Gaussian 09 GINC-KIMIK2031 CBGUSER 000234227 EM64L-G09RevD.01 15-Dec-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 152.1058 0 1 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16493.inp" -scrdir="/scratch/" chk=000234227.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 000234227 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 22 4 23 4 5 6 7 13 8 9 14 15 16 17 18 19 10 20 11 21 12 24 12 25 26 1.4484 0.9809 1.4368 0.9838 1.5686 1.5167 1.5288 1.5201 1.1123 1.4036 1.4008 1.0955 1.0978 1.0983 1.097 1.099 1.097 1.3969 1.088 1.3979 1.0933 1.3992 1.0885 1.3979 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 8 3 3 3 14 14 15 4 4 4 17 17 18 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 23 4 5 6 5 6 6 3 7 13 7 13 13 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 12 24 24 12 25 25 11 26 26 109.8687 109.9126 105.3009 106.2883 109.1968 113.1679 110.9235 111.5945 106.2823 110.384 102.6578 113.401 111.2937 112.119 119.7362 120.5184 119.7446 112.2236 110.7839 111.3639 106.9646 107.2658 108.0149 110.8856 111.6259 111.8801 107.779 107.6986 106.7475 119.9792 120.3091 119.7118 120.0646 119.4164 120.519 120.2 119.8646 119.9353 120.1627 119.7869 120.0504 119.8489 120.0367 120.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 22 22 22 23 23 23 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 13 13 13 3 3 9 9 3 3 8 8 5 5 20 20 5 5 21 21 8 8 24 24 9 9 25 25 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 5 6 3 7 13 2 7 13 2 7 13 2 7 13 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -80.9474 158.7291 38.2159 -75.1386 48.2238 167.903 43.2063 -78.246 154.2359 158.8874 37.4351 -90.0829 -74.7998 163.7479 36.2299 176.4814 -3.8505 61.3889 -118.943 -64.5664 115.1018 172.5248 53.0392 -67.2035 -71.8635 168.6509 48.4082 55.3171 -64.1685 175.5888 48.1644 -72.0238 168.4219 167.2891 47.1008 -72.4534 -65.6242 174.1876 54.6333 179.6458 -0.3236 -0.0249 -179.9943 -179.6633 0.2987 0.0048 179.9668 0.0268 -179.9165 179.9963 0.053 0.0136 179.9677 -179.948 0.0062 -0.0084 -179.9673 179.9348 -0.0241 -0.0118 179.9471 -179.9659 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4851 LenP2D= 17063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.22D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00396 0.00481 0.00555 0.00930 0.01169 0.01467 0.02061 0.02085 0.02100 0.02106 0.02113 0.02114 0.02117 0.02118 0.04279 0.04980 0.05177 0.05592 0.05648 0.05658 0.05754 0.06569 0.07601 0.08154 0.14560 0.15893 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16119 0.16259 0.16905 0.17348 0.18281 0.21708 0.22000 0.22015 0.23740 0.25055 0.26081 0.29858 0.30369 0.32236 0.32341 0.33733 0.33835 0.33915 0.33992 0.34070 0.34164 0.34487 0.34931 0.34980 0.35012 0.35055 0.37477 0.40033 0.41629 0.41901 0.45412 0.45602 0.45802 0.47015 0.50065 0.51151 RFO step: Lambda=-8.03412248D-07. 1 2 3 0.00145411 0.00000256 0.00000000 0.00000237 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D58 D59 D60 D61 D62 D63 2.80997 1.87148 2.79980 1.87521 2.97443 2.89368 2.92052 2.90069 2.08762 2.68306 2.67569 2.08577 2.08631 2.08971 2.08647 2.09073 2.08407 2.66872 2.07305 2.67142 2.06525 2.67314 2.07108 2.67078 2.07142 2.07081 1.87225 1.86852 1.86972 1.87448 1.89984 1.94159 1.92584 1.94941 1.89976 1.92744 1.81195 1.98441 1.89878 1.93324 2.09459 2.11428 2.07423 1.94584 1.91839 1.91740 1.88300 1.87993 1.91862 1.91615 1.92304 1.94589 1.90493 1.89320 1.87973 2.10624 2.09869 2.07825 2.10275 2.06839 2.11203 2.09747 2.09035 2.09536 2.10193 2.08774 2.09351 2.08374 2.09842 2.10102 -1.47302 2.72277 0.60942 -1.44696 0.74304 2.81596 0.99744 -1.15898 2.96099 3.04122 0.88480 -1.27842 -1.06818 3.05858 0.89536 -3.13364 0.02184 1.10867 -2.01904 -1.05177 2.10370 3.04711 0.95994 -1.15339 -1.18898 3.00703 0.89370 0.98031 -1.10686 3.06299 0.89359 -1.20493 2.99208 3.03487 0.93634 -1.14983 -1.10389 3.08077 0.99460 -3.12911 0.01577 -0.00108 -3.13939 3.13155 -0.01735 0.00368 3.13796 -0.00098 -3.13973 3.13738 -0.00138 -0.00426 3.13701 -3.13836 0.00292 0.00045 -3.13842 3.13920 0.00033 0.00216 3.14102 -3.13912 -0.00026 -0.00012 -0.00010 -0.00022 -0.00016 0.00012 -0.00002 -0.00013 -0.00002 0.00003 -0.00002 0.00001 0.00005 0.00005 0.00007 0.00006 0.00006 0.00002 0.00005 0.00003 -0.00001 0.00003 0.00004 0.00002 0.00011 0.00001 0.00002 -0.00006 0.00003 0.00002 -0.00011 0.00010 0.00012 -0.00010 -0.00002 -0.00013 0.00006 0.00001 0.00006 0.00004 -0.00005 -0.00002 -0.00006 0.00009 0.00004 0.00006 0.00004 -0.00004 -0.00004 -0.00006 0.00001 0.00006 0.00002 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00010 0.00001 0.00004 -0.00005 -0.00002 -0.00004 0.00007 0.00005 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00005 -0.00005 0.00002 0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00008 -0.00006 0.00027 0.00019 -0.00002 0.00009 0.00002 0.00005 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00000 0.00007 0.00000 0.00007 -0.00001 0.00003 0.00002 0.00006 0.00001 0.00002 0.00005 0.00012 -0.00010 0.00002 0.00003 0.00026 -0.00012 -0.00009 -0.00005 0.00004 -0.00016 0.00011 0.00007 -0.00004 -0.00002 0.00006 -0.00004 0.00010 0.00004 0.00005 -0.00006 -0.00005 -0.00009 0.00003 0.00005 0.00015 -0.00006 -0.00010 -0.00009 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00070 0.00044 0.00051 0.00040 0.00053 0.00041 0.00015 0.00006 -0.00002 0.00027 0.00017 0.00009 0.00024 0.00015 0.00007 0.00005 -0.00011 0.00001 -0.00015 0.00005 -0.00011 -0.00002 -0.00004 0.00002 -0.00019 -0.00021 -0.00014 -0.00002 -0.00003 0.00003 -0.00028 -0.00025 -0.00028 -0.00023 -0.00020 -0.00023 -0.00008 -0.00006 -0.00009 -0.00010 -0.00009 0.00006 0.00007 0.00009 0.00009 -0.00007 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00003 0.00004 0.00002 -0.00012 -0.00023 -0.00035 -0.00037 0.00022 -0.00008 -0.00047 -0.00016 0.00013 -0.00008 0.00004 0.00014 0.00014 0.00017 0.00016 0.00017 0.00009 0.00015 0.00007 -0.00004 0.00009 0.00008 0.00005 0.00027 0.00004 0.00005 -0.00029 0.00049 0.00061 -0.00106 0.00071 0.00018 -0.00014 -0.00027 -0.00035 0.00022 0.00014 -0.00004 0.00045 -0.00040 -0.00007 -0.00028 0.00035 0.00041 0.00031 0.00018 -0.00026 -0.00036 -0.00031 0.00014 0.00041 0.00000 0.00006 -0.00030 -0.00032 -0.00019 0.00006 0.00013 -0.00015 0.00002 0.00013 -0.00005 -0.00006 0.00011 -0.00008 0.00006 0.00002 0.00012 -0.00001 -0.00011 0.00293 0.00295 0.00349 -0.00558 -0.00573 -0.00601 0.00190 0.00191 0.00212 0.00109 0.00110 0.00131 0.00077 0.00078 0.00099 -0.00062 -0.00061 -0.00083 -0.00082 -0.00058 -0.00057 -0.00086 -0.00100 -0.00094 0.00022 0.00008 0.00015 0.00016 0.00001 0.00008 0.00150 0.00108 0.00121 0.00117 0.00075 0.00088 0.00142 0.00101 0.00113 0.00001 -0.00002 -0.00001 -0.00003 0.00007 0.00002 0.00008 0.00004 -0.00008 -0.00006 -0.00005 -0.00003 -0.00008 -0.00003 -0.00003 0.00002 0.00009 -0.00025 0.00006 -0.00027 -0.00001 0.00033 -0.00005 0.00028 -0.00019 -0.00029 -0.00042 -0.00042 0.00049 0.00011 -0.00049 -0.00007 0.00015 -0.00003 0.00008 0.00016 0.00016 0.00020 0.00017 0.00019 0.00009 0.00022 0.00008 0.00004 0.00008 0.00011 0.00007 0.00033 0.00005 0.00007 -0.00024 0.00060 0.00052 -0.00103 0.00074 0.00044 -0.00027 -0.00036 -0.00040 0.00026 -0.00001 0.00007 0.00052 -0.00044 -0.00009 -0.00021 0.00031 0.00051 0.00035 0.00024 -0.00032 -0.00041 -0.00041 0.00017 0.00046 0.00015 0.00000 -0.00040 -0.00040 -0.00015 0.00002 0.00013 -0.00013 0.00001 0.00012 -0.00006 -0.00003 0.00009 -0.00008 0.00008 0.00000 0.00011 -0.00001 -0.00010 0.00362 0.00338 0.00400 -0.00519 -0.00520 -0.00560 0.00206 0.00197 0.00210 0.00136 0.00127 0.00140 0.00101 0.00093 0.00106 -0.00057 -0.00072 -0.00082 -0.00097 -0.00053 -0.00068 -0.00088 -0.00104 -0.00091 0.00003 -0.00013 0.00000 0.00014 -0.00002 0.00011 0.00122 0.00082 0.00093 0.00094 0.00055 0.00065 0.00134 0.00094 0.00105 -0.00009 -0.00010 0.00005 0.00004 0.00016 0.00011 0.00002 -0.00004 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00001 0.00000 0.00004 0.00003 -0.00029 0.00002 -0.00030 0.00003 0.00035 -0.00001 0.00031 2.80978 1.87119 2.79937 1.87479 2.97492 2.89378 2.92003 2.90062 2.08777 2.68303 2.67577 2.08593 2.08646 2.08991 2.08664 2.09092 2.08416 2.66894 2.07313 2.67146 2.06533 2.67325 2.07115 2.67111 2.07147 2.07088 1.87201 1.86912 1.87024 1.87345 1.90058 1.94203 1.92557 1.94905 1.89936 1.92770 1.81194 1.98447 1.89930 1.93280 2.09450 2.11406 2.07454 1.94635 1.91874 1.91764 1.88268 1.87952 1.91821 1.91632 1.92350 1.94604 1.90493 1.89280 1.87932 2.10609 2.09871 2.07838 2.10262 2.06840 2.11215 2.09741 2.09032 2.09545 2.10185 2.08782 2.09352 2.08386 2.09841 2.10092 -1.46940 2.72615 0.61342 -1.45215 0.73784 2.81036 0.99950 -1.15701 2.96309 3.04258 0.88607 -1.27702 -1.06717 3.05951 0.89642 -3.13421 0.02112 1.10785 -2.02001 -1.05230 2.10303 3.04623 0.95890 -1.15430 -1.18895 3.00690 0.89370 0.98045 -1.10687 3.06311 0.89481 -1.20411 2.99301 3.03581 0.93689 -1.14917 -1.10255 3.08171 0.99565 -3.12920 0.01566 -0.00103 -3.13935 3.13171 -0.01725 0.00370 3.13792 -0.00105 -3.13980 3.13731 -0.00144 -0.00432 3.13700 -3.13836 0.00296 0.00048 -3.13871 3.13922 0.00003 0.00219 3.14137 -3.13913 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000051 0.005534 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364556e-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 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 22 4 23 4 5 6 7 13 8 9 14 15 16 17 18 19 10 20 11 21 12 24 12 25 26 1.487 0.9903 1.4816 0.9923 1.574 1.5313 1.5455 1.535 1.1047 1.4198 1.4159 1.1037 1.104 1.1058 1.1041 1.1064 1.1028 1.4122 1.097 1.4137 1.0929 1.4146 1.096 1.4133 1.0961 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 8 3 3 3 14 14 15 4 4 4 17 17 18 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 23 4 5 6 5 6 6 3 7 13 7 13 13 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 12 24 24 12 25 25 11 26 26 107.2723 107.0583 107.1273 107.4 108.8528 111.2449 110.3427 111.6931 108.848 110.4343 103.8174 113.6982 108.7921 110.7666 120.0114 121.139 118.8449 111.4884 109.9157 109.8588 107.888 107.712 109.9287 109.7873 110.182 111.4912 109.1445 108.4724 107.7005 120.6786 120.2461 119.075 120.4786 118.5098 121.0102 120.1762 119.7682 120.0554 120.4316 119.6189 119.9496 119.3897 120.2307 120.3794 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 22 22 22 23 23 23 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 13 13 13 3 3 9 9 3 3 8 8 5 5 20 20 5 5 21 21 8 8 24 24 9 9 25 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 5 6 3 7 13 2 7 13 2 7 13 2 7 13 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 -84.3981 156.0031 34.917 -82.9049 42.5733 161.3424 57.1493 -66.4047 169.652 174.249 50.695 -73.2483 -61.2022 175.2438 51.3005 -179.5444 1.2511 63.5221 -115.6824 -60.2622 120.5333 174.5867 55.0007 -66.0845 -68.1237 172.2903 51.2051 56.1679 -63.4182 175.4966 51.1989 -69.0377 171.4337 173.8851 53.6485 -65.8802 -63.2483 176.5151 56.9865 -179.2845 0.9033 -0.0619 -179.874 179.4246 -0.9944 0.211 179.7921 -0.0559 -179.8935 179.7584 -0.0792 -0.2442 179.7376 -179.8147 0.1671 0.0256 -179.8183 179.8627 0.0188 0.1235 179.9671 -179.8583 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.566086 0.000000 1.448448 2.405980 0.000000 2.399490 1.436837 1.568580 0.000000 2.372899 3.745650 1.516689 2.575412 0.000000 2.427200 3.040674 1.528756 2.551524 2.518755 0.000000 3.103159 2.428296 2.581673 1.520075 2.910095 3.898585 0.000000 3.696093 4.514136 2.526353 3.144971 1.403646 3.117946 3.361177 0.000000 2.642119 4.627403 2.533870 3.649007 1.400829 3.566533 3.661482 2.425616 0.000000 4.791849 5.832268 3.811886 4.446758 2.425085 4.406244 4.361316 1.396892 2.796660 0.000000 4.037977 5.921174 3.818006 4.816613 2.424600 4.734785 4.596933 2.797579 1.397947 2.420456 0.000000 4.930747 6.433459 4.318749 5.143279 2.802095 5.078266 4.894894 2.423903 2.423220 1.399176 1.397858 0.000000 3.343493 2.000561 2.228225 1.112342 3.102185 2.658629 2.195734 3.233292 4.376775 4.557342 5.427917 5.504301 0.000000 3.391771 3.652078 2.191855 2.918316 2.765171 1.095547 4.196907 2.833243 3.988784 4.078349 4.950719 4.989573 2.634307 0.000000 2.640140 3.918655 2.175649 3.505983 2.813181 1.097844 4.738492 3.520550 3.524576 4.617428 4.621700 5.082230 3.736533 1.762769 0.000000 2.760052 2.693717 2.183303 2.720034 3.478069 1.098344 4.212121 4.102454 4.494461 5.439101 5.741080 6.138354 2.732494 1.766597 1.776921 0.000000 3.951285 2.615133 3.524645 2.168625 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85951 0.93650 0.92119 1.13261 1.10459 1.22745 0.34872 0.38679 0.44459 1.13228 0.85954 0.94107 0.89811 1.08097 1.05437 1.32869 0.35818 0.25655 0.53172 1.17445 0.81381 0.74540 0.51174 0.89609 0.75279 0.87447 0.07768 -0.01535 0.03002 1.17446 0.81407 0.74689 0.52654 0.73075 0.93010 0.88366 0.05300 0.20138 0.02573 1.17436 0.81385 0.75472 0.41859 0.89431 0.90985 0.80163 -0.16549 -0.15001 0.13472 1.17420 0.81423 0.72516 0.70391 0.93503 0.89972 0.89986 0.22317 0.20270 0.20902 1.17419 0.81428 0.72415 0.70131 0.93459 0.91271 0.89197 0.23592 0.20645 0.16430 1.17433 0.81401 0.74989 0.52716 0.92409 0.91159 0.80352 0.08600 0.19921 0.22781 1.17436 0.81400 0.75175 0.55099 0.92214 0.91494 0.79134 0.03978 0.20576 0.23528 1.17438 0.81411 0.75473 0.51516 0.91924 0.91020 0.79366 0.03539 0.10525 0.22876 1.17439 0.81410 0.75481 0.51547 0.92274 0.91182 0.78662 0.02368 0.11959 0.20086 1.17438 0.81414 0.75496 0.52301 0.93509 0.89498 0.79218 0.14930 0.00808 0.19978 0.51647 0.26884 0.51414 0.25351 0.51038 0.24715 0.51068 0.24787 0.51167 0.25408 0.51005 0.25393 0.51132 0.24251 0.52151 0.24028 0.51108 0.19618 0.48741 0.15921 0.48764 0.17531 0.52004 0.25161 0.51988 0.25150 0.51981 0.25037 -0.2557 0.1398 -0.1225 0.3161 -72.4369 -68.1742 -71.6706 -3.3887 -4.3230 1.6429 -1.6764 2.5864 -0.9100 -3.3887 -4.3230 1.6429 -62.6179 1.4616 -15.5666 -6.4361 -25.0074 -10.5204 4.9820 0.0213 -2.0306 -5.5477 -1843.7073 -432.0947 -511.7320 -102.0918 -65.5738 -24.4176 10.9553 1.1264 -0.5726 -338.5116 -381.7147 -161.0656 15.1480 3.2501 -19.9620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833108 0.000000 1.486970 2.485828 0.000000 2.463146 1.481588 1.574001 0.000000 2.432624 3.845014 1.531267 2.562999 0.000000 2.466730 2.969157 1.545473 2.560715 2.546129 0.000000 3.050695 2.477755 2.603030 1.534980 3.001747 3.946888 0.000000 3.772115 4.543578 2.556465 3.156175 1.419814 3.119834 3.598826 0.000000 2.716178 4.816257 2.567483 3.632132 1.415916 3.651685 3.648737 2.441397 0.000000 4.888425 5.892791 3.860109 4.458215 2.460965 4.441386 4.597110 1.412227 2.823574 0.000000 4.127888 6.106106 3.866500 4.807243 2.456370 4.828474 4.637285 2.818039 1.413656 2.441454 0.000000 5.036809 6.568462 4.378849 5.150542 2.847695 5.156933 5.047507 2.450246 2.453536 1.414567 1.413316 0.000000 3.412245 2.048734 2.195032 1.104721 2.905882 2.717581 2.186105 2.988845 4.182781 4.287621 5.191194 5.241366 0.000000 3.437852 3.469608 2.203736 2.887589 2.789493 1.103743 4.278092 2.819932 4.071615 4.103015 5.044408 5.065370 2.604854 0.000000 2.674298 3.918900 2.183982 3.519408 2.822772 1.104025 4.772502 3.485602 3.618751 4.621846 4.720966 5.147935 3.771939 1.784853 0.000000 2.764616 2.540427 2.184597 2.725605 3.498929 1.105826 4.203225 4.114126 4.564763 5.479745 5.824871 6.214768 2.912278 1.784309 1.809416 0.000000 3.984800 2.661735 3.548650 2.173178 4.052201 4.731686 1.104112 4.479115 4.741077 5.447246 5.666057 5.980852 2.544070 4.979080 5.653042 4.812769 0.000000 2.682301 2.810416 2.807185 2.179911 3.229207 4.262232 1.106365 4.150005 3.494276 5.072354 4.552549 5.248315 3.100847 4.821255 4.923619 4.488620 1.801201 0.000000 3.563480 3.439690 2.921443 2.193808 2.735208 4.292916 1.102842 3.051529 3.284255 3.801469 3.991533 4.220667 2.529262 4.456000 5.040876 4.779966 1.790795 1.783886 0.000000 4.189696 4.313860 2.764356 3.039771 2.188249 2.970475 3.744418 1.097013 3.440728 2.168762 3.914952 3.437420 2.508750 2.342989 3.545967 3.836167 4.448379 4.503249 3.331390 0.000000 2.278335 4.782891 2.751856 3.845325 2.162502 3.875499 3.808500 3.425687 1.092883 3.916364 2.187400 3.448933 4.617250 4.542069 3.750169 4.626754 4.888473 3.348247 3.689600 4.336955 0.000000 0.990343 2.681235 2.016515 2.813756 3.250691 2.442425 3.637664 4.496792 3.650953 5.698933 5.057704 5.936174 3.711190 3.516995 2.615888 2.359782 4.421224 3.301777 4.319223 4.751632 3.177467 0.000000 2.659928 0.992317 2.823746 2.010560 4.144906 3.541953 2.507744 5.055061 4.864814 6.341059 6.191266 6.833512 2.850711 4.225312 4.340615 3.130385 2.680950 2.448910 3.574755 5.004624 4.627914 2.472105 0.000000 5.879661 6.590184 4.731035 5.168993 3.450526 5.142763 5.332258 2.175414 3.919523 1.095967 3.436922 2.180610 4.792803 4.601410 5.368116 6.149943 6.059853 5.936918 4.488905 2.489476 5.012278 6.645253 7.132021 0.000000 4.730207 6.928284 4.741261 5.699598 3.445391 5.731086 5.394675 3.914170 2.175237 3.436579 1.096148 2.178496 6.182744 6.042366 5.520369 6.691766 6.407879 5.133334 4.774200 5.011094 2.518501 5.647536 6.894890 4.345735 0.000000 6.097138 7.641130 5.474669 6.207839 3.943520 6.216806 6.012381 3.443916 3.447520 2.182374 2.182837 1.095827 6.254859 6.070681 6.159843 7.286368 6.896113 6.202069 5.111309 4.340858 4.358075 7.003597 7.898419 2.515198 2.514743 0.000000 1.7196751 0.5965322 0.5891996 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4846 LenP2D= 16980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.85D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.923114566426 -539.004418483040 -0.081303916615 -539.179993793885 -0.175575310845 -539.188232047268 -0.008238253384 -539.191674335786 -0.003442288517 -539.191901858577 -0.000227522791 -539.191917236541 -0.000015377964 -539.191918394988 -0.000001158448 -539.191919278634 -0.000000883645 -539.191919500412 -0.000000221778 -539.191919454357 0.000000046055 -539.191919606950 -0.000000152593 -539.191919609143 -0.000000002193 -539.191919609347 -0.000000000203 -539.191919609358 -0.000000000011 -539.191919609376 -0.000000000018 -539.191919609 16 5.370131825738e+02 -2.712332808789e+03 9.089143417053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00594377e-01 5.50064306e-02 -4.81939272e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002968726 -0.022396201 -0.007769997 0.030792372 0.005166281 -0.002822607 -0.003803322 0.006726662 0.001786480 -0.006311672 0.008489354 0.004185611 0.008987610 0.002565684 -0.002668586 0.000702946 0.005763884 -0.004815830 -0.004777612 -0.000368960 0.008062248 0.001702269 0.003729219 0.000486999 0.003817968 -0.010021906 -0.004587988 -0.004340851 0.008284967 0.004562379 -0.004788811 -0.006856014 -0.001785087 -0.010894788 -0.001179962 0.002110447 -0.005589587 -0.004215323 -0.000175892 -0.002266867 0.004513539 0.002957459 -0.003132248 -0.002437008 -0.003224383 0.006122837 -0.000770469 0.001133482 0.004597684 0.001805726 0.002658941 -0.000248026 -0.004258212 -0.003637976 -0.003497390 0.001495384 0.001437216 0.002859331 0.005148946 0.001476366 0.000840007 0.001586232 0.000361692 0.005609198 0.003520387 -0.003490985 -0.002859431 -0.005871500 0.001526401 -0.002562197 0.003934980 0.002295912 -0.002632508 -0.004124646 -0.001177790 -0.005358183 -0.000231044 0.001115487 0.030792372 0.006093825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.199136198808 -539.199240223288 -0.000104024479 -539.199230689984 0.000009533303 -539.199245852601 -0.000015162617 -539.199319427715 -0.000073575113 -539.199319267089 0.000000160625 -539.199319607987 -0.000000340898 -539.199319658242 -0.000000050255 -539.199319661577 -0.000000003334 -539.199319661670 -0.000000000093 -539.199319661684 -0.000000000015 -539.199319661690 -0.000000000006 -539.199319662 12 5.364415883442e+02 -2.691123784841e+03 8.986646041831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764582 -18.760736 -9.965813 -9.952011 -9.912699 -9.905540 -9.904998 -9.903571 -9.902950 -9.896744 -9.888995 -9.883350 -0.942618 -0.918079 -0.776025 -0.719860 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1.128318 1.141040 1.145251 1.171765 1.206498 1.231008 1.251269 1.302620 1.333762 1.381132 1.504968 1.673130 1.776323 22.317737 22.505652 22.560478 22.569132 22.615653 22.639375 22.652372 22.679857 22.688360 22.783516 41.501534 41.551430 29.117978 29.118605 15.960068 15.960105 15.954372 15.955630 15.954848 15.956080 15.956011 15.954555 15.955381 15.955832 2.395053 2.634334 1.508599 1.608852 1.605052 1.582564 1.490665 1.475807 1.500427 1.482343 1.542971 1.072493 1.618892 1.344769 1.343646 1.302910 1.319429 1.440696 1.327300 1.214613 1.107014 1.159669 1.184494 1.097864 1.268038 1.462924 1.533217 2.003733 1.930427 2.260617 1.667154 1.212798 1.721964 1.400762 1.423113 1.602404 1.462420 1.772474 1.239313 1.650109 1.409570 1.247620 1.092139 1.180106 1.520850 1.256485 1.348577 1.201043 1.386435 1.112718 1.214751 1.271524 1.307343 1.353168 1.135906 1.399439 1.331994 1.275861 1.200266 1.559436 1.459894 1.499942 1.367096 1.469156 1.692092 1.887705 1.757196 1.709500 2.034385 1.945390 1.897676 1.939590 1.693562 1.864634 1.881313 2.061787 2.210418 1.747495 2.179206 1.945094 2.037937 1.608514 1.843744 1.961213 2.001540 2.220289 2.089360 2.846705 2.068119 2.652164 2.423175 2.028238 2.240210 2.862970 2.609984 2.639958 2.826103 2.944536 3.070232 2.864374 2.913413 3.088495 2.942045 2.898378 3.036348 2.778956 2.923262 3.008939 2.710180 2.749724 2.601215 2.622622 2.620249 2.675371 2.714241 2.725198 2.657887 2.997034 2.844008 2.767713 2.903632 2.950697 4.859563 5.166550 57.410038 57.413302 57.406331 57.407230 57.401368 57.389234 57.393573 57.385523 57.397318 57.382034 105.849541 105.844974 5.364415883442D+02 PT791S 2017-12-15T15:55:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.494218 -0.441482 0.138900 -0.086575 0.413479 -0.787002 -0.759860 -0.417598 -0.400331 -0.250874 -0.224077 -0.245907 0.214688 0.232352 0.242466 0.241450 0.234255 0.236024 0.246166 0.238204 0.292740 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1.07707 1.33328 0.32427 0.30071 0.53946 1.17451 0.81381 0.74172 0.54133 0.88596 0.74173 0.86654 0.10377 -0.00546 0.01862 1.17451 0.81405 0.74551 0.54066 0.69763 0.94608 0.87835 0.03710 0.21254 0.03276 1.17440 0.81390 0.75273 0.43700 0.88665 0.90966 0.78904 -0.15693 -0.17940 0.16538 1.17423 0.81426 0.72353 0.71097 0.93406 0.89092 0.89297 0.21602 0.19376 0.20382 1.17421 0.81432 0.72313 0.70342 0.93307 0.90002 0.89046 0.24909 0.18269 0.16615 1.17437 0.81404 0.74949 0.54364 0.91557 0.91153 0.79087 0.08718 0.18402 0.23120 1.17439 0.81403 0.75201 0.56327 0.91485 0.91996 0.77812 0.04405 0.20458 0.23544 1.17442 0.81413 0.75460 0.52766 0.91092 0.91282 0.78041 0.03461 0.10023 0.23471 1.17442 0.81413 0.75473 0.52588 0.91433 0.91398 0.77403 0.02767 0.10641 0.21427 1.17442 0.81417 0.75476 0.53568 0.92936 0.89430 0.77936 0.14554 -0.00090 0.21625 0.51919 0.26945 0.51080 0.26518 0.50780 0.25199 0.50619 0.25317 0.50878 0.26002 0.50634 0.26541 0.50770 0.24827 0.51739 0.25692 0.51140 0.20016 0.48602 0.16396 0.48722 0.17751 0.51640 0.25930 0.51625 0.25945 0.51604 0.25709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.490310 -0.449135 0.117469 -0.079191 0.407582 -0.754545 -0.736570 -0.401898 -0.400706 -0.244508 -0.219852 -0.242940 0.211364 0.224021 0.240206 0.240638 0.231200 0.228254 0.244032 0.225689 0.288441 0.350022 0.335272 0.224302 0.224292 0.226873 0.00000 -5.76631987e-02 -1.69396917e-02 -1.74793229e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1466 -0.0431 -0.0444 0.1591 -70.2218 -69.5336 -72.3595 -4.7864 -4.3499 0.9474 0.4832 1.1714 -1.6546 -4.7864 -4.3499 0.9474 -49.7067 0.1225 -15.7362 -12.2188 -32.0783 -9.4661 6.8213 -1.4959 -1.8289 -6.4533 -1836.8901 -457.8899 -497.6615 -128.4620 -68.6925 -19.9646 19.4741 -1.9524 8.0714 -370.8606 -394.7201 -167.6406 11.3744 -0.7196 -19.1692 0 -539.1993197 4.594E-9 8.471E-5 0.3592217,0.8709024,-1.2301241,-3.5585577,-3.2340766,0.7043636 C01 [X(C10H14O2)] -0.0576632 -0.0169397 -0.0174793 @ -0.000160884 0.000036266 -0.000049357 -0.000229554 -0.000163494 -0.000123873 0.000203508 -0.000030214 -0.000233134 0.000246543 0.000058211 0.000116525 -0.000102223 -0.000028885 -0.000021875 -0.000147964 -0.000150268 0.000258524 0.000042454 0.000077225 -0.000139463 0.000088585 0.000013559 -0.000022916 0.000017468 -0.000013303 -0.000030018 -0.000045858 0.000009251 0.000023887 0.000046566 -0.000072896 -0.000034096 -0.000019759 0.000072330 0.000014256 0.000021998 0.000005305 0.000073007 0.000000270 0.000058824 -0.000014169 0.000010896 0.000032066 -0.000070566 0.000066407 0.000028689 -0.000045311 0.000021583 -0.000006532 0.000057887 -0.000022226 -0.000082132 0.000011351 -0.000010989 -0.000029491 0.000018399 0.000028314 0.000024682 0.000015164 0.000016961 -0.000017789 -0.000010672 -0.000038564 0.000003466 0.000119254 -0.000011150 0.000158086 0.000053752 0.000007831 0.000024555 0.000018109 -0.000014397 -0.000002847 -0.000004140 -0.000015816 -0.000004664 0.000019475 152.1058 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000234227 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16951.inp" -scrdir="/scratch/" chk=000234227-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 000234227 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000345 0.000098 0.100495 0.023465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.971516e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.8182310241 148 344 148 45 45 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833107 0.000000 1.486969 2.485828 0.000000 2.463146 1.481588 1.574001 0.000000 2.432624 3.845013 1.531268 2.562999 0.000000 2.466730 2.969156 1.545474 2.560715 2.546129 0.000000 3.050696 2.477755 2.603030 1.534981 3.001748 3.946889 0.000000 3.772115 4.543577 2.556466 3.156175 1.419814 3.119834 3.598826 0.000000 2.716178 4.816256 2.567483 3.632132 1.415916 3.651685 3.648737 2.441398 0.000000 4.888425 5.892791 3.860110 4.458215 2.460965 4.441386 4.597110 1.412227 2.823575 0.000000 4.127888 6.106106 3.866501 4.807244 2.456370 4.828475 4.637286 2.818039 1.413657 2.441454 0.000000 5.036809 6.568462 4.378850 5.150543 2.847696 5.156933 5.047507 2.450247 2.453537 1.414568 1.413316 0.000000 3.412245 2.048734 2.195032 1.104721 2.905882 2.717581 2.186105 2.988845 4.182782 4.287621 5.191194 5.241366 0.000000 3.437852 3.469608 2.203737 2.887589 2.789493 1.103743 4.278093 2.819932 4.071615 4.103015 5.044408 5.065370 2.604854 0.000000 2.674298 3.918900 2.183982 3.519409 2.822772 1.104027 4.772503 3.485603 3.618751 4.621846 4.720966 5.147936 3.771940 1.784854 0.000000 2.764616 2.540427 2.184597 2.725605 3.498929 1.105825 4.203225 4.114125 4.564763 5.479745 5.824871 6.214768 2.912278 1.784309 1.809416 0.000000 3.984800 2.661736 3.548650 2.173178 4.052201 4.731686 1.104112 4.479115 4.741077 5.447246 5.666058 5.980852 2.544070 4.979081 5.653043 4.812769 0.000000 2.682301 2.810416 2.807185 2.179911 3.229207 4.262232 1.106364 4.150005 3.494276 5.072355 4.552550 5.248315 3.100847 4.821255 4.923619 4.488620 1.801200 0.000000 3.563480 3.439690 2.921443 2.193808 2.735208 4.292916 1.102842 3.051529 3.284254 3.801469 3.991533 4.220668 2.529262 4.456000 5.040876 4.779965 1.790795 1.783886 0.000000 4.189696 4.313860 2.764357 3.039772 2.188250 2.970475 3.744419 1.097013 3.440728 2.168762 3.914953 3.437420 2.508750 2.342989 3.545968 3.836167 4.448379 4.503249 3.331391 0.000000 2.278336 4.782891 2.751857 3.845326 2.162502 3.875500 3.808500 3.425687 1.092882 3.916364 2.187400 3.448933 4.617251 4.542070 3.750169 4.626754 4.888473 3.348247 3.689599 4.336955 0.000000 0.990343 2.681235 2.016514 2.813757 3.250692 2.442425 3.637665 4.496792 3.650953 5.698934 5.057704 5.936175 3.711190 3.516996 2.615888 2.359783 4.421225 3.301777 4.319224 4.751633 3.177467 0.000000 2.659928 0.992318 2.823745 2.010559 4.144906 3.541953 2.507744 5.055060 4.864814 6.341059 6.191266 6.833512 2.850711 4.225313 4.340615 3.130385 2.680949 2.448909 3.574755 5.004624 4.627914 2.472105 0.000000 5.879661 6.590184 4.731036 5.168993 3.450526 5.142763 5.332258 2.175414 3.919523 1.095967 3.436922 2.180609 4.792803 4.601410 5.368116 6.149943 6.059853 5.936918 4.488904 2.489475 5.012277 6.645253 7.132021 0.000000 4.730207 6.928283 4.741260 5.699598 3.445390 5.731086 5.394674 3.914170 2.175236 3.436578 1.096147 2.178496 6.182743 6.042366 5.520368 6.691766 6.407878 5.133333 4.774199 5.011094 2.518500 5.647536 6.894889 4.345735 0.000000 6.097139 7.641130 5.474670 6.207840 3.943520 6.216807 6.012382 3.443917 3.447521 2.182374 2.182837 1.095827 6.254859 6.070681 6.159844 7.286368 6.896113 6.202069 5.111309 4.340858 4.358075 7.003598 7.898419 2.515199 2.514744 0.000000 C10H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,6,12,10,11,8,9,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s5;s5;s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s8;s9;s1;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7196749 0.5965321 0.5891995 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= 5050 NPrTT= 25494 LenC2= 4846 LenP2D= 16980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.85D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.943314059769 -539.014841561043 -0.071527501274 -539.182991260578 -0.168149699535 -539.195157284624 -0.012166024046 -539.198888196414 -0.003730911790 -539.199272547741 -0.000384351328 -539.199287821494 -0.000015273752 -539.199289381553 -0.000001560059 -539.199357553584 -0.000068172031 -539.199357590963 -0.000000037379 -539.199357693129 -0.000000102166 -539.199357771462 -0.000000078333 -539.199357773080 -0.000000001618 -539.199357773160 -0.000000000080 -539.199357773170 -0.000000000010 -539.199357773187 -0.000000000017 -539.199357773 16 5.364414788509e+02 -2.691123692336e+03 8.986646246882e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.14D+02 6.37D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 3.91D+01 1.09D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.60D-01 4.33D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 2.69D-05 5.24D-04. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 7.83D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 6.54D-13 8.62D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 3.82D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.020 9.492 83.369 -3.062 10.388 105.532 240.988 23.713 131.805 -8.567 40.466 208.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.700S 2017-12-15T16:00:31.000+01:00 -18.76457 -18.76074 -9.96582 -9.95202 -9.91270 -9.90554 -9.90499 -9.90357 -9.90295 -9.89675 -9.88899 -9.88335 -0.94261 -0.91807 -0.77602 -0.71986 -0.67112 -0.66906 -0.65437 -0.58232 -0.55827 -0.54140 -0.51190 -0.46184 -0.44895 -0.42346 -0.41532 -0.39956 -0.39108 -0.38555 -0.37897 -0.36914 -0.35778 -0.33982 -0.32373 -0.31859 -0.31183 -0.30464 -0.30030 -0.28311 -0.26674 -0.23897 -0.22885 -0.22275 -0.20845 -0.03747 -0.03366 0.02776 0.06490 0.08937 0.09258 0.09803 0.10190 0.11720 0.12731 0.13567 0.13707 0.14538 0.14591 0.16074 0.17157 0.17872 0.17972 0.18996 0.19602 0.21120 0.22071 0.22513 0.23004 0.25570 0.26291 0.26659 0.27655 0.28329 0.29463 0.30204 0.31958 0.33999 0.34660 0.35954 0.36594 0.37148 0.37757 0.38448 0.40323 0.40870 0.41642 0.42270 0.43664 0.44681 0.46616 0.47337 0.49063 0.50874 0.53963 0.54462 0.56172 0.58900 0.61393 0.62015 0.62963 0.63935 0.65817 0.66790 0.69001 0.73207 0.77109 0.79015 0.83525 0.86881 0.88823 0.90581 0.91952 0.93434 0.93991 0.96352 0.96870 0.99941 1.04283 1.05016 1.07977 1.10012 1.12347 1.12832 1.14103 1.14524 1.17175 1.20650 1.23100 1.25128 1.30261 1.33376 1.38112 1.50498 1.67315 1.77628 22.31773 22.50564 22.56047 22.56913 22.61565 22.63937 22.65237 22.67985 22.68835 22.78351 41.50153 41.55145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.490192 -0.449086 0.117059 -0.079295 0.407702 -0.754342 -0.736508 -0.401910 -0.400712 -0.244475 -0.219888 -0.242929 0.211359 0.224007 0.240208 0.240618 0.231200 0.228284 0.244023 0.225664 0.288442 0.350014 0.335290 0.224288 0.224317 0.226861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.140178 -0.113795 0.117059 0.132064 0.407702 -0.049509 -0.033001 -0.176246 -0.112270 -0.020187 0.004429 -0.016067 0.00000 5.79834048e-02 -1.90771781e-02 -1.36763848e-02 1.41020116e+02 9.49206700e+00 8.33686185e+01 -3.06181642e+00 1.03882167e+01 1.05531549e+02 -139.4688 -8.0678 -0.0008 -0.0007 -0.0005 4.0693 17.4146 50.7564 75.8490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -139.4598 50.6230 75.7764 99.6667 199.4575 216.9024 234.5361 252.0514 270.1540 304.0250 321.2480 353.7322 405.3594 409.8330 439.7715 466.6115 505.1043 564.4075 616.8269 629.1718 701.3065 708.8209 770.1412 817.5924 858.4403 868.5806 897.8003 927.6291 981.1306 989.7510 994.4349 1001.2958 1020.2537 1036.3816 1045.7700 1065.6821 1091.2191 1116.4374 1147.7255 1171.1446 1184.8936 1192.4165 1254.2492 1311.0365 1316.1367 1334.5062 1364.9801 1379.6588 1384.7595 1386.0919 1433.5748 1460.0572 1465.3664 1473.5818 1476.1539 1484.3747 1590.4897 1613.4987 2985.1457 2986.7983 3038.5746 3083.2506 3085.0773 3094.6123 3097.9384 3116.4943 3126.8809 3140.5054 3158.8723 3180.2144 3540.3584 3570.9703 1.1177 3.8460 3.3010 3.9481 3.9138 1.9265 1.1513 1.3881 3.2104 3.5160 5.0081 2.9733 2.8713 3.4695 1.9613 1.3795 2.9951 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