Gaussian 09 GINC-KIMIK2033 CBGUSER 000179095 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:7,6,9,8,5,11,10,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3004.inp" -scrdir="/scratch/" chk=000179095.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 10 10 11 21 11 6 7 12 8 13 14 9 15 16 10 17 18 11 19 20 1.4664 1.3924 1.1989 1.3787 0.9942 1.2079 1.5455 1.5289 1.1101 1.5305 1.1051 1.1047 1.5294 1.1088 1.113 1.5119 1.1074 1.1081 1.4969 1.1209 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 1 1 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 21 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 2 8 8 4 9 9 111.4926 112.7852 106.4505 107.237 103.5004 113.5998 112.7965 112.3837 105.6322 110.7329 112.0059 111.2954 111.5092 105.7762 110.8862 110.1092 110.2936 110.5355 109.3399 105.543 105.7695 112.5875 112.4433 110.3826 110.1402 105.5868 111.1564 109.7447 111.7797 109.3145 110.2132 104.4025 118.8097 110.1079 131.0796 119.5987 109.5012 130.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 21 21 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 7 7 19 19 20 20 1 1 1 1 1 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 12 2 8 4 9 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 2 1 2 1 2 3 4 3 4 3 4 -6.2703 115.6456 -125.3725 -178.1331 2.4031 1.2999 -178.667 7.4814 -113.1261 129.0646 -110.3048 129.0877 11.2784 120.3203 -0.2872 -118.0965 56.9075 179.5601 -64.3595 174.2375 -63.11 52.9704 -56.1791 66.4734 -177.4462 -6.0759 -126.7033 114.1726 114.1636 -6.4638 -125.5879 -127.9795 111.393 -7.7311 -173.5532 -52.5077 62.8329 64.0418 -174.9128 -59.5721 -51.7263 69.3191 -175.3402 2.5227 -176.854 124.5754 -54.8013 -119.2199 61.4033 -168.313 11.7251 70.3893 -109.5726 -43.8097 136.2284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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= 3741 NPrTT= 19176 LenC2= 3490 LenP2D= 12353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.28D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00373 0.00387 0.00792 0.00821 0.01974 0.02348 0.03378 0.03566 0.03790 0.04074 0.04386 0.04649 0.04845 0.05063 0.05289 0.05449 0.05997 0.07004 0.07929 0.08223 0.08344 0.08718 0.09507 0.10908 0.12164 0.13230 0.15164 0.16220 0.19661 0.20873 0.21949 0.22212 0.23857 0.25092 0.25927 0.27547 0.28978 0.29899 0.30653 0.30720 0.31568 0.32271 0.32454 0.32495 0.32676 0.32729 0.32814 0.32959 0.33070 0.33225 0.35059 0.38811 0.48499 0.49073 0.85152 1.04037 RFO step: Lambda=-1.39171790D-06. 1 2 3 0.00148082 0.00000175 0.00000000 0.00002180 0.00002177 0.00002177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.84632 2.67588 2.34319 2.64933 1.88193 2.36498 2.93878 2.90190 2.08575 2.91918 2.08548 2.08330 2.91023 2.09228 2.08990 2.90002 2.08051 2.08927 2.86145 2.09211 2.09106 1.92243 1.90694 1.82424 1.90412 1.83076 1.99404 1.96617 1.93287 1.81075 1.92124 1.94665 1.92210 1.97360 1.88896 1.95745 1.89215 1.92364 1.91798 1.91176 1.85815 1.82610 1.99442 1.96450 1.91491 1.88758 1.87368 1.96036 1.92047 1.95059 1.89035 1.89269 1.84482 2.12659 1.90435 2.25224 2.12853 1.93863 2.21600 -0.33687 1.80278 -2.40898 -3.08618 0.05057 0.01896 -3.11434 0.47857 -1.57770 2.60843 -1.60130 2.62561 0.52856 2.45633 0.40006 -1.69700 0.98967 3.11051 -1.14527 3.02387 -1.13847 0.88893 -1.01680 1.10404 3.13145 -0.44840 -2.54298 1.59706 1.60727 -0.48731 -2.63046 -2.56022 1.62838 -0.51477 -3.07312 -0.96577 1.07818 1.10410 -3.07174 -1.02778 -0.93144 1.17591 -3.06332 0.25861 -2.88828 2.40559 -0.74130 -1.83901 1.29729 -2.99637 0.15403 1.16220 -1.97058 -0.83195 2.31845 -0.00011 0.00047 -0.00035 0.00020 -0.00002 -0.00030 -0.00019 0.00003 0.00002 0.00007 0.00004 0.00000 -0.00013 0.00001 0.00002 -0.00012 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00005 -0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00009 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00017 0.00020 0.00004 -0.00013 0.00009 -0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00017 0.00082 -0.00035 0.00027 -0.00012 -0.00045 -0.00030 0.00015 -0.00001 0.00019 0.00014 0.00000 0.00009 0.00000 0.00001 -0.00015 -0.00001 0.00007 0.00015 0.00001 -0.00002 0.00017 0.00046 -0.00020 0.00026 0.00007 -0.00004 0.00020 -0.00026 0.00022 -0.00054 0.00084 -0.00047 0.00027 -0.00032 0.00004 0.00011 0.00010 0.00000 -0.00007 -0.00018 0.00000 0.00025 -0.00063 0.00069 -0.00008 -0.00019 0.00020 0.00001 0.00001 -0.00002 -0.00005 -0.00017 -0.00014 -0.00032 0.00056 0.00044 -0.00057 0.00014 -0.00085 -0.00088 -0.00101 -0.00073 0.00040 0.00002 -0.00005 0.00096 0.00166 0.00187 0.00080 0.00150 0.00171 0.00103 0.00172 0.00194 -0.00022 -0.00012 -0.00023 -0.00032 -0.00022 -0.00033 -0.00031 -0.00022 -0.00032 -0.00078 -0.00178 -0.00121 -0.00154 -0.00253 -0.00196 -0.00209 -0.00308 -0.00251 0.00071 0.00082 0.00062 0.00055 0.00066 0.00046 0.00081 0.00092 0.00072 0.00019 0.00143 0.00087 0.00211 0.00097 0.00220 -0.00030 -0.00037 -0.00043 -0.00050 -0.00019 -0.00026 -0.00049 0.00104 -0.00029 0.00042 0.00004 -0.00021 -0.00055 0.00002 0.00007 -0.00010 0.00012 -0.00007 -0.00050 0.00003 0.00010 -0.00043 -0.00011 0.00017 0.00004 -0.00005 0.00005 -0.00021 -0.00033 0.00053 0.00042 0.00051 -0.00022 -0.00102 -0.00007 -0.00046 0.00055 -0.00072 0.00095 -0.00036 0.00008 -0.00019 -0.00014 0.00022 -0.00019 0.00008 0.00024 0.00037 -0.00039 0.00017 -0.00013 -0.00013 0.00011 -0.00027 -0.00011 0.00008 0.00010 -0.00002 0.00025 -0.00024 -0.00052 0.00076 -0.00010 -0.00035 0.00045 0.00065 0.00093 0.00133 -0.00133 -0.00139 0.00030 0.00034 0.00022 -0.00088 -0.00088 -0.00053 -0.00163 -0.00163 0.00065 -0.00045 -0.00045 0.00165 0.00120 0.00152 0.00247 0.00202 0.00235 0.00083 0.00038 0.00070 -0.00098 -0.00085 -0.00083 -0.00016 -0.00002 -0.00001 0.00038 0.00052 0.00053 0.00057 0.00044 0.00073 0.00100 0.00087 0.00116 0.00077 0.00065 0.00093 0.00148 0.00140 0.00116 0.00109 0.00115 0.00107 -0.00064 -0.00060 -0.00039 -0.00035 -0.00073 -0.00069 -0.00067 0.00189 -0.00065 0.00069 -0.00009 -0.00066 -0.00088 0.00017 0.00006 0.00008 0.00027 -0.00007 -0.00040 0.00003 0.00011 -0.00056 -0.00012 0.00024 0.00019 -0.00004 0.00003 -0.00011 0.00013 0.00027 0.00071 0.00060 -0.00024 -0.00081 -0.00034 -0.00038 0.00003 0.00016 0.00050 -0.00004 -0.00025 -0.00016 -0.00003 0.00032 -0.00019 0.00001 0.00006 0.00030 -0.00011 -0.00045 0.00058 -0.00019 -0.00009 -0.00007 -0.00010 0.00009 0.00008 -0.00007 0.00008 -0.00041 -0.00089 0.00130 0.00034 -0.00092 0.00059 -0.00019 0.00006 0.00033 -0.00206 -0.00099 0.00032 0.00029 0.00118 0.00079 0.00098 0.00026 -0.00013 0.00007 0.00166 0.00127 0.00147 0.00146 0.00110 0.00133 0.00213 0.00177 0.00200 0.00051 0.00016 0.00038 -0.00177 -0.00262 -0.00205 -0.00170 -0.00256 -0.00198 -0.00170 -0.00255 -0.00198 0.00128 0.00126 0.00135 0.00154 0.00153 0.00162 0.00158 0.00156 0.00166 0.00166 0.00283 0.00202 0.00319 0.00212 0.00329 -0.00093 -0.00097 -0.00082 -0.00085 -0.00092 -0.00096 2.84565 2.67777 2.34254 2.65002 1.88184 2.36432 2.93790 2.90207 2.08582 2.91926 2.08575 2.08323 2.90982 2.09231 2.09001 2.89946 2.08039 2.08951 2.86164 2.09206 2.09109 1.92231 1.90708 1.82451 1.90483 1.83136 1.99380 1.96536 1.93253 1.81037 1.92127 1.94680 1.92260 1.97356 1.88871 1.95730 1.89212 1.92396 1.91779 1.91177 1.85820 1.82640 1.99430 1.96405 1.91549 1.88738 1.87358 1.96028 1.92037 1.95068 1.89043 1.89263 1.84490 2.12618 1.90346 2.25354 2.12886 1.93770 2.21658 -0.33706 1.80284 -2.40865 -3.08824 0.04958 0.01928 -3.11405 0.47975 -1.57691 2.60941 -1.60104 2.62548 0.52862 2.45799 0.40133 -1.69553 0.99113 3.11161 -1.14394 3.02600 -1.13670 0.89093 -1.01629 1.10420 3.13183 -0.45017 -2.54561 1.59501 1.60557 -0.48987 -2.63244 -2.56192 1.62583 -0.51675 -3.07184 -0.96451 1.07954 1.10565 -3.07021 -1.02616 -0.92986 1.17747 -3.06166 0.26027 -2.88546 2.40761 -0.73812 -1.83689 1.30057 -2.99731 0.15306 1.16138 -1.97144 -0.83287 2.31749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000079 0.005497 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.547511e-06 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 10 10 11 21 11 6 7 12 8 13 14 9 15 16 10 17 18 11 19 20 1.5062 1.416 1.24 1.402 0.9959 1.2515 1.5551 1.5356 1.1037 1.5448 1.1036 1.1024 1.54 1.1072 1.1059 1.5346 1.101 1.1056 1.5142 1.1071 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 11 1 1 1 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 21 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 2 8 8 4 9 9 110.1469 109.2598 104.5212 109.0983 104.8945 114.2498 112.6531 110.7453 103.7484 110.0787 111.5346 110.1281 113.0788 108.2295 112.1538 108.4122 110.2167 109.892 109.5358 106.4639 104.628 114.2716 112.5578 109.7163 108.1501 107.3538 112.3201 110.035 111.7606 108.3094 108.4434 105.7004 121.8446 109.111 129.0436 121.9557 111.075 126.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 10 5 5 21 21 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 7 7 19 19 20 1 1 1 1 1 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 5 5 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 6 7 12 2 8 4 9 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 2 1 2 1 2 3 4 3 4 3 -19.301 103.2918 -138.0246 -176.825 2.8974 1.0864 -178.4383 27.4201 -90.3955 149.4521 -91.7478 150.4365 30.2841 140.7371 22.9215 -97.2309 56.7039 178.2192 -65.6192 173.2549 -65.2298 50.9318 -58.2583 63.257 179.4186 -25.6913 -145.7022 91.5046 92.09 -27.9208 -150.7141 -146.6901 93.2991 -29.4942 -176.0766 -55.3346 61.7754 63.2603 -175.9977 -58.8877 -53.3675 67.3745 -175.5154 14.8173 -165.4864 137.83 -42.4736 -105.3673 74.329 -171.6795 8.8253 66.5892 -112.9061 -47.6674 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 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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 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 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 1.13240 0.85926 0.95397 0.88758 1.10236 1.11152 1.21284 0.27547 0.30297 0.39499 1.13246 0.85921 0.97756 0.82159 1.20129 1.13945 1.07000 0.37582 0.23788 0.35564 1.13231 0.85943 0.95062 0.87664 1.02716 1.21785 1.22105 0.23565 0.45314 0.44556 1.13245 0.85924 0.97447 0.82919 1.26505 1.08116 1.06630 0.42436 0.34601 0.22961 1.17445 0.81402 0.74714 0.55358 0.89144 0.70669 0.94847 0.01749 -0.00336 0.18255 1.17424 0.81424 0.72374 0.63164 0.86601 0.90198 0.91703 0.08982 0.15557 0.20187 1.17427 0.81422 0.72604 0.61963 0.86383 0.89976 0.91046 0.07537 0.17850 0.16530 1.17420 0.81428 0.72672 0.63358 0.91936 0.85205 0.93423 0.18156 0.08638 0.22594 1.17419 0.81421 0.72390 0.64194 0.87193 0.92409 0.90767 0.08251 0.17375 0.16471 1.17459 0.81398 0.80804 0.22470 0.78741 0.93260 0.75118 0.10079 0.09374 0.12698 1.17462 0.81392 0.81049 0.21219 0.86213 0.74952 0.84615 0.10762 0.12933 0.12536 0.51673 0.24159 0.51428 0.24282 0.51302 0.24449 0.51019 0.26272 0.50650 0.25373 0.50569 0.22793 0.50541 0.23236 0.49474 0.21231 0.50387 0.24672 0.47232 0.15254 0.4813 4.1044 -1.5087 4.3994 -61.7645 -69.1623 -66.0339 -14.7064 -1.0642 -3.2065 3.8891 -3.5088 -0.3803 -14.7064 -1.0642 -3.2065 51.7092 12.2136 -1.3079 14.2089 13.7876 -1.7759 -16.0279 0.3831 2.4745 -13.7252 -1934.0740 -458.2957 -228.9608 -138.1087 2.6180 25.8329 8.1174 -82.2923 3.0453 -493.2317 -454.4462 -111.9185 -30.4366 -4.2584 7.4147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:7,6,9,8,5,11,10,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322796 0.000000 5.184780 6.882536 0.000000 4.951532 6.441823 2.321417 0.000000 1.506207 3.575802 4.956058 4.405934 0.000000 2.421106 3.642795 6.322137 5.345752 1.555138 0.000000 2.477971 4.388290 3.769069 2.888980 1.535619 2.595812 0.000000 2.404803 2.507960 6.791918 5.738341 2.438569 1.544764 3.295097 0.000000 2.939228 4.907249 2.405219 2.477549 2.552133 3.956287 1.540027 4.515277 0.000000 1.416013 1.239961 6.250664 5.661832 2.396445 2.436953 3.315379 1.534624 4.065827 0.000000 4.312413 6.016409 1.401966 1.251491 3.901104 5.125603 2.536881 5.594471 1.514213 5.259273 0.000000 2.083633 4.291296 5.088643 4.911624 1.103734 2.226853 2.185653 3.341539 2.799532 3.193882 4.229226 0.000000 2.926620 4.054902 7.110296 6.315120 2.194257 1.103589 3.483831 2.185750 4.720962 2.955763 5.996675 2.394259 0.000000 3.349150 4.557800 6.430122 5.141236 2.211884 1.102434 2.691272 2.221891 4.202502 3.367688 5.141355 2.835462 1.787303 0.000000 3.431306 5.361657 4.053520 2.943028 2.158245 2.869965 1.107187 3.882506 2.181251 4.216771 2.818308 2.524790 3.655894 2.580975 0.000000 2.773872 4.151202 4.077552 2.708776 2.180586 2.787196 1.105927 3.033948 2.175733 3.183309 2.735138 3.100805 3.843328 2.767310 1.772849 0.000000 3.245778 2.783845 7.883468 6.822202 3.375855 2.235311 4.366081 1.100959 5.590256 2.169602 6.694980 4.128590 2.427704 2.838207 4.879571 4.117220 0.000000 3.021060 2.925863 6.675262 5.327947 2.978890 2.217875 3.335073 1.105593 4.582575 2.152780 5.403792 4.019521 3.078602 2.456302 3.885780 2.722341 1.777798 0.000000 2.541133 4.259375 2.705930 3.123904 2.768347 4.197374 2.183016 4.443403 1.107096 3.642741 2.138168 3.090180 4.937219 4.667227 3.098059 2.564009 5.479859 4.555775 0.000000 3.347050 5.522538 2.563809 3.221349 2.844984 4.329327 2.204457 5.126829 1.106540 4.653719 2.139496 2.643022 4.890349 4.609183 2.539519 3.108193 6.147173 5.370402 1.764399 0.000000 6.060412 7.647033 0.995873 2.395994 5.798183 7.084942 4.496451 7.513119 3.272818 7.041068 1.969350 5.992897 7.925610 7.095506 4.678922 4.657418 8.611819 7.283071 3.594060 3.504317 0.000000 2.2011622 0.4966104 0.4609925 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= 129 129 129 129 129 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 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= 3741 NPrTT= 19176 LenC2= 3488 LenP2D= 12333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.665504940215 -572.596701907579 0.068803032636 -572.850831826148 -0.254129918569 -572.835755786607 0.015076039542 -572.920436815509 -0.084681028902 -572.955709963528 -0.035273148019 -572.955861206035 -0.000151242506 -572.956047773657 -0.000186567622 -572.956058747941 -0.000010974284 -572.956212336669 -0.000153588729 -572.956212058396 0.000000278274 -572.956212529396 -0.000000471000 -572.956212552905 -0.000000023509 -572.956212575033 -0.000000022128 -572.956212575992 -0.000000000958 -572.956212576011 -0.000000000019 -572.956212576033 -0.000000000022 -572.956212576016 0.000000000017 -572.956212576 18 5.709446051417e+02 -2.572715066465e+03 8.135933205364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89377585e-01 1.61480698e+00 -5.93578811e-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 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006933269 -0.004750555 -0.005499790 -0.038495594 -0.056007029 0.021344389 0.015488485 -0.019016715 -0.019173982 -0.001057182 0.037815606 0.059585831 0.008928176 0.006770133 -0.004898072 -0.002329098 0.016243711 -0.005038393 0.000435195 0.004138312 0.002097060 -0.011242473 0.010024934 0.006945634 -0.010000300 -0.004943097 -0.004851203 0.019395424 0.033510958 -0.011565498 0.002272574 -0.027653504 -0.043755015 0.003211824 0.005374283 0.003709561 0.000052354 -0.001851394 0.000009626 0.002519973 -0.002151336 -0.000566957 -0.000888000 -0.000777281 -0.001818512 -0.001543888 -0.000184700 -0.004121131 0.002128460 -0.003544311 0.000604999 0.000852027 -0.003567374 -0.001876912 0.004246860 0.007278391 0.001824841 0.001807487 0.000783438 0.004562421 -0.002715573 0.002507531 0.002481102 0.059585831 0.016221367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.967857852437 -572.968025771241 -0.000167918805 -572.968023462587 0.000002308654 -572.968027015820 -0.000003553233 -572.968175404239 -0.000148388419 -572.968174835143 0.000000569096 -572.968175638574 -0.000000803431 -572.968175641955 -0.000000003382 -572.968175660253 -0.000000018297 -572.968175661176 -0.000000000923 -572.968175661212 -0.000000000036 -572.968175661239 -0.000000000027 -572.968175661247 -0.000000000007 -572.968175661 13 5.703823173820e+02 -2.559792435041e+03 8.074485451280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.817102 -18.807408 -18.775097 -18.763276 -10.046622 -10.032245 -9.979971 -9.931284 -9.928898 -9.926755 -9.921147 -1.023711 -1.007207 -0.943637 -0.942944 -0.756541 -0.735117 -0.680261 -0.615808 -0.567312 -0.546568 -0.503449 -0.471242 -0.463152 -0.443834 -0.433714 -0.419134 -0.405427 -0.386592 -0.381460 -0.371821 -0.365123 -0.357392 -0.340465 -0.334085 -0.319785 -0.311481 -0.304202 -0.283412 -0.257495 -0.241442 -0.228294 -0.058646 -0.048849 0.029744 0.035944 0.065432 0.080190 0.088811 0.099825 0.107493 0.124820 0.126643 0.138598 0.144326 0.155198 0.162070 0.178859 0.195252 0.197181 0.208061 0.220982 0.229024 0.241529 0.258578 0.260686 0.267914 0.282986 0.301980 0.308849 0.330328 0.342491 0.348242 0.368911 0.373462 0.381404 0.402473 0.404693 0.420550 0.431261 0.447778 0.468575 0.484662 0.510147 0.512570 0.567012 0.587880 0.615146 0.646447 0.681775 0.718879 0.754766 0.766286 0.778832 0.793439 0.815339 0.841728 0.852968 0.879863 0.894250 0.908378 0.919093 0.958605 1.000581 1.013852 1.031764 1.061069 1.074113 1.092808 1.156666 1.189569 1.219920 1.265756 1.328177 1.411688 1.556877 1.630926 1.670656 1.708154 22.352013 22.393111 22.484890 22.547497 22.603626 22.631574 22.650423 41.445445 41.492636 41.515551 41.535290 29.116117 29.115999 29.117274 29.117011 15.957952 15.957592 15.959527 15.956193 15.956967 15.955666 15.956909 2.510820 2.465841 2.842589 2.735773 1.556978 1.474572 1.649473 1.609889 1.595139 1.757351 1.701339 1.190213 1.276883 1.344922 1.378310 2.199249 1.779699 1.455069 1.464485 1.610787 1.557149 1.808779 2.096607 1.533869 1.315206 1.489850 2.028363 2.407024 2.349737 2.439258 2.398730 2.267122 2.261118 1.772411 1.796320 1.211120 1.235379 1.244528 1.374644 1.355304 1.613552 1.623580 1.830441 1.897833 1.436995 1.584630 1.446115 1.058391 1.517315 1.734891 1.606449 1.341998 1.787542 1.250752 1.542327 1.789227 1.574928 1.586332 1.851476 1.553860 1.575200 1.835888 1.658762 2.274398 1.967717 2.009059 2.139342 2.093944 2.383841 1.380397 2.397022 2.877206 2.291867 2.980291 2.117058 2.697316 2.484589 2.536004 2.220969 2.399641 2.665343 2.787501 2.613713 2.841426 2.655928 2.731740 2.747026 2.841720 2.978059 2.978349 2.934115 3.038722 2.959073 2.834576 2.538863 2.963499 2.630873 2.590900 2.752645 2.714132 2.901671 2.891150 2.717489 2.929511 4.813001 5.013110 5.176009 5.303079 57.407297 57.405515 57.412939 57.405616 57.399079 57.370576 57.379322 105.854817 105.849676 105.843248 105.842365 5.703823173820D+02 PT882.900S Sun Oct 8 07:33:01 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 O O O O C C C C C C C H H H H H H H H H H -0.233366 -0.170888 -0.419424 -0.207843 -0.032457 -0.476143 -0.427389 -0.548301 -0.478906 0.185989 0.168657 0.241688 0.242899 0.242496 0.227096 0.239770 0.266388 0.262226 0.292955 0.249409 0.375144 0.00000 -10.03224 -9.97997 -9.93128 -9.92890 -9.92675 -9.92115 -1.02371 -1.00721 -0.94364 -0.94294 -0.75654 -0.73512 -0.68026 -0.61581 -0.56731 -0.54657 -0.50345 -0.47124 -0.46315 -0.44383 -0.43371 -0.41913 -0.40543 -0.38659 -0.38146 -0.37182 -0.36512 -0.35739 -0.34046 -0.33409 -0.31978 -0.31148 -0.30420 -0.28341 -0.25750 -0.24144 -0.22829 -0.05865 -0.04885 0.02974 0.03594 0.06543 0.08019 0.08881 0.09983 0.10749 0.12482 0.12664 0.13860 0.14433 0.15520 0.16207 0.17886 0.19525 0.19718 0.20806 0.22098 0.22902 0.24153 0.25858 0.26069 0.26791 0.28299 0.30198 0.30885 0.33033 0.34249 0.34824 0.36891 0.37346 0.38140 0.40247 0.40469 0.42055 0.43126 0.44778 0.46857 0.48466 0.51015 0.51257 0.56701 0.58788 0.61515 0.64645 0.68177 0.71888 0.75477 0.76629 0.77883 0.79344 0.81534 0.84173 0.85297 0.87986 0.89425 0.90838 0.91909 0.95860 1.00058 1.01385 1.03176 1.06107 1.07411 1.09281 1.15667 1.18957 1.21992 1.26576 1.32818 1.41169 1.55688 1.63093 1.67066 1.70815 22.35201 22.39311 22.48489 22.54750 22.60363 22.63157 22.65042 41.44545 41.49264 41.51555 41.53529 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 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 -18.81710 -18.80741 -18.77510 -18.76328 -10.04662 -10.03224 -9.97997 -9.93128 -9.92890 -9.92675 -9.92115 -1.02371 -1.00721 -0.94364 -0.94294 -0.75654 -0.73512 -0.68026 -0.61581 -0.56731 -0.54657 -0.50345 -0.47124 -0.46315 -0.44383 -0.43371 -0.41913 -0.40543 -0.38659 -0.38146 -0.37182 -0.36512 -0.35739 -0.34046 -0.33409 -0.31978 -0.31148 -0.30420 -0.28341 -0.25750 -0.24144 -0.22829 -0.05865 -0.04885 0.02974 0.03594 0.06543 0.08019 0.08881 0.09983 0.10749 0.12482 0.12664 0.13860 0.14433 0.15520 0.16207 0.17886 0.19525 0.19718 0.20806 0.22098 0.22902 0.24153 0.25858 0.26069 0.26791 0.28299 0.30198 0.30885 0.33033 0.34249 0.34824 0.36891 0.37346 0.38140 0.40247 0.40469 0.42055 0.43126 0.44778 0.46857 0.48466 0.51015 0.51257 0.56701 0.58788 0.61515 0.64645 0.68177 0.71888 0.75477 0.76629 0.77883 0.79344 0.81534 0.84173 0.85297 0.87986 0.89425 0.90838 0.91909 0.95860 1.00058 1.01385 1.03176 1.06107 1.07411 1.09281 1.15667 1.18957 1.21992 1.26576 1.32818 1.41169 1.55688 1.63093 1.67066 1.70815 22.35201 22.39311 22.48489 22.54750 22.60363 22.63157 22.65042 41.44545 41.49264 41.51555 41.53529 0.00001 0.58054 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.09469 -0.02138 0.07398 0.03952 0.02169 0.00311 0.00638 -0.00414 -0.01063 0.04235 0.01389 -0.00599 -0.00511 0.00114 -0.00369 -0.01044 -0.00316 0.01658 0.00012 0.00978 0.00005 0.00635 0.01332 0.00620 0.01277 0.03144 -0.00058 0.00199 -0.00185 0.01007 0.00427 0.00001 0.03060 -0.04011 0.00255 -0.00509 0.00415 -0.02080 0.01702 0.02184 -0.01119 0.00877 -0.01064 -0.00128 0.01884 -0.00846 0.00323 0.00136 -0.00357 0.00690 -0.00132 0.01044 0.00244 -0.00766 0.01697 0.01011 -0.00543 -0.01066 0.01155 0.00420 0.00624 0.00681 0.00047 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-0.32689 -0.00981 0.37331 -0.03721 0.35580 -0.25708 0.19871 0.29480 -0.02342 -0.40613 -0.18411 -0.39192 0.13819 -0.01257 0.27409 0.12984 -0.00241 -0.01843 -0.04098 0.02518 -0.04605 -0.00659 0.04604 -0.00725 0.00224 0.00431 -0.00169 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 1.13247 0.85922 0.95737 0.89913 1.10171 1.10166 1.19170 0.30026 0.31106 0.38299 1.13255 0.85913 0.98123 0.84398 1.13859 1.13086 1.10411 0.36158 0.26461 0.38342 1.13238 0.85936 0.95528 0.88990 1.03364 1.20690 1.20202 0.25197 0.44890 0.43241 1.13255 0.85916 0.97775 0.85353 1.26139 1.06595 1.04660 0.44015 0.35275 0.24606 1.17451 0.81400 0.74681 0.57250 0.87935 0.69139 0.95381 0.01376 0.00447 0.18546 1.17427 0.81425 0.72427 0.64234 0.87141 0.90050 0.90102 0.10934 0.15501 0.17085 1.17427 0.81424 0.72591 0.61872 0.86082 0.90062 0.91174 0.07504 0.17350 0.15799 1.17423 0.81427 0.72776 0.63768 0.93384 0.84102 0.91601 0.24258 0.08703 0.17512 1.17421 0.81421 0.72582 0.63949 0.86591 0.92807 0.90416 0.08174 0.17440 0.15750 1.17470 0.81401 0.80661 0.25557 0.76535 0.91203 0.74386 0.10083 0.08555 0.14076 1.17472 0.81395 0.81072 0.24378 0.83843 0.73560 0.83739 0.11404 0.13134 0.12168 0.51797 0.24032 0.51389 0.24191 0.51195 0.25396 0.51010 0.26454 0.51009 0.24765 0.50820 0.22236 0.50663 0.23269 0.50078 0.20793 0.50591 0.24722 0.47270 0.14877 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 O C C C C C C C H H H H H H H H H H -0.237570 -0.200063 -0.412761 -0.235883 -0.036059 -0.463257 -0.412850 -0.549546 -0.465506 0.200729 0.178348 0.241704 0.244193 0.234088 0.225357 0.242260 0.269443 0.260674 0.291298 0.246871 0.378531 0.00000 4.74787496e-01 1.62586849e+00 -4.38688072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2068 4.1325 -1.1150 4.4472 -63.6917 -69.1636 -66.5876 -15.0155 -1.6994 -4.5936 2.7893 -2.6826 -0.1067 -15.0155 -1.6994 -4.5936 63.3606 12.6079 2.4019 15.9319 15.9342 6.0713 -11.7616 0.4438 4.6190 -12.9641 -1948.5002 -464.6139 -266.8049 -137.8493 -5.3144 27.3502 5.2933 -107.6754 -1.5762 -496.1207 -449.5958 -120.1080 -40.0760 -13.6948 5.0024 0 -572.9681757 3.112E-9 1.816E-4 2.0737727,-1.9944759,-0.0792968,-11.1636319,-1.2634973,-3.4152656 C01 [X(C7H10O4)] 0.4747875 1.6258685 -0.4386881 @ 0.000405421 0.000161201 -0.000291381 0.000185895 0.000253910 -0.000197344 0.000126901 -0.000123460 -0.000100357 -0.000013685 -0.000138384 -0.000253319 -0.000195717 -0.000210093 0.000060450 0.000124343 -0.000036698 -0.000077683 0.000059111 0.000002790 0.000003659 0.000055266 -0.000145621 -0.000203556 -0.000052696 0.000002539 -0.000046265 -0.000646235 -0.000291799 0.000689978 -0.000120310 0.000368745 0.000457242 -0.000016726 0.000080125 -0.000016376 0.000021534 0.000041517 -0.000063560 0.000013669 -0.000012174 -0.000019009 0.000014746 -0.000000467 -0.000012448 0.000015542 -0.000008160 0.000028256 0.000022541 0.000012419 0.000002534 0.000014582 -0.000004554 0.000031569 -0.000008299 0.000023379 0.000003861 0.000011735 0.000015054 -0.000003617 -0.000017620 0.000009729 0.000007367 148.0725 AuxInfo=1/0/N:7,6,9,8,5,11,10,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000179095 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:7,6,9,8,5,11,10,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30610.inp" -scrdir="/scratch/" chk=000179095-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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| 0.000718 0.000193 0.025181 0.007736 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.304366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.9933685839 130 304 130 42 42 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 0 148.0725 AuxInfo=1/0/N:7,6,9,8,5,11,10,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322795 0.000000 5.184780 6.882536 0.000000 4.951532 6.441823 2.321417 0.000000 1.506208 3.575803 4.956057 4.405934 0.000000 2.421107 3.642796 6.322137 5.345753 1.555139 0.000000 2.477971 4.388291 3.769069 2.888980 1.535619 2.595813 0.000000 2.404802 2.507960 6.791919 5.738341 2.438569 1.544764 3.295097 0.000000 2.939229 4.907249 2.405219 2.477549 2.552133 3.956287 1.540027 4.515278 0.000000 1.416013 1.239961 6.250665 5.661833 2.396447 2.436953 3.315379 1.534624 4.065827 0.000000 4.312413 6.016409 1.401966 1.251491 3.901104 5.125603 2.536881 5.594471 1.514213 5.259274 0.000000 2.083633 4.291296 5.088643 4.911624 1.103733 2.226853 2.185653 3.341539 2.799531 3.193882 4.229226 0.000000 2.926620 4.054903 7.110297 6.315121 2.194257 1.103589 3.483832 2.185750 4.720963 2.955763 5.996675 2.394259 0.000000 3.349150 4.557800 6.430122 5.141236 2.211884 1.102433 2.691272 2.221891 4.202502 3.367688 5.141355 2.835462 1.787303 0.000000 3.431307 5.361658 4.053520 2.943028 2.158246 2.869966 1.107188 3.882507 2.181252 4.216773 2.818308 2.524791 3.655895 2.580976 0.000000 2.773872 4.151203 4.077551 2.708776 2.180586 2.787197 1.105927 3.033949 2.175733 3.183310 2.735137 3.100805 3.843329 2.767311 1.772850 0.000000 3.245778 2.783845 7.883468 6.822202 3.375855 2.235310 4.366081 1.100959 5.590256 2.169602 6.694980 4.128589 2.427703 2.838207 4.879571 4.117220 0.000000 3.021060 2.925864 6.675261 5.327947 2.978891 2.217875 3.335073 1.105594 4.582575 2.152780 5.403792 4.019521 3.078602 2.456302 3.885780 2.722341 1.777799 0.000000 2.541132 4.259374 2.705931 3.123904 2.768346 4.197374 2.183016 4.443403 1.107096 3.642741 2.138168 3.090179 4.937219 4.667226 3.098059 2.564008 5.479858 4.555774 0.000000 3.347050 5.522538 2.563809 3.221349 2.844983 4.329328 2.204457 5.126829 1.106540 4.653720 2.139497 2.643022 4.890349 4.609183 2.539519 3.108193 6.147172 5.370401 1.764399 0.000000 6.060412 7.647033 0.995873 2.395994 5.798183 7.084943 4.496451 7.513119 3.272817 7.041068 1.969350 5.992896 7.925610 7.095506 4.678922 4.657417 8.611818 7.283071 3.594061 3.504318 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:7,6,9,8,5,11,10,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2011619 0.4966104 0.4609925 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= 3741 NPrTT= 19176 LenC2= 3488 LenP2D= 12333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.672907546425 -572.754587259484 -0.081679713059 -572.798693759322 -0.044106499837 -572.385379113660 0.413314645662 -572.940925437047 -0.555546323387 -572.966767058059 -0.025841621012 -572.968003993417 -0.001236935358 -572.968121432157 -0.000117438740 -572.968140136931 -0.000018704774 -572.968143630203 -0.000003493271 -572.968214185839 -0.000070555637 -572.968214220868 -0.000000035029 -572.968214243178 -0.000000022310 -572.968214286988 -0.000000043810 -572.968214295304 -0.000000008316 -572.968214295442 -0.000000000138 -572.968214295438 0.000000000004 -572.968214295456 -0.000000000018 -572.968214295 18 5.703821672694e+02 -2.559792207681e+03 8.074484575324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 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= 5.60D-15 1.52D-09 XBig12= 9.14D+01 3.83D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 3.84D+01 1.91D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.12D-01 5.35D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 6.69D-05 1.07D-03. 37 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 6.98D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 1.31D-12 1.62D-07. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 3.78D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.032 1.581 79.560 5.176 -1.657 72.191 138.588 12.013 144.706 15.511 -10.186 138.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.600S Sun Oct 8 07:35:46 2017 -18.81710 -18.80740 -18.77510 -18.76327 -10.04663 -10.03224 -9.97998 -9.93129 -9.92890 -9.92676 -9.92115 -1.02371 -1.00720 -0.94364 -0.94294 -0.75654 -0.73512 -0.68026 -0.61581 -0.56731 -0.54657 -0.50345 -0.47125 -0.46315 -0.44383 -0.43372 -0.41914 -0.40543 -0.38659 -0.38146 -0.37182 -0.36512 -0.35739 -0.34047 -0.33408 -0.31978 -0.31148 -0.30420 -0.28341 -0.25749 -0.24144 -0.22829 -0.05865 -0.04885 0.02974 0.03594 0.06543 0.08018 0.08881 0.09982 0.10749 0.12481 0.12664 0.13860 0.14432 0.15520 0.16206 0.17885 0.19525 0.19718 0.20806 0.22098 0.22902 0.24152 0.25858 0.26068 0.26791 0.28299 0.30197 0.30885 0.33031 0.34246 0.34824 0.36893 0.37346 0.38140 0.40247 0.40469 0.42053 0.43126 0.44775 0.46857 0.48466 0.51014 0.51257 0.56699 0.58787 0.61514 0.64644 0.68177 0.71887 0.75476 0.76629 0.77885 0.79345 0.81535 0.84171 0.85296 0.87985 0.89426 0.90838 0.91909 0.95860 1.00058 1.01385 1.03176 1.06106 1.07410 1.09281 1.15666 1.18956 1.21990 1.26575 1.32819 1.41167 1.55687 1.63094 1.67065 1.70815 22.35201 22.39311 22.48488 22.54749 22.60362 22.63157 22.65042 41.44545 41.49264 41.51555 41.53529 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 O C C C C C C C H H H H H H H H H H -0.237499 -0.200082 -0.412751 -0.235860 -0.036521 -0.462935 -0.412837 -0.549667 -0.465448 0.200786 0.178293 0.241782 0.244155 0.234048 0.225390 0.242294 0.269459 0.260698 0.291291 0.246871 0.378533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.237499 -0.200082 -0.034218 -0.235860 0.205261 0.015268 0.054847 -0.019511 0.072715 0.200786 0.178293 0.00000 -3.40083485e-01 -1.65429920e+00 -4.56966178e-01 9.90316413e+01 1.58077481e+00 7.95603963e+01 5.17600442e+00 -1.65684894e+00 7.21907287e+01 -0.0009 -0.0009 -0.0005 5.3110 7.8142 18.6875 25.7178 45.7023 93.5231 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 25.3968 45.2827 93.5088 105.0349 128.2448 146.8669 235.5182 301.8928 424.9489 461.3524 478.3409 507.8318 516.4073 585.8872 621.6584 640.7892 679.9753 760.9037 789.4209 825.6660 854.3932 882.6462 942.5877 974.2341 1029.7373 1036.4454 1046.2829 1085.9781 1087.8042 1103.8269 1147.8393 1183.1699 1211.5419 1237.3865 1265.0895 1278.8355 1286.3060 1308.6024 1327.3119 1353.3853 1383.9640 1442.2163 1448.0895 1457.5414 1474.9765 1663.7643 1706.4084 2996.9257 3004.4821 3020.2891 3025.1214 3040.9013 3052.6744 3072.2684 3088.5752 3104.0715 3515.2690 10.2591 6.1584 3.5936 3.4800 2.4754 2.6344 5.8437 3.5457 4.4408 3.7273 3.5903 1.9573 2.4343 4.3847 6.0659 1.3522 2.7108 3.7878 1.7355 2.2547 3.2695 3.9308 2.3114 2.4162 2.3250 2.5226 2.3496 2.0188 2.1961 3.1613 1.2957 1.3093 1.5789 1.3434 1.3753 1.1882 1.4333 1.4548 1.3801 1.5146 1.8585 1.0780 1.0802 1.0917 1.0931 8.1645 12.6498 1.0616 1.0601 1.0636 1.0651 1.0938 1.0932 1.0998 1.1017 1.1010 1.0640 0.0039 0.0074 0.0185 0.0226 0.0240 0.0335 0.1910 0.1904 0.4725 0.4674 0.4840 0.2974 0.3825 0.8868 1.3812 0.3271 0.7385 1.2921 0.6372 0.9056 1.4062 1.8043 1.2100 1.3511 1.4525 1.5966 1.5155 1.4028 1.5311 2.2694 1.0058 1.0799 1.3654 1.2119 1.2968 1.1449 1.3973 1.4678 1.4326 1.6345 2.0973 1.3210 1.3346 1.3665 1.4012 13.3157 21.7020 5.6178 5.6380 5.7166 5.7426 5.9591 6.0022 6.1160 6.1921 6.2501 7.7463 2.7282 0.7780 8.4151 2.1560 1.1237 0.0500 1.0329 2.9749 3.6771 21.5015 15.9850 28.5845 6.9820 19.5317 6.4775 124.8017 18.3895 15.7539 9.3803 3.0825 50.6184 39.8453 28.9018 5.5730 25.6809 187.7318 83.9035 134.8289 44.0899 59.7958 27.1830 4.5019 13.7137 3.4228 4.5024 4.5165 16.2612 30.6631 4.6390 49.7191 17.6272 23.9327 9.7534 33.3641 13.1483 209.8543 337.5202 6.4771 14.5101 10.8473 17.9039 4.8028 9.1332 45.3940 10.5535 18.7628 23.1795 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.02 -0.11 -0.05 0.21 -0.10 -0.31 -0.15 0.26 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