Gaussian 09 GINC-KIMIK2023 CBGUSER 000070273 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4251.inp" -scrdir="/scratch/" chk=000070273.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 3 8 8 4 5 10 6 11 12 7 13 14 7 15 16 17 18 9 19 20 21 1.4132 1.3672 1.2236 1.5197 1.5203 1.0981 1.5233 1.0945 1.0973 1.524 1.0974 1.0936 1.5308 1.0962 1.0946 1.0947 1.0961 1.4987 1.0928 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 1 1 2 8 8 8 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 2 9 9 19 20 21 20 21 21 115.7841 111.0477 111.8375 110.1171 102.6195 109.7385 111.2705 103.9656 112.2427 110.6683 112.4731 110.6194 106.9377 104.1367 110.7886 113.7129 110.4771 110.7031 107.0617 106.0034 110.3631 111.4174 109.7312 111.8851 107.4634 106.0736 111.2636 110.5359 111.7733 109.7606 107.4623 126.0798 109.8708 124.0494 109.8007 109.8135 109.3671 110.6561 108.5792 108.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 1 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 5 10 2 9 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 19 20 21 19 20 21 177.2395 63.2607 -61.0022 0.0039 179.9755 -159.7501 78.4292 -40.956 -40.1075 -161.9282 78.6865 78.2708 -43.55 -162.9352 158.5908 39.8075 -80.8246 39.4994 -79.2838 160.0841 -77.7938 163.4229 42.7909 25.4056 -93.3507 147.346 147.0731 28.3169 -90.9864 -93.422 147.8217 28.5184 -23.8067 -145.5662 95.1178 95.1891 -26.5704 -145.8864 -146.3902 91.8503 -27.4657 -0.9849 120.4479 -120.4188 118.188 -120.3792 -1.2459 -122.6258 -1.193 117.9403 60.8638 -61.0224 179.9093 -119.164 118.9499 -0.1184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2986 LenP2D= 10763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.25D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00496 0.00700 0.00792 0.02157 0.02239 0.02290 0.04204 0.04247 0.04374 0.04726 0.04935 0.05157 0.05317 0.05674 0.05770 0.06174 0.06781 0.06989 0.07096 0.07311 0.07428 0.07482 0.07669 0.08927 0.09545 0.11335 0.13563 0.15990 0.16218 0.16518 0.20393 0.20708 0.22111 0.24976 0.25467 0.27795 0.27963 0.29340 0.30172 0.30976 0.32418 0.33929 0.33976 0.34008 0.34113 0.34146 0.34274 0.34282 0.34299 0.34475 0.34521 0.34551 0.35098 0.42926 0.52093 0.92387 RFO step: Lambda=-4.72378817D-07. 1 2 3 0.00235234 0.00000480 0.00000000 0.00000410 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.82384 2.64386 2.36635 2.90530 2.91747 2.09000 2.94028 2.08477 2.09005 2.94293 2.09142 2.08273 2.97323 2.08834 2.08580 2.08602 2.08778 2.86204 2.08595 2.08565 2.07761 2.03811 1.89921 1.96404 1.88325 1.82101 1.96364 1.93350 1.80781 1.96974 1.89056 1.97572 1.93716 1.88161 1.81048 1.88799 1.96396 1.93171 1.97930 1.88837 1.85016 1.92789 1.94150 1.92407 1.95592 1.86538 1.85114 1.93978 1.93086 1.95329 1.92449 1.86543 2.15400 1.92471 2.20447 1.92159 1.92320 1.91471 1.87221 1.91526 1.91648 -2.81804 1.45585 -0.68263 0.00176 3.14082 -2.79010 1.34991 -0.73207 -0.69001 -2.83319 1.36803 1.40706 -0.73612 -2.81809 2.72897 0.67698 -1.40816 0.67290 -1.37909 2.81896 -1.44429 2.78690 0.70177 0.43652 -1.64772 2.56687 2.57574 0.49150 -1.57709 -1.58881 2.61012 0.54154 -0.39092 -2.51769 1.69602 1.63039 -0.49637 -2.56585 -2.52685 1.62957 -0.43990 -0.02715 2.09096 -2.11826 2.05961 -2.10547 -0.03150 -2.14826 -0.03015 2.04381 1.04268 -1.01898 -3.13101 -2.10153 2.11999 0.00796 -0.00039 -0.00002 0.00028 0.00006 0.00006 0.00004 0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00103 -0.00030 0.00011 0.00026 0.00023 0.00016 0.00000 0.00012 0.00003 0.00000 0.00015 0.00009 0.00005 0.00006 0.00011 0.00008 0.00004 0.00025 -0.00003 -0.00004 0.00017 0.00053 0.00012 0.00006 0.00025 -0.00006 -0.00030 -0.00009 0.00005 -0.00024 -0.00001 -0.00003 0.00018 0.00005 0.00015 -0.00009 -0.00013 0.00005 0.00019 -0.00017 0.00000 -0.00018 0.00003 0.00010 -0.00001 0.00006 0.00007 -0.00010 -0.00005 -0.00009 0.00007 0.00009 -0.00004 -0.00008 0.00013 -0.00023 -0.00017 -0.00006 0.00023 0.00010 0.00014 0.00330 0.00327 0.00317 0.00155 0.00123 0.00002 0.00016 0.00025 0.00012 0.00025 0.00035 -0.00019 -0.00005 0.00004 -0.00033 -0.00043 -0.00008 -0.00047 -0.00057 -0.00022 -0.00003 -0.00013 0.00023 0.00032 0.00030 0.00032 0.00004 0.00002 0.00004 0.00021 0.00019 0.00022 0.00059 0.00071 0.00069 0.00059 0.00071 0.00069 0.00055 0.00067 0.00064 -0.00057 -0.00070 -0.00059 -0.00073 -0.00086 -0.00076 -0.00060 -0.00073 -0.00063 0.00046 0.00042 0.00039 0.00012 0.00009 0.00006 -0.00053 0.00013 0.00021 0.00008 0.00009 -0.00002 0.00006 -0.00008 0.00001 0.00012 -0.00003 -0.00001 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 -0.00013 0.00006 0.00007 -0.00020 0.00008 0.00039 -0.00005 0.00040 -0.00020 -0.00009 -0.00047 -0.00016 -0.00015 -0.00018 0.00015 0.00014 0.00017 0.00002 -0.00004 -0.00030 0.00012 0.00005 0.00014 -0.00003 0.00019 0.00021 -0.00019 -0.00019 0.00000 -0.00007 0.00003 0.00032 -0.00016 -0.00007 -0.00004 -0.00013 0.00006 0.00007 -0.00009 0.00001 0.00000 -0.00022 0.00017 0.00013 0.00101 0.00104 0.00138 -0.00146 -0.00134 -0.00068 -0.00067 -0.00068 -0.00065 -0.00064 -0.00065 -0.00139 -0.00138 -0.00138 0.00058 0.00045 0.00048 0.00026 0.00012 0.00016 0.00073 0.00060 0.00063 0.00084 0.00098 0.00071 0.00063 0.00077 0.00051 0.00107 0.00121 0.00095 0.00025 0.00047 0.00030 0.00027 0.00049 0.00032 0.00057 0.00079 0.00062 -0.00068 -0.00078 -0.00098 -0.00057 -0.00067 -0.00087 -0.00081 -0.00091 -0.00111 0.00065 0.00096 0.00080 0.00077 0.00109 0.00093 -0.00156 -0.00017 0.00032 0.00035 0.00032 0.00014 0.00007 0.00004 0.00004 0.00011 0.00011 0.00007 0.00003 0.00004 0.00005 0.00005 0.00003 0.00013 0.00003 0.00003 -0.00004 0.00061 0.00051 0.00001 0.00065 -0.00026 -0.00039 -0.00056 -0.00011 -0.00039 -0.00019 0.00012 0.00032 0.00022 0.00018 -0.00013 -0.00043 0.00018 0.00023 -0.00003 -0.00003 0.00001 0.00025 -0.00009 -0.00020 0.00006 0.00000 -0.00007 0.00027 -0.00025 0.00000 0.00005 -0.00017 -0.00002 0.00020 -0.00032 -0.00016 -0.00006 0.00001 0.00027 0.00027 0.00432 0.00431 0.00455 0.00009 -0.00011 -0.00066 -0.00052 -0.00042 -0.00053 -0.00039 -0.00030 -0.00157 -0.00143 -0.00134 0.00025 0.00002 0.00041 -0.00021 -0.00044 -0.00006 0.00070 0.00047 0.00086 0.00116 0.00127 0.00104 0.00067 0.00079 0.00055 0.00129 0.00140 0.00117 0.00084 0.00118 0.00098 0.00086 0.00120 0.00101 0.00112 0.00146 0.00126 -0.00125 -0.00147 -0.00157 -0.00130 -0.00153 -0.00163 -0.00141 -0.00164 -0.00174 0.00110 0.00138 0.00119 0.00090 0.00118 0.00098 2.82229 2.64368 2.36668 2.90565 2.91779 2.09013 2.94035 2.08481 2.09009 2.94304 2.09153 2.08281 2.97327 2.08838 2.08585 2.08607 2.08781 2.86217 2.08598 2.08568 2.07758 2.03872 1.89972 1.96405 1.88390 1.82075 1.96326 1.93294 1.80770 1.96935 1.89038 1.97584 1.93748 1.88183 1.81065 1.88786 1.96353 1.93189 1.97953 1.88834 1.85014 1.92790 1.94175 1.92398 1.95572 1.86544 1.85114 1.93972 1.93114 1.95304 1.92449 1.86548 2.15383 1.92469 2.20466 1.92127 1.92304 1.91465 1.87222 1.91553 1.91675 -2.81373 1.46016 -0.67808 0.00184 3.14071 -2.79076 1.34939 -0.73249 -0.69054 -2.83358 1.36773 1.40549 -0.73755 -2.81943 2.72922 0.67700 -1.40775 0.67269 -1.37953 2.81890 -1.44359 2.78737 0.70263 0.43768 -1.64645 2.56791 2.57642 0.49229 -1.57654 -1.58753 2.61153 0.54270 -0.39009 -2.51651 1.69700 1.63126 -0.49517 -2.56484 -2.52573 1.63103 -0.43864 -0.02839 2.08949 -2.11983 2.05830 -2.10700 -0.03313 -2.14968 -0.03179 2.04207 1.04378 -1.01760 -3.12982 -2.10064 2.12116 0.00894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000048 0.009657 0.002353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.151265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 3 8 8 4 5 10 6 11 12 7 13 14 7 15 16 17 18 9 19 20 21 1.4943 1.3991 1.2522 1.5374 1.5439 1.106 1.5559 1.1032 1.106 1.5573 1.1067 1.1021 1.5734 1.1051 1.1038 1.1039 1.1048 1.5145 1.1038 1.1037 1.0994 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 1 1 2 8 8 8 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 2 9 9 19 20 21 20 21 21 116.775 108.8167 112.5315 107.9023 104.3364 112.5085 110.7814 103.5796 112.8578 108.3213 113.2002 110.991 107.8081 103.7327 108.174 112.5266 110.6791 113.4053 108.1955 106.0066 110.4599 111.2399 110.241 112.0659 106.8786 106.0625 111.1414 110.6303 111.9154 110.2652 106.8813 123.4152 110.278 126.3066 110.0991 110.1913 109.7048 107.2695 109.7364 109.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 2 2 1 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 5 10 2 9 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 19 20 21 19 20 -161.4619 83.4141 -39.1119 0.1008 179.9557 -159.8609 77.3439 -41.9443 -39.5345 -162.3296 78.3822 80.6186 -42.1766 -161.4648 156.3582 38.7879 -80.6816 38.5543 -79.016 161.5145 -82.7518 159.6779 40.2084 25.0109 -94.4076 147.071 147.5792 28.1607 -90.3607 -91.0324 149.5491 31.0277 -22.3982 -144.253 97.1749 93.4147 -28.4402 -147.0123 -144.7777 93.3674 -25.2046 -1.5553 119.8034 -121.3671 118.0067 -120.6346 -1.8051 -123.0864 -1.7276 117.1018 59.7412 -58.3833 -179.3939 -120.409 121.4664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 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-0.13207 -0.24470 0.12004 0.06806 -0.24273 -0.00254 -0.20781 0.54656 0.26818 -0.12661 -0.07013 -0.00125 0.00069 -0.13649 0.17800 -0.23812 0.65619 -0.18676 -0.46600 0.33493 -0.03193 -0.51012 -0.60017 -1.15945 0.51870 -0.25654 -0.90692 -0.11731 0.21781 0.17134 -0.05918 -0.19667 -0.10289 2.13725 0.24923 -0.20279 0.15650 0.21600 0.46535 0.53328 -0.01522 -0.15055 -0.08245 -0.30225 0.05094 -0.06674 -0.00591 -0.00038 -0.05710 -0.12221 0.00406 -0.00602 -0.03659 -0.01661 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85934 0.94755 0.87432 1.01168 1.20889 1.24575 0.12878 0.36988 0.43908 1.13248 0.85921 0.97385 0.84510 1.31481 1.06060 1.02558 0.43278 0.23137 0.35486 1.17436 0.81407 0.74942 0.50263 0.75176 0.89548 0.94138 -0.03222 0.05868 0.14075 1.17424 0.81416 0.72610 0.62033 0.85724 0.90090 0.93303 0.07534 0.14621 0.24556 1.17422 0.81422 0.72570 0.60344 0.87963 0.91212 0.90455 0.08521 0.19192 0.17097 1.17424 0.81428 0.72550 0.58871 0.89471 0.86114 0.92732 0.13686 0.07702 0.24133 1.17424 0.81424 0.72384 0.60596 0.87155 0.88518 0.92699 0.09821 0.12089 0.24000 1.17457 0.81401 0.81158 0.19548 0.87037 0.84292 0.75831 0.04240 0.07771 0.13330 1.17413 0.81428 0.72781 0.70574 0.89062 0.94057 0.93376 0.16764 0.21065 0.20907 0.51972 0.24462 0.51961 0.25020 0.51549 0.26486 0.51586 0.27018 0.51586 0.21281 0.52032 0.25440 0.51997 0.25821 0.51986 0.26124 0.52040 0.25114 0.50823 0.24773 0.50822 0.24684 0.50864 0.24889 0.9191 -1.4640 0.6281 1.8392 -50.7986 -58.8028 -52.9434 4.1692 -2.2138 1.8929 3.3830 -4.6212 1.2382 4.1692 -2.2138 1.8929 -25.0530 -0.9810 -2.3724 4.0606 -10.2873 4.8936 -1.1998 -1.0252 -0.3557 -4.0498 -1391.1744 -337.3123 -121.0521 8.2788 4.4181 -3.0766 1.1390 4.9578 -2.1057 -307.6471 -253.4859 -75.4729 5.4430 0.4194 -0.3232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335605 0.000000 1.494314 2.776909 0.000000 2.465491 4.243575 1.537420 0.000000 2.526761 3.333643 1.543858 2.433643 0.000000 3.740587 5.120779 2.430619 1.555931 2.501333 0.000000 3.768333 4.676250 2.439324 2.499300 1.557331 1.573368 0.000000 1.399070 1.252220 2.464549 3.740525 3.250029 4.888303 4.661595 0.000000 2.391636 2.471381 3.786002 4.823881 4.545560 6.128167 5.991197 1.514526 0.000000 2.114762 2.477666 1.105979 2.211044 2.195068 2.870284 2.877594 2.588788 4.032771 0.000000 2.897657 4.578442 2.213238 1.103212 3.417995 2.233927 3.432513 4.069507 5.056798 2.499377 0.000000 2.548892 4.693978 2.157761 1.106006 2.801458 2.208410 3.017069 3.943694 4.762310 3.083764 1.785119 0.000000 2.609207 3.774530 2.161991 2.807006 1.106730 3.037361 2.206221 3.413489 4.435439 3.069068 3.863586 2.728310 0.000000 2.988560 2.959220 2.214037 3.411586 1.102135 3.422676 2.236871 3.240178 4.581211 2.461767 4.291912 3.857414 1.789224 0.000000 4.364305 5.454072 2.974550 2.200966 3.235393 1.105101 2.213556 5.387009 6.702234 3.020053 2.428644 3.074060 3.975692 3.967947 0.000000 4.491430 6.100949 3.352627 2.209870 3.287622 1.103760 2.235750 5.745286 6.868000 3.927668 2.795306 2.415754 3.541878 4.270819 1.774215 0.000000 4.506162 5.515901 3.347699 3.261532 2.209948 2.233942 1.103872 5.431479 6.658973 3.928532 4.254547 3.485122 2.400504 2.816581 2.968508 2.400227 0.000000 4.423785 4.855489 3.009319 3.257805 2.204156 2.213647 1.104806 5.107931 6.542457 3.059735 4.013009 3.974855 3.066055 2.425902 2.338594 2.950701 1.774100 0.000000 2.661618 3.177525 4.080404 5.017786 4.582904 6.275318 6.054016 2.158994 1.103839 4.571895 5.406836 4.738985 4.207293 4.681403 6.997596 6.893708 6.559499 6.725361 0.000000 2.652555 3.183693 4.073777 4.839618 5.097965 6.284678 6.417520 2.160043 1.103680 4.303426 4.856906 4.730942 5.017007 5.304220 6.805410 6.969844 7.130412 7.013514 1.777612 0.000000 3.335799 2.626810 4.603496 5.772473 5.272871 7.010968 6.756107 2.150670 1.099424 4.671847 5.983259 5.801707 5.231704 5.106249 7.519261 7.815563 7.444524 7.192709 1.801898 1.802542 0.000000 3.8891238 0.8633121 0.7819547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2970 LenP2D= 10649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.580150257848 -423.668771332811 -0.088621074963 -423.735709590272 -0.066938257461 -423.280608300968 0.455101289304 -423.799766848122 -0.519158547154 -423.835991040604 -0.036224192482 -423.843902036997 -0.007910996393 -423.844052762377 -0.000150725380 -423.844061098632 -0.000008336256 -423.844100206305 -0.000039107673 -423.844100244818 -0.000000038512 -423.844100255784 -0.000000010966 -423.844100275661 -0.000000019878 -423.844100281429 -0.000000005768 -423.844100281514 -0.000000000084 -423.844100281518 -0.000000000005 -423.844100282 16 4.225188513898e+02 -1.937414680317e+03 6.172507856420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22522919. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61589699e-01 -5.75991434e-01 2.47111177e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017211558 -0.023281993 0.006635710 0.007737427 0.038401598 -0.019686162 0.028006253 0.008708035 -0.001676322 -0.001889908 -0.016610194 -0.002676178 0.001431483 0.021328061 0.000659795 0.013370343 -0.006449227 -0.004228746 0.008329224 0.011271797 0.003244759 -0.027700436 -0.024798950 0.014245005 -0.007373641 0.003511210 0.000277403 -0.001887454 0.004342876 -0.006037505 -0.000165359 -0.005563824 -0.003769839 -0.004244307 -0.000622156 0.005317729 -0.003394647 -0.005089189 0.004892420 -0.005053071 0.002183537 -0.001170638 0.004150730 -0.001645620 -0.004609151 0.004862946 -0.003170530 0.002005702 0.003250224 0.003693046 0.003861959 0.001761195 0.005306264 -0.002607703 0.000021974 -0.006360752 0.005464145 -0.000893111 -0.008211537 0.000526222 -0.003108305 0.003057549 -0.000668603 0.038401598 0.010591060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.856612523809 -423.856829971780 -0.000217447971 -423.856830166991 -0.000000195211 -423.856830908694 -0.000000741702 -423.856896010399 -0.000065101706 -423.856895068196 0.000000942203 -423.856896229841 -0.000001161644 -423.856896229371 0.000000000470 -423.856896240774 -0.000000011404 -423.856896241442 -0.000000000668 -423.856896241455 -0.000000000013 -423.856896241453 0.000000000001 -423.856896241 12 4.217811572251e+02 -1.911349474114e+03 6.047506838101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22520837. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797172 -18.754848 -10.025184 -9.952730 -9.904960 -9.895870 -9.895093 -9.894811 -9.892204 -0.999418 -0.923376 -0.760783 -0.687775 -0.644227 -0.636252 -0.539529 -0.511377 -0.495367 -0.442641 -0.428257 -0.411704 -0.408325 -0.385969 -0.371619 -0.364715 -0.348486 -0.331487 -0.316219 -0.305001 -0.300397 -0.295356 -0.280053 -0.276561 -0.245899 -0.221171 -0.040335 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85927 0.95140 0.89949 0.97833 1.20993 1.22563 0.15493 0.41418 0.44043 1.13254 0.85916 0.97589 0.85839 1.31384 1.03580 1.02621 0.44584 0.28059 0.32461 1.17451 0.81404 0.74975 0.54180 0.72181 0.88036 0.92597 -0.02073 0.04544 0.14599 1.17429 0.81421 0.72547 0.63378 0.84449 0.88962 0.93090 0.07165 0.14691 0.24099 1.17430 0.81423 0.72651 0.62443 0.86071 0.90053 0.90197 0.09003 0.18236 0.17419 1.17432 0.81430 0.72405 0.61749 0.88103 0.84690 0.91944 0.13910 0.09062 0.22021 1.17432 0.81428 0.72354 0.62608 0.85744 0.87100 0.91883 0.10430 0.12866 0.21318 1.17469 0.81405 0.81334 0.22196 0.84927 0.80289 0.77108 0.05171 0.09359 0.12297 1.17417 0.81432 0.72679 0.71564 0.88586 0.93093 0.92762 0.16902 0.20662 0.20614 0.51366 0.24535 0.51498 0.25692 0.51151 0.27283 0.51143 0.28056 0.51368 0.23608 0.51600 0.26235 0.51565 0.27149 0.51551 0.27220 0.51593 0.25954 0.50346 0.25062 0.50350 0.24970 0.50563 0.25026 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 C C C C C C C H H H H H H H H H H H H -0.266014 -0.252861 0.021054 -0.472311 -0.449266 -0.427467 -0.431632 0.284450 -0.757114 0.240987 0.228097 0.215665 0.208008 0.250241 0.221647 0.212860 0.212291 0.224530 0.245921 0.246804 0.244110 0.00000 4.34001710e-01 -5.25199912e-01 4.45041160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1031 -1.3349 1.1312 2.0684 -50.0256 -57.0439 -54.9132 4.5097 -3.8005 2.6619 3.9686 -3.0496 -0.9190 4.5097 -3.8005 2.6619 -23.7616 0.1414 3.0867 2.2900 -11.7539 10.5887 2.8087 -1.8539 1.1088 -5.5817 -1481.2683 -319.2964 -149.7506 -3.3178 -22.8674 -20.7809 3.5540 -16.6946 3.1761 -319.1389 -283.6363 -80.8157 8.3210 -7.4417 -4.5812 0 -423.8568962 4.426E-9 1.091E-4 2.9505626,-2.2673111,-0.6832515,3.3528491,-2.8256091,1.97904 C01 [X(C7H12O2)] 0.4340017 -0.5251999 0.4450412 @ 0.000330106 0.000162837 -0.000156268 0.000044481 0.000218146 -0.000177526 -0.000523402 -0.000209134 0.000158497 0.000102435 -0.000076665 -0.000003776 0.000084350 0.000081043 0.000025195 0.000001536 -0.000021353 -0.000014972 0.000003098 0.000019066 -0.000017427 -0.000045275 -0.000240578 0.000211492 -0.000085457 0.000025484 -0.000026309 0.000053683 0.000053382 -0.000030216 -0.000029184 0.000019110 -0.000012281 -0.000026165 0.000028507 0.000018692 -0.000007765 -0.000016958 0.000027263 -0.000039347 -0.000027601 -0.000025045 -0.000004581 0.000021019 -0.000009431 0.000020864 0.000023586 0.000009552 0.000007693 -0.000020140 0.000017049 0.000019392 0.000000835 -0.000003705 0.000036122 -0.000012413 0.000008183 0.000029543 -0.000024055 0.000012975 0.000027873 -0.000004120 -0.000011942 116.0737 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000070273 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27091.inp" -scrdir="/scratch/" chk=000070273-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 000070273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000096 0.163324 0.037769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.577870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.9607348886 114 264 114 35 35 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 0 116.0737 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335605 0.000000 1.494314 2.776909 0.000000 2.465491 4.243575 1.537421 0.000000 2.526762 3.333643 1.543858 2.433643 0.000000 3.740587 5.120778 2.430619 1.555932 2.501332 0.000000 3.768333 4.676251 2.439324 2.499300 1.557330 1.573368 0.000000 1.399070 1.252220 2.464548 3.740524 3.250029 4.888302 4.661595 0.000000 2.391636 2.471380 3.786002 4.823881 4.545561 6.128167 5.991198 1.514525 0.000000 2.114762 2.477666 1.105979 2.211044 2.195068 2.870284 2.877594 2.588788 4.032771 0.000000 2.897656 4.578442 2.213238 1.103212 3.417995 2.233927 3.432513 4.069506 5.056798 2.499377 0.000000 2.548891 4.693977 2.157761 1.106005 2.801457 2.208410 3.017069 3.943693 4.762310 3.083764 1.785118 0.000000 2.609207 3.774530 2.161990 2.807006 1.106730 3.037361 2.206221 3.413489 4.435438 3.069068 3.863586 2.728310 0.000000 2.988560 2.959220 2.214037 3.411586 1.102135 3.422676 2.236871 3.240178 4.581210 2.461767 4.291912 3.857414 1.789224 0.000000 4.364305 5.454073 2.974551 2.200966 3.235393 1.105101 2.213557 5.387009 6.702235 3.020053 2.428644 3.074060 3.975692 3.967948 0.000000 4.491430 6.100949 3.352628 2.209871 3.287622 1.103761 2.235751 5.745287 6.868001 3.927668 2.795306 2.415754 3.541878 4.270820 1.774215 0.000000 4.506163 5.515902 3.347699 3.261533 2.209948 2.233942 1.103873 5.431479 6.658974 3.928532 4.254547 3.485122 2.400504 2.816582 2.968508 2.400227 0.000000 4.423786 4.855490 3.009319 3.257806 2.204155 2.213647 1.104806 5.107931 6.542457 3.059734 4.013009 3.974855 3.066055 2.425902 2.338594 2.950702 1.774100 0.000000 2.661618 3.177525 4.080403 5.017785 4.582904 6.275318 6.054016 2.158994 1.103840 4.571895 5.406835 4.738984 4.207292 4.681403 6.997596 6.893709 6.559499 6.725361 0.000000 2.652554 3.183693 4.073776 4.839618 5.097965 6.284678 6.417520 2.160043 1.103681 4.303426 4.856906 4.730941 5.017006 5.304220 6.805410 6.969845 7.130412 7.013513 1.777613 0.000000 3.335799 2.626809 4.603496 5.772473 5.272871 7.010968 6.756107 2.150670 1.099424 4.671847 5.983259 5.801707 5.231704 5.106249 7.519261 7.815563 7.444524 7.192708 1.801898 1.802542 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.8891239 0.8633121 0.7819547 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2970 LenP2D= 10649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.608629137842 -423.687187277796 -0.078558139955 -423.722986434440 -0.035799156643 -423.397738873490 0.325247560949 -423.831875887362 -0.434137013872 -423.855629304575 -0.023753417213 -423.856799915044 -0.001170610469 -423.856835958096 -0.000036043051 -423.856841175284 -0.000005217189 -423.856871808294 -0.000030633010 -423.856871940369 -0.000000132075 -423.856871950268 -0.000000009899 -423.856871970494 -0.000000020226 -423.856871970793 -0.000000000299 -423.856871970893 -0.000000000100 -423.856871970904 -0.000000000011 -423.856871970906 -0.000000000003 -423.856871971 17 4.217812423300e+02 -1.911349639045e+03 6.047507898556e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22521029. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22519220. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 7.93D+01 3.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 3.13D+01 1.32D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 7.27D-02 3.39D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 1.57D-05 5.22D-04. 30 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 7.54D-10 4.74D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 2.52D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.183 -0.637 74.319 -1.014 -2.712 64.845 130.267 -6.620 131.035 2.051 -18.513 112.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.799S Fri Jun 9 07:16:54 2017 -18.79717 -18.75485 -10.02518 -9.95273 -9.90496 -9.89586 -9.89509 -9.89481 -9.89220 -0.99942 -0.92337 -0.76078 -0.68777 -0.64423 -0.63625 -0.53953 -0.51138 -0.49536 -0.44264 -0.42825 -0.41170 -0.40832 -0.38597 -0.37162 -0.36471 -0.34848 -0.33149 -0.31622 -0.30500 -0.30040 -0.29536 -0.28005 -0.27656 -0.24590 -0.22117 -0.04033 0.05025 0.08466 0.09885 0.10249 0.10719 0.12541 0.13385 0.13859 0.14089 0.15776 0.16647 0.17325 0.17824 0.18668 0.19504 0.19733 0.21981 0.24288 0.25016 0.26095 0.26282 0.26630 0.26702 0.28370 0.29102 0.29589 0.30816 0.32088 0.36168 0.36498 0.38102 0.38362 0.40189 0.41699 0.43598 0.44639 0.46975 0.47883 0.50528 0.52893 0.58031 0.62619 0.63978 0.67651 0.72309 0.79250 0.84465 0.85528 0.86721 0.91028 0.91754 0.94314 0.96950 1.00461 1.01926 1.03785 1.06127 1.08568 1.09836 1.11248 1.11990 1.15878 1.18614 1.26676 1.29514 1.32740 1.48146 1.64899 1.74031 22.37269 22.45944 22.58400 22.60860 22.61209 22.65039 22.68169 41.52163 41.53156 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 C C C C C C C H H H H H H H H H H H H -0.266064 -0.252901 0.021156 -0.472419 -0.449366 -0.427409 -0.431583 0.284598 -0.757152 0.240955 0.228103 0.215685 0.208036 0.250245 0.221627 0.212843 0.212277 0.224512 0.245926 0.246811 0.244117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.266064 -0.252901 0.262111 -0.028630 0.008916 0.007061 0.005206 0.284598 -0.020297 0.00000 4.18216012e-01 -5.67980290e-01 4.05794055e-01 9.81832141e+01 -6.37470709e-01 7.43191586e+01 -1.01389565e+00 -2.71199289e+00 6.48452791e+01 -55.8711 -13.2920 -4.5088 0.0004 0.0004 0.0006 16.3514 27.8242 46.4245 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 -55.4093 27.4325 46.3840 90.7824 110.1120 207.5503 308.4343 339.1956 448.4926 520.8424 569.2836 619.2847 637.8853 761.0982 808.5658 840.4651 868.2552 896.7159 955.5021 965.0408 972.0203 985.8764 1010.6005 1040.8969 1065.5764 1119.1286 1165.4787 1171.2759 1206.0075 1218.8987 1229.2555 1270.1463 1277.3469 1291.7954 1296.9085 1317.9912 1345.2781 1381.7070 1453.2211 1455.5712 1466.9689 1475.4891 1478.1476 1494.6656 1647.8598 3001.0346 3005.1471 3007.4459 3007.7055 3019.3316 3027.1310 3052.4516 3073.2680 3082.5232 3095.6413 3095.8660 3142.3446 1.6143 1.1057 4.7502 2.6013 3.1346 3.1531 3.8823 4.1436 2.2115 3.6429 3.1032 2.8850 4.3360 1.2079 1.4775 4.9693 4.4704 2.5331 1.6436 1.5692 1.4856 1.9365 3.1642 1.6653 2.7130 2.7574 1.4952 1.3003 2.9627 1.5940 1.1910 1.3186 1.2090 1.2883 1.3116 1.5032 1.4437 1.2567 1.0633 1.0474 1.0800 1.0870 1.0835 1.0979 9.2954 1.0590 1.0653 1.0388 1.0605 1.0685 1.0810 1.1009 1.1022 1.1026 1.1028 1.0984 1.1010 0.0029 0.0005 0.0060 0.0126 0.0224 0.0800 0.2176 0.2809 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