24121 -0.23606 -0.21709 -0.13050 -0.05988 -0.05929 -0.05049 0.02246 0.03229 0.03242 0.04492 0.09986 0.10900 0.11918 0.13112 0.13412 0.14189 0.14348 0.15641 0.17088 0.18012 0.18625 0.18969 0.20579 0.21320 0.22928 0.23812 0.25618 0.25784 0.25931 0.26610 0.27820 0.28175 0.28622 0.31014 0.31313 0.32881 0.33204 0.33459 0.33890 0.34334 0.35702 0.37435 0.37551 0.38804 0.38855 0.39309 0.40049 0.40668 0.41559 0.42004 0.42056 0.42866 0.43173 0.46897 0.47514 0.47846 0.48699 0.50408 0.52525 0.57107 0.57880 0.58256 0.58437 0.59585 0.60504 0.62513 0.63142 0.63725 0.64871 0.66605 0.70123 0.72835 0.73952 0.75984 0.76207 0.79232 0.79912 0.80406 0.82119 0.82630 0.84750 0.88060 0.91889 0.95115 0.95975 0.97034 0.97827 0.99227 1.02102 1.03411 1.05276 1.08645 1.14004 1.16769 1.17507 1.18110 1.23975 1.31088 1.32028 1.35404 1.44586 1.46831 1.59922 1.61780 1.73204 1.75935 22.22065 22.46671 22.47986 22.49994 22.57126 22.59657 22.61784 22.66243 22.70797 22.71329 22.75759 22.77937 41.45408 41.45785 41.54141 41.54212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C H H H H H H H H -0.442634 -0.442627 -0.256658 -0.256655 0.246687 0.246668 0.090533 0.090478 -0.388894 -0.388872 -0.342803 -0.342776 -0.246285 -0.246319 0.122245 0.122262 0.306895 0.306899 0.288316 0.288319 0.234210 0.234213 0.388399 0.388395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.054235 -0.054232 -0.256658 -0.256655 0.246687 0.246668 0.090533 0.090478 -0.081998 -0.081972 -0.054487 -0.054457 -0.012074 -0.012106 0.122245 0.122262 0.00000 -1.72335032e-04 -6.44738928e-01 -2.67984013e-03 2.05649477e+02 -2.00847847e-03 1.92607234e+02 -4.56732027e-03 7.60742348e-03 5.48872086e+01 -10.5253 -6.2776 -6.0066 -0.0005 -0.0004 0.0005 26.5839 28.3901 69.3902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5827 28.2250 69.3901 107.6850 183.3941 186.5979 231.5196 264.2451 296.1084 327.9969 391.6293 397.1132 415.0906 463.9575 515.5904 538.8400 561.2324 569.6448 571.7701 595.6230 610.7731 639.4551 687.1298 690.1341 719.4370 725.6773 788.8271 795.6516 804.8272 888.4750 905.0806 908.6900 965.7053 1002.7013 1006.0100 1017.9054 1042.7579 1055.8891 1071.8895 1159.1555 1161.7243 1187.0230 1196.4671 1212.3777 1284.1183 1306.7040 1311.3194 1364.2037 1387.2926 1398.2384 1443.5601 1452.7005 1523.2677 1563.4144 1589.5879 1619.6263 1630.6586 1632.1800 3134.3703 3154.9666 3179.8868 3188.0899 3191.3067 3197.2103 3529.2518 3529.5729 11.5537 11.8219 6.2667 4.1279 7.8906 4.2865 6.0766 5.2294 11.9788 7.6948 8.9414 3.3922 6.8056 3.1045 2.8128 6.1968 7.8303 1.4341 5.3246 4.6503 1.3718 2.3536 5.3650 5.1220 2.8349 7.1854 5.4207 1.4652 4.7167 1.4777 7.9435 1.4488 7.4065 1.3469 1.4067 1.3112 2.6036 3.1843 2.1671 1.5789 2.1434 1.1203 1.7886 1.6719 1.5745 2.4911 2.0903 5.4785 2.0998 7.6802 2.4498 2.5459 4.1922 6.1136 7.4592 5.5656 8.0625 8.5328 1.0874 1.0943 1.0892 1.0938 1.0960 1.0960 1.0641 1.0642 0.0048 0.0055 0.0178 0.0282 0.1564 0.0879 0.1919 0.2151 0.6188 0.4877 0.8080 0.3152 0.6909 0.3937 0.4406 1.0601 1.4532 0.2742 1.0256 0.9720 0.3015 0.5670 1.4925 1.4373 0.8645 2.2294 1.9873 0.5465 1.8001 0.6873 3.8339 0.7048 4.0696 0.7979 0.8388 0.8004 1.6680 2.0917 1.4670 1.2499 1.7044 0.9301 1.5085 1.4479 1.5297 2.5060 2.1177 6.0072 2.3810 8.8468 3.0078 3.1655 5.7311 8.8044 11.1049 8.6018 12.6312 13.3930 6.2940 6.4179 6.4889 6.5501 6.5767 6.6008 7.8092 7.8110 0.0068 2.4143 0.0474 0.0000 0.1094 5.6632 4.1942 0.0000 0.8543 0.9302 11.1526 17.1583 6.4892 0.0001 13.1509 32.7762 3.0588 0.0198 2.4722 50.6832 302.1505 0.0015 1.2164 50.4805 14.2278 0.0007 0.4983 121.2464 0.0000 24.3827 90.3400 0.0000 133.9429 6.4003 0.0012 0.0008 2.4494 304.3530 419.8190 58.3244 28.6712 4.0660 19.2070 4.4309 26.5350 31.5609 115.2584 2.0540 10.1722 5.9865 5.7739 22.9752 59.9906 69.3150 19.7869 71.4908 150.4249 210.1217 12.4116 20.0171 0.0068 7.3219 20.7898 0.1893 97.9494 28.6674 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 0.37 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.38 0.00 0.00 -0.36 0.00 0.00 -0.30 0.00 0.00 -0.35 0.00 0.00 0.44 0.00 0.00 0.48 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 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