Gaussian 09 GINC-KIMIK2072 CBGUSER 000097792 EM64L-G09RevD.01 21-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 120.0624 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8282.inp" -scrdir="/scratch/" chk=000097792.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 000097792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 4 5 8 20 9 21 6 8 10 7 9 11 7 12 13 14 15 16 17 18 19 1.4384 1.4384 1.4189 0.9724 1.4188 0.9725 1.5198 1.5163 1.097 1.5195 1.5165 1.097 1.509 1.0934 1.0968 1.0935 1.0968 1.0946 1.0943 1.095 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 8 9 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 7 7 12 5 5 5 6 6 14 2 2 2 4 4 16 3 3 3 5 5 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 20 21 6 8 10 8 10 10 7 9 11 9 11 11 7 12 13 12 13 13 6 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 108.4501 107.6162 107.5393 106.4103 109.8126 106.1894 113.4816 110.4517 110.1751 106.4069 109.8186 106.1798 113.4909 110.6187 110.0102 101.5077 112.819 111.0991 113.4089 109.6637 108.2483 101.4964 112.8222 111.1026 113.4067 109.6659 108.2523 108.9146 107.1184 108.9716 111.0874 111.7755 108.8428 108.9099 107.5946 108.5268 111.5586 111.2798 108.8563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 5 4 4 4 20 20 20 21 21 21 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 8 10 7 9 11 4 16 17 5 18 19 7 12 13 7 12 13 7 12 13 2 16 17 2 16 17 2 16 17 6 14 15 6 14 15 6 14 15 3 18 19 3 18 19 3 18 19 5 14 15 5 14 15 5 14 15 12.5362 135.7397 -105.1611 12.7483 135.9645 -105.1346 61.6861 -178.0823 -60.4863 -58.2961 62.7758 -179.5878 -32.5767 -154.2805 83.9513 -153.4529 84.8432 -36.925 82.2603 -39.4436 -161.2118 60.5857 -57.1644 -178.9536 179.5271 61.777 -60.0122 -56.0364 -173.7865 64.4243 -32.706 -154.4018 83.8199 -153.593 84.7112 -37.0671 82.2009 -39.4949 -161.2732 60.5792 -58.0348 -179.8252 179.5265 60.9124 -60.878 -55.9381 -174.5521 63.6574 38.7053 159.9939 -78.8662 159.9983 -78.7131 42.4268 -78.8671 42.4215 163.5615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2983 LenP2D= 10797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.78D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00212 0.00298 0.00353 0.00457 0.01078 0.02814 0.03194 0.03637 0.04236 0.04678 0.04880 0.05137 0.05554 0.05778 0.05857 0.06019 0.06089 0.06924 0.07110 0.07487 0.07945 0.08333 0.09927 0.11737 0.11920 0.13103 0.13943 0.14218 0.15506 0.16371 0.18697 0.19711 0.20855 0.21971 0.22454 0.25535 0.27392 0.29276 0.30542 0.30889 0.33355 0.33867 0.33979 0.34042 0.34140 0.34269 0.34372 0.34417 0.34625 0.34755 0.35942 0.38142 0.43147 0.44168 0.51402 0.53065 RFO step: Lambda=-2.35047754D-08. 1 2 0.00081020 0.00000047 0.00001578 0.00001578 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.80144 2.83622 2.77030 1.87278 2.76177 1.87902 2.92000 2.89366 2.10838 2.92999 2.90264 2.08981 2.93088 2.08568 2.09034 2.08306 2.09210 2.08254 2.10339 2.10359 2.08715 1.89578 1.90472 1.85590 1.82022 1.90930 1.90270 1.99273 1.91923 1.91605 1.85791 1.87155 1.84317 2.00243 1.96557 1.91288 1.79524 1.96527 1.91147 1.96742 1.93005 1.89306 1.81607 1.95607 1.92364 1.96112 1.92104 1.88578 1.99062 1.82909 1.93257 1.90783 1.89709 1.90442 1.93269 1.94009 1.84961 1.90514 1.93566 1.90016 0.48012 2.61863 -1.56919 -0.11816 2.03296 -2.21122 0.97443 3.06016 -1.17184 -0.83180 1.28910 -2.93224 -0.64698 -2.76960 1.40580 -2.72982 1.43074 -0.67704 1.39090 -0.73173 -2.83951 1.22011 -0.82059 -2.89762 -3.03123 1.21125 -0.86578 -0.86705 -2.90775 1.29840 -0.28886 -2.41210 1.77022 -2.35585 1.80410 -0.29676 1.72300 -0.40024 -2.50110 0.95599 -1.18535 3.00434 3.01528 0.87394 -1.21955 -1.03663 3.10521 1.01172 0.56821 2.68808 -1.49267 2.68937 -1.47394 0.62849 -1.47139 0.64848 2.75091 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 0.00003 0.00000 0.00002 0.00005 0.00000 0.00001 -0.00005 -0.00007 0.00005 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00013 0.00000 0.00000 -0.00005 0.00003 -0.00008 0.00007 -0.00001 0.00002 -0.00015 -0.00007 -0.00007 0.00023 -0.00008 0.00009 -0.00030 0.00013 0.00002 0.00010 0.00002 0.00002 -0.00022 0.00014 -0.00003 0.00025 -0.00018 0.00003 -0.00005 0.00000 0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00007 -0.00039 -0.00032 -0.00032 0.00119 0.00135 0.00139 0.00121 0.00121 0.00128 -0.00033 -0.00036 -0.00030 -0.00054 -0.00054 -0.00067 -0.00059 -0.00059 -0.00071 -0.00066 -0.00066 -0.00079 0.00004 0.00005 0.00001 0.00004 0.00006 0.00002 0.00010 0.00011 0.00008 -0.00149 -0.00173 -0.00184 -0.00144 -0.00169 -0.00179 -0.00170 -0.00195 -0.00205 -0.00036 -0.00031 -0.00038 -0.00045 -0.00040 -0.00047 -0.00029 -0.00024 -0.00031 0.00122 0.00139 0.00147 0.00124 0.00141 0.00149 0.00135 0.00152 0.00160 0.00008 0.00014 0.00005 0.00000 0.00012 0.00000 0.00002 -0.00003 -0.00004 0.00005 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00000 0.00002 -0.00015 0.00001 0.00003 0.00007 -0.00004 -0.00015 -0.00004 0.00006 0.00002 0.00012 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00007 0.00004 -0.00010 0.00006 -0.00011 0.00003 -0.00003 -0.00003 -0.00003 -0.00007 0.00011 0.00004 -0.00004 -0.00003 -0.00001 -0.00002 0.00004 0.00007 0.00011 0.00013 0.00014 -0.00016 -0.00020 -0.00015 -0.00066 -0.00079 -0.00077 -0.00006 -0.00013 -0.00007 -0.00002 -0.00005 -0.00003 -0.00005 -0.00008 -0.00006 -0.00017 -0.00020 -0.00019 -0.00019 -0.00009 -0.00016 -0.00017 -0.00007 -0.00014 -0.00007 0.00003 -0.00004 0.00014 0.00001 0.00001 0.00033 0.00019 0.00020 0.00009 -0.00005 -0.00005 0.00014 0.00022 0.00012 0.00002 0.00010 0.00000 0.00021 0.00029 0.00019 -0.00007 0.00006 0.00006 -0.00005 0.00007 0.00008 -0.00002 0.00011 0.00011 0.00010 0.00020 0.00005 0.00002 0.00012 0.00003 0.00005 -0.00003 -0.00003 0.00001 -0.00014 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 0.00002 -0.00001 0.00004 -0.00023 0.00006 0.00002 0.00010 -0.00013 -0.00025 -0.00012 0.00028 -0.00006 0.00023 -0.00027 0.00012 -0.00003 0.00011 0.00002 0.00004 -0.00009 0.00015 -0.00014 0.00029 -0.00030 0.00007 -0.00008 -0.00002 0.00000 -0.00005 0.00007 0.00008 -0.00005 -0.00006 -0.00002 -0.00003 0.00002 0.00014 -0.00027 -0.00019 -0.00018 0.00103 0.00114 0.00123 0.00055 0.00043 0.00051 -0.00038 -0.00050 -0.00037 -0.00057 -0.00059 -0.00070 -0.00064 -0.00067 -0.00077 -0.00084 -0.00086 -0.00097 -0.00017 -0.00005 -0.00016 -0.00012 0.00000 -0.00011 0.00003 0.00015 0.00004 -0.00136 -0.00174 -0.00183 -0.00112 -0.00150 -0.00159 -0.00161 -0.00200 -0.00209 -0.00024 -0.00011 -0.00028 -0.00041 -0.00028 -0.00045 -0.00008 0.00005 -0.00012 0.00117 0.00146 0.00154 0.00120 0.00149 0.00157 0.00134 0.00163 0.00170 2.80154 2.83642 2.77035 1.87281 2.76188 1.87905 2.92005 2.89363 2.10835 2.93000 2.90249 2.08984 2.93084 2.08567 2.09037 2.08305 2.09214 2.08253 2.10339 2.10359 2.08711 1.89573 1.90466 1.85592 1.82021 1.90933 1.90247 1.99279 1.91925 1.91615 1.85778 1.87130 1.84305 2.00271 1.96551 1.91311 1.79497 1.96539 1.91144 1.96753 1.93007 1.89309 1.81598 1.95622 1.92350 1.96141 1.92074 1.88585 1.99055 1.82906 1.93257 1.90777 1.89716 1.90450 1.93264 1.94003 1.84959 1.90511 1.93568 1.90030 0.47985 2.61844 -1.56937 -0.11713 2.03410 -2.20999 0.97498 3.06059 -1.17133 -0.83218 1.28860 -2.93261 -0.64754 -2.77019 1.40510 -2.73046 1.43008 -0.67782 1.39006 -0.73259 -2.84048 1.21995 -0.82064 -2.89778 -3.03135 1.21125 -0.86589 -0.86702 -2.90760 1.29844 -0.29022 -2.41384 1.76839 -2.35697 1.80260 -0.29836 1.72138 -0.40223 -2.50319 0.95575 -1.18546 3.00406 3.01487 0.87366 -1.22000 -1.03672 3.10526 1.01160 0.56938 2.68954 -1.49114 2.69057 -1.47245 0.63006 -1.47005 0.65011 2.75262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.003489 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.812617e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 4 5 8 20 9 21 6 8 10 7 9 11 7 12 13 14 15 16 17 18 19 1.4825 1.5009 1.466 0.991 1.4615 0.9943 1.5452 1.5313 1.1157 1.5505 1.536 1.1059 1.551 1.1037 1.1062 1.1023 1.1071 1.102 1.1131 1.1132 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 8 9 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 7 7 12 5 5 5 6 6 14 2 2 2 4 4 16 3 3 3 5 5 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 20 21 6 8 10 8 10 10 7 9 11 9 11 11 7 12 13 12 13 13 6 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 108.6204 109.1325 106.3352 104.2908 109.3946 109.0167 114.175 109.964 109.7815 106.4506 107.2318 105.606 114.7308 112.6189 109.5999 102.8595 112.6019 109.5189 112.7249 110.5837 108.4642 104.0534 112.0745 110.2167 112.3637 110.0673 108.047 114.0542 104.799 110.728 109.3104 108.6953 109.1151 110.7351 111.159 105.9747 109.1566 110.9051 108.8709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 5 4 4 4 20 20 20 21 21 21 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 6 8 10 7 9 11 4 16 17 5 18 19 7 12 13 7 12 13 7 12 13 2 16 17 2 16 17 2 16 17 6 14 15 6 14 15 6 14 15 3 18 19 3 18 19 3 18 19 5 14 15 5 14 15 5 14 27.509 150.0363 -89.908 -6.7702 116.48 -126.6935 55.8305 175.3345 -67.1414 -47.6585 73.8598 -168.0052 -37.069 -158.6864 80.5464 -156.4071 81.9755 -38.7917 79.6926 -41.9248 -162.6921 69.9074 -47.0161 -166.0213 -173.6768 69.3997 -49.6055 -49.6784 -166.6019 74.3929 -16.5507 -138.203 101.4262 -134.9802 103.3675 -17.0033 98.7204 -22.9319 -143.3027 54.7742 -67.9157 172.1362 172.7629 50.073 -69.8751 -59.3948 177.9153 57.9672 32.5558 154.0158 -85.5239 154.0897 -84.4503 36.01 -84.3045 37.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 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-0.04554 0.35534 0.28664 -0.34657 0.08882 0.12614 0.05821 -0.32509 0.28059 0.32387 -0.22739 -0.23544 -0.00931 0.04806 0.01172 -0.05668 0.06843 -0.19340 -1.14573 0.72149 -0.80370 0.22652 -0.29175 -0.67347 -0.06853 -0.06589 0.55333 0.75364 0.97252 -0.71658 -0.34231 0.04315 0.26343 0.10142 0.16254 0.07222 0.23283 -0.15847 -0.21800 -0.01933 0.30039 0.20090 -0.01557 -0.00693 -0.01065 0.01367 0.03543 -0.01255 -0.01856 -0.02946 0.01518 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85941 0.93951 0.90829 0.98045 1.14273 1.32513 0.18883 0.36298 0.42114 1.13229 0.85953 0.94603 0.89014 1.35206 1.07930 1.03543 0.51601 0.34783 0.23872 1.13226 0.85958 0.94170 0.88889 1.17115 0.99860 1.30467 0.39380 0.23757 0.50508 1.17439 0.81404 0.75022 0.50655 0.81404 0.83430 0.92984 -0.00119 0.07566 0.14554 1.17438 0.81405 0.74949 0.50507 0.81174 0.82767 0.94347 -0.01241 0.06670 0.15784 1.17421 0.81420 0.72640 0.61191 0.87917 0.89201 0.93102 0.09709 0.14932 0.23004 1.17421 0.81421 0.72617 0.61100 0.87548 0.89729 0.92999 0.09448 0.14954 0.22767 1.17434 0.81418 0.74797 0.58328 0.92045 0.76130 0.94177 0.14927 0.07025 0.20451 1.17434 0.81418 0.74845 0.58172 0.93028 0.76946 0.92424 0.16155 0.08414 0.17113 0.52461 0.26810 0.52128 0.24338 0.51721 0.24067 0.51667 0.25497 0.51690 0.23594 0.51731 0.26047 0.51756 0.25182 0.52194 0.28614 0.52063 0.28560 0.51994 0.26354 0.50071 0.16865 0.49153 0.14942 1.6968 -4.4104 1.9514 5.1126 -61.1151 -58.1938 -50.9435 1.1310 1.8100 3.7628 -4.3643 -1.4430 5.8073 1.1310 1.8100 3.7628 24.6614 2.8245 -0.1254 -4.5481 -30.6557 15.8493 8.0340 4.5327 5.0479 2.3527 -1264.9030 -504.2520 -108.0049 44.8571 23.6932 -16.8595 7.3882 6.4192 2.0021 -333.3276 -196.1085 -98.9198 27.4179 10.9019 12.3829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054712 0.000000 2.811238 5.345548 0.000000 1.482456 2.514719 4.116101 0.000000 1.500865 4.514143 2.466728 2.423039 0.000000 2.390856 3.893186 4.744867 1.545199 2.444857 0.000000 2.444300 4.911164 3.869328 2.420712 1.550485 1.550954 0.000000 2.459684 1.465981 5.185871 1.531259 3.710841 2.582701 3.800911 0.000000 2.444950 5.279653 1.461463 3.444564 1.536009 3.712248 2.599232 4.795149 0.000000 2.126115 2.712453 4.224488 1.115709 2.921888 2.193101 2.824438 2.178519 3.509511 0.000000 2.090117 5.035406 2.716860 3.171272 1.105879 3.050455 2.223933 4.198923 2.172995 3.877156 0.000000 3.359014 4.331317 5.626393 2.217355 3.404935 1.103694 2.223992 3.055153 4.491208 2.464121 4.089266 0.000000 2.803646 4.121420 5.261955 2.180230 2.896712 1.106160 2.198949 2.688721 4.360585 3.089445 3.124015 1.793058 0.000000 3.319459 5.828464 4.489852 3.380126 2.214429 2.218449 1.102308 4.612500 3.232193 3.890924 2.424301 2.760275 2.448464 0.000000 3.050299 5.336919 4.037325 2.877599 2.194543 2.193040 1.107090 4.362133 2.624435 2.849093 3.063328 2.441594 3.086455 1.787976 0.000000 2.599291 2.046681 5.292698 2.162243 3.781272 2.903517 4.029629 1.102033 5.022725 3.078322 3.974026 3.572772 2.607137 4.664115 4.807071 0.000000 3.405023 2.131447 6.157152 2.162477 4.470259 2.743552 4.198044 1.113067 5.601964 2.598332 4.996206 2.827242 2.792563 4.930522 4.675125 1.804650 0.000000 2.744173 5.165466 2.132951 3.360953 2.172706 3.736100 2.773153 4.776749 1.113172 3.070987 3.089301 4.300012 4.599728 3.590692 2.399945 5.238372 5.480820 0.000000 3.418918 6.345470 2.060145 4.365567 2.188573 4.329351 2.949226 5.758822 1.104470 4.456866 2.510891 5.050788 4.913770 3.251475 2.879466 5.924209 6.510067 1.803972 0.000000 3.376672 0.991034 5.456951 2.682006 4.757741 4.096012 5.054591 2.020790 5.324848 2.455545 5.450570 4.365677 4.545593 6.056646 5.276902 2.880077 2.444631 5.005177 6.403530 0.000000 2.293435 4.480656 0.994336 3.616867 2.519637 4.518028 3.962392 4.485260 1.985451 3.756160 2.831722 5.421351 5.000118 4.715011 4.232795 4.592955 5.512518 2.455530 2.863997 4.629174 0.000000 2.3471061 1.0470836 0.7717160 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2977 LenP2D= 10707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.693033956260 -460.733671820910 -0.040637864650 -460.880509809703 -0.146837988793 -460.887846716465 -0.007336906763 -460.890220402557 -0.002373686091 -460.890305834788 -0.000085432232 -460.890313146078 -0.000007311290 -460.890266011637 0.000047134441 -460.890266101955 -0.000000090318 -460.890266131079 -0.000000029125 -460.890266144637 -0.000000013557 -460.890266145695 -0.000000001058 -460.890266145776 -0.000000000081 -460.890266145774 0.000000000002 -460.890266146 14 4.595557592201e+02 -2.073365447518e+03 6.560367314476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22523374. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67583178e-01 -1.73519150e+00 7.67740383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000632180 0.026627440 0.002130251 0.010104586 0.032322002 -0.008102309 -0.025709059 0.020556025 -0.014982988 0.020293322 -0.009405067 -0.001786768 -0.023317859 -0.016121876 -0.004090301 0.009166551 -0.011426293 -0.000428525 -0.009263037 -0.011143680 0.000722021 -0.004724184 -0.007379060 -0.001274220 0.006078332 -0.004519016 0.002408060 0.006141730 -0.001854241 0.011228907 -0.006903096 -0.000905627 -0.008144544 0.003786270 -0.003986770 0.002944618 0.003782447 0.000277485 -0.005912232 -0.003447435 -0.003634066 -0.003016087 -0.003725386 -0.000006455 0.006468646 -0.002515342 0.000945276 -0.004613879 0.005844240 -0.013953582 0.000433339 0.004468606 -0.009335461 0.012131251 -0.004929810 -0.002027311 -0.003622577 0.002427124 0.004347038 0.016318763 0.013074179 0.010623238 0.001188576 0.032322002 0.010324078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.905172522976 -460.905194481401 -0.000021958425 -460.905194193589 0.000000287812 -460.905194899102 -0.000000705513 -460.905194933833 -0.000000034731 -460.905194937943 -0.000000004110 -460.905194938320 -0.000000000377 -460.905194938338 -0.000000000018 -460.905194938346 -0.000000000008 -460.905194938 9 4.587420542085e+02 -2.050660284301e+03 6.452081335698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22521871. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.766315 -18.760438 -18.745427 -9.961462 -9.953210 -9.949508 -9.940748 -9.917459 -9.916288 -0.945435 -0.926165 -0.910854 -0.728266 -0.710542 -0.638967 -0.585792 -0.547748 -0.523138 -0.469665 -0.453780 -0.442127 -0.436256 -0.398725 -0.386058 -0.368578 -0.359525 -0.347725 -0.343873 -0.337071 -0.309434 -0.286327 -0.272146 -0.263149 -0.227486 -0.215584 -0.201159 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2.064802 2.170072 2.216321 2.250579 2.242672 1.674200 1.716920 1.615827 1.167901 1.441163 1.537923 1.182486 1.593075 1.619678 1.183548 1.684270 1.325800 1.261470 1.362672 1.364756 1.533422 1.469594 1.444519 1.577150 1.366797 1.618514 1.665479 1.431306 1.716055 1.170531 1.970416 2.022249 2.070254 2.078854 2.065483 1.701917 2.083078 2.332089 2.330674 1.912508 2.092227 1.816919 1.796541 1.738406 2.463120 2.458545 2.393498 2.669715 2.741496 2.822457 2.934721 3.119149 2.832407 2.810150 2.980306 3.008395 2.905786 2.769984 2.779511 2.896064 2.917177 2.637914 2.798063 2.610454 2.651972 2.713519 2.719338 2.754750 2.759555 3.019038 2.970432 4.644852 4.723611 5.325045 57.414853 57.412791 57.405803 57.385120 57.387823 57.371102 105.852383 105.851275 105.843604 4.587420542085D+02 PT2038.800S 2017-06-21T20:38:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.260758 -0.397339 -0.433305 -0.043408 -0.037985 -0.505370 -0.500039 -0.367321 -0.359481 0.207286 0.235347 0.242124 0.228365 0.247154 0.222219 0.230614 0.191923 0.193763 0.216523 0.330641 0.359049 0.00000 -9.94951 -9.94075 -9.91746 -9.91629 -0.94544 -0.92617 -0.91085 -0.72827 -0.71054 -0.63897 -0.58579 -0.54775 -0.52314 -0.46967 -0.45378 -0.44213 -0.43626 -0.39872 -0.38606 -0.36858 -0.35952 -0.34772 -0.34387 -0.33707 -0.30943 -0.28633 -0.27215 -0.26315 -0.22749 -0.21558 -0.20116 0.03238 0.04086 0.06417 0.07363 0.08743 0.10461 0.10982 0.11728 0.12114 0.13489 0.14184 0.15387 0.15617 0.16162 0.16918 0.18522 0.19372 0.20165 0.22231 0.24317 0.24778 0.27208 0.28137 0.29694 0.32145 0.32656 0.34342 0.36051 0.36750 0.37666 0.38613 0.39561 0.41001 0.42152 0.43552 0.45552 0.49248 0.50279 0.54146 0.65755 0.66389 0.69642 0.75744 0.78754 0.81239 0.83339 0.85639 0.89226 0.92286 0.92795 0.94207 0.95734 0.97754 1.00004 1.01157 1.05606 1.06314 1.08520 1.09771 1.11630 1.13170 1.15859 1.19098 1.23450 1.27754 1.43425 1.63977 1.67275 1.77515 22.41398 22.48702 22.56975 22.60090 22.60958 22.65274 41.48032 41.49918 41.55800 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 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 -18.76631 -18.76044 -18.74543 -9.96146 -9.95321 -9.94951 -9.94075 -9.91746 -9.91629 -0.94544 -0.92617 -0.91085 -0.72827 -0.71054 -0.63897 -0.58579 -0.54775 -0.52314 -0.46967 -0.45378 -0.44213 -0.43626 -0.39872 -0.38606 -0.36858 -0.35952 -0.34772 -0.34387 -0.33707 -0.30943 -0.28633 -0.27215 -0.26315 -0.22749 -0.21558 -0.20116 0.03238 0.04086 0.06417 0.07363 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-1.02142 0.40952 -0.58327 -0.73360 -0.37425 -0.44256 -0.22933 -0.50189 -0.66282 0.68270 -1.21690 0.27870 -0.12498 -0.42010 0.23100 -0.15990 0.40551 -0.15212 -0.24363 -0.19528 0.08690 -0.10519 0.14910 0.14872 -0.01749 -0.01119 0.01177 0.01341 0.02846 -0.00395 -0.01941 -0.03868 0.00650 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85932 0.94531 0.93235 0.96858 1.14326 1.28388 0.22269 0.39022 0.42262 1.13238 0.85946 0.94983 0.90534 1.34008 1.06256 1.02890 0.53268 0.35950 0.25071 1.13236 0.85949 0.94734 0.90464 1.11799 0.99552 1.32305 0.36537 0.27690 0.52203 1.17450 0.81406 0.74878 0.53073 0.80367 0.83471 0.89633 0.00404 0.07214 0.12612 1.17450 0.81404 0.74946 0.53471 0.77728 0.80976 0.94559 0.00370 0.06834 0.18043 1.17430 0.81424 0.72689 0.62766 0.86093 0.87387 0.92923 0.10812 0.12397 0.23770 1.17428 0.81424 0.72487 0.63310 0.85618 0.88545 0.92548 0.09136 0.15425 0.21848 1.17441 0.81420 0.74479 0.60982 0.89658 0.75326 0.93838 0.13330 0.07027 0.20987 1.17442 0.81423 0.74738 0.59118 0.93440 0.74029 0.91086 0.17227 0.07960 0.15609 0.51573 0.29177 0.51673 0.24373 0.51279 0.25806 0.51223 0.25956 0.51331 0.24772 0.51304 0.27096 0.51224 0.25259 0.51312 0.30183 0.51374 0.30442 0.51509 0.26918 0.49070 0.18014 0.47919 0.16225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.300661 -0.421441 -0.444703 -0.005063 -0.057814 -0.476914 -0.477689 -0.344884 -0.320705 0.192491 0.239540 0.229145 0.228211 0.238970 0.216001 0.235166 0.185057 0.181843 0.215726 0.329163 0.358561 0.00000 5.67651911e-01 -1.84173331e+00 7.32811395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4428 -4.6812 1.8626 5.2407 -63.3029 -58.6231 -51.0002 1.9829 3.6680 3.2502 -5.6609 -0.9810 6.6419 1.9829 3.6680 3.2502 12.8429 -0.7202 2.6374 -0.8887 -36.6553 10.7339 7.4892 4.2231 4.0497 6.6774 -1322.1070 -544.4587 -115.6003 23.9279 35.1144 -16.1845 -2.5506 14.1351 -4.8777 -355.8370 -198.4685 -103.4592 15.9444 21.2096 11.4728 0 -460.9051949 2.539E-9 1.692E-5 -4.2087069,-0.7293851,4.938092,1.4742249,2.7271008,2.4164518 C01 [X(C6H12O3)] 0.5676519 -1.8417333 0.7328114 @ -0.000006020 0.000024776 -0.000023938 0.000000268 0.000009958 -0.000021255 0.000000160 0.000031056 -0.000015675 0.000004834 -0.000001748 0.000016397 -0.000064235 0.000003575 0.000037369 0.000003860 -0.000025598 0.000014206 0.000008587 -0.000021977 -0.000018648 0.000007367 -0.000029632 -0.000016666 0.000006278 -0.000044582 0.000007093 -0.000014492 0.000013996 -0.000009458 0.000019465 0.000004775 -0.000005407 0.000003720 -0.000001676 -0.000000308 -0.000004157 -0.000006422 -0.000002844 -0.000014848 -0.000003694 0.000024621 0.000012887 0.000015000 0.000020507 -0.000010858 -0.000008505 -0.000004027 0.000000813 0.000000317 -0.000001755 0.000017150 0.000017974 0.000003514 0.000010668 0.000010858 0.000000907 0.000007311 -0.000002790 -0.000004793 0.000011242 0.000014340 0.000000157 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097792 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9541.inp" -scrdir="/scratch/" chk=000097792-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 000097792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000060 0.049197 0.018527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.939848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.8049321565 114 264 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054712 0.000000 2.811238 5.345547 0.000000 1.482456 2.514719 4.116101 0.000000 1.500865 4.514142 2.466729 2.423039 0.000000 2.390856 3.893186 4.744867 1.545199 2.444857 0.000000 2.444300 4.911164 3.869328 2.420712 1.550485 1.550954 0.000000 2.459684 1.465981 5.185871 1.531258 3.710841 2.582701 3.800910 0.000000 2.444949 5.279652 1.461464 3.444564 1.536009 3.712248 2.599231 4.795148 0.000000 2.126114 2.712453 4.224488 1.115709 2.921888 2.193101 2.824437 2.178518 3.509511 0.000000 2.090117 5.035406 2.716860 3.171271 1.105879 3.050454 2.223932 4.198922 2.172995 3.877156 0.000000 3.359013 4.331317 5.626393 2.217354 3.404934 1.103694 2.223991 3.055153 4.491207 2.464121 4.089265 0.000000 2.803646 4.121420 5.261955 2.180229 2.896711 1.106159 2.198948 2.688721 4.360584 3.089445 3.124014 1.793058 0.000000 3.319459 5.828464 4.489853 3.380126 2.214429 2.218450 1.102308 4.612501 3.232192 3.890924 2.424301 2.760275 2.448464 0.000000 3.050299 5.336919 4.037325 2.877600 2.194543 2.193041 1.107091 4.362133 2.624435 2.849093 3.063328 2.441593 3.086455 1.787976 0.000000 2.599292 2.046680 5.292698 2.162243 3.781272 2.903516 4.029628 1.102033 5.022725 3.078321 3.974025 3.572771 2.607136 4.664115 4.807071 0.000000 3.405023 2.131448 6.157152 2.162478 4.470259 2.743552 4.198044 1.113068 5.601964 2.598332 4.996206 2.827242 2.792563 4.930522 4.675125 1.804649 0.000000 2.744173 5.165466 2.132951 3.360954 2.172706 3.736101 2.773153 4.776749 1.113172 3.070987 3.089301 4.300012 4.599728 3.590692 2.399946 5.238372 5.480821 0.000000 3.418919 6.345470 2.060146 4.365568 2.188574 4.329352 2.949226 5.758822 1.104471 4.456867 2.510892 5.050788 4.913770 3.251475 2.879466 5.924210 6.510068 1.803972 0.000000 3.376671 0.991034 5.456951 2.682006 4.757741 4.096011 5.054590 2.020789 5.324848 2.455545 5.450570 4.365676 4.545593 6.056646 5.276902 2.880077 2.444631 5.005178 6.403531 0.000000 2.293436 4.480656 0.994336 3.616867 2.519637 4.518029 3.962392 4.485260 1.985451 3.756161 2.831723 5.421351 5.000119 4.715011 4.232796 4.592956 5.512520 2.455529 2.863998 4.629174 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3471064 1.0470838 0.7717161 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= 3081 NPrTT= 15450 LenC2= 2977 LenP2D= 10707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.726245629566 -460.755628047822 -0.029382418256 -460.893296653032 -0.137668605210 -460.902400266667 -0.009103613635 -460.905033766192 -0.002633499525 -460.905201981856 -0.000168215665 -460.905211519935 -0.000009538079 -460.905208344771 0.000003175164 -460.905208416646 -0.000000071875 -460.905208474195 -0.000000057549 -460.905208491205 -0.000000017011 -460.905208495046 -0.000000003841 -460.905208495126 -0.000000000080 -460.905208495124 0.000000000002 -460.905208495 14 4.587419731191e+02 -2.050660299496e+03 6.452081857253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22522063. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22520593. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 6.46D+01 1.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.10D+01 4.64D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 3.49D-02 1.96D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 1.07D-05 3.10D-04. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 2.32D-10 1.69D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 7.25D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.030 1.018 74.287 -0.998 -0.258 61.967 116.083 2.357 116.822 -3.369 2.609 104.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT478.600S 2017-06-21T20:41:18.000+02:00 -18.76631 -18.76043 -18.74543 -9.96147 -9.95321 -9.94951 -9.94075 -9.91746 -9.91629 -0.94543 -0.92616 -0.91085 -0.72827 -0.71054 -0.63897 -0.58579 -0.54775 -0.52314 -0.46967 -0.45378 -0.44213 -0.43625 -0.39873 -0.38606 -0.36858 -0.35952 -0.34773 -0.34387 -0.33707 -0.30943 -0.28632 -0.27214 -0.26315 -0.22748 -0.21558 -0.20116 0.03238 0.04087 0.06417 0.07363 0.08742 0.10461 0.10981 0.11728 0.12115 0.13489 0.14184 0.15386 0.15617 0.16162 0.16918 0.18522 0.19372 0.20164 0.22231 0.24317 0.24778 0.27207 0.28137 0.29695 0.32146 0.32656 0.34343 0.36051 0.36750 0.37666 0.38613 0.39560 0.41000 0.42152 0.43550 0.45551 0.49247 0.50280 0.54145 0.65756 0.66389 0.69640 0.75744 0.78755 0.81239 0.83339 0.85639 0.89226 0.92286 0.92795 0.94207 0.95734 0.97753 1.00004 1.01157 1.05606 1.06314 1.08521 1.09771 1.11630 1.13170 1.15859 1.19098 1.23450 1.27754 1.43424 1.63977 1.67275 1.77514 22.41398 22.48702 22.56974 22.60089 22.60957 22.65273 41.48033 41.49918 41.55801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.300642 -0.421418 -0.444722 -0.005234 -0.057881 -0.476819 -0.477777 -0.344892 -0.320593 0.192545 0.239566 0.229130 0.228200 0.238987 0.216041 0.235187 0.185086 0.181807 0.215706 0.329159 0.358565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.300642 -0.092259 -0.086156 0.187311 0.181685 -0.019489 -0.022749 0.075380 0.076920 0.00000 -5.03219692e-01 1.81495358e+00 8.38966382e-01 8.30298074e+01 1.01774565e+00 7.42871860e+01 -9.97800364e-01 -2.58184335e-01 6.19665163e+01 -5.2064 -0.0006 0.0002 0.0005 12.3018 20.6452 31.0432 86.6810 107.2183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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