Gaussian 09 GINC-KIMIK2028 CBGUSER 000243603 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.06059999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15209.inp" -scrdir="/scratch/" chk=000243603.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 000243603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 7 9 8 10 11 19 12 20 11 12 8 11 13 12 14 10 15 16 17 18 1.4202 1.4546 1.4202 1.4546 1.3759 0.996 1.3759 0.996 1.2024 1.2024 1.5474 1.532 1.1236 1.532 1.1236 1.5245 1.1054 1.108 1.1054 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 12 1 1 1 8 8 11 2 2 2 7 7 12 1 1 1 10 10 15 2 2 2 9 9 17 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 10 19 20 8 11 13 11 13 13 7 12 14 12 14 14 10 15 16 15 16 16 9 17 18 17 18 18 5 7 7 6 8 8 114.2973 114.2972 113.0391 113.0391 111.6058 110.5116 102.772 110.0993 111.8749 109.7772 111.6058 110.5116 102.772 110.0993 111.875 109.7772 109.7621 101.4985 108.2989 113.2954 112.9935 110.2818 109.762 101.4985 108.2989 113.2954 112.9936 110.2818 120.7592 108.1333 131.106 120.7592 108.1334 131.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 10 10 10 8 8 8 19 19 20 20 1 1 1 11 11 11 13 13 13 1 1 8 8 13 13 2 2 7 7 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 9 9 9 8 8 8 10 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 8 11 13 10 15 16 7 12 14 9 17 18 5 7 6 8 2 12 14 2 12 14 2 12 14 3 5 3 5 3 5 4 6 4 6 4 6 2 17 18 2 17 18 2 17 18 52.1251 -70.7496 172.1702 -56.0689 -176.1955 67.7102 52.1255 -70.7492 172.1706 -56.0692 -176.1958 67.7098 -0.1458 179.451 -0.1481 179.4536 -48.7538 74.3559 -163.2879 74.356 -162.5343 -40.1782 -163.2879 -40.1782 82.1779 -164.1747 15.3655 72.0773 -108.3825 -51.509 128.0312 -164.1777 15.3681 72.0744 -108.3799 -51.5119 128.0338 55.4483 168.1113 -65.5406 168.1113 -79.2256 47.1224 -65.5406 47.1224 173.4705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3733 LenP2D= 13305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.29D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00343 0.00726 0.00739 0.01364 0.01751 0.01978 0.02011 0.04039 0.04251 0.04412 0.05085 0.05301 0.05308 0.05629 0.06307 0.06911 0.07400 0.08062 0.09391 0.11374 0.11948 0.12023 0.13835 0.15616 0.15771 0.16000 0.18857 0.19884 0.22006 0.23846 0.24531 0.24994 0.25000 0.27084 0.29241 0.29343 0.29478 0.31200 0.31525 0.32809 0.32954 0.33092 0.33184 0.35905 0.36407 0.41371 0.43845 0.48403 0.48407 0.49860 0.50227 0.93058 1.03618 RFO step: Lambda=-8.42756726D-07. 1 2 0.00099284 0.00000079 0.00000154 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.74839 2.81587 2.74839 2.81588 2.64931 1.88080 2.64931 1.88080 2.35240 2.35240 2.95478 2.90947 2.08566 2.90947 2.08566 2.89253 2.08227 2.08766 2.08227 2.08766 1.96021 1.96021 1.91575 1.91575 1.93708 1.96060 1.84760 1.93814 1.90113 1.87512 1.93708 1.96060 1.84760 1.93814 1.90113 1.87512 1.92087 1.82506 1.90395 1.94343 1.94920 1.91709 1.92087 1.82506 1.90395 1.94343 1.94920 1.91709 2.14365 1.91035 2.22883 2.14365 1.91035 2.22883 0.95769 -1.22380 3.01792 -0.99837 -3.08739 1.14586 0.95769 -1.22381 3.01792 -0.99837 -3.08738 1.14586 -0.00102 3.11399 -0.00094 3.11390 -0.93245 1.26164 -2.95991 1.26164 -2.82746 -0.76582 -2.95991 -0.76583 1.29581 -3.08973 0.02363 1.01255 -2.15728 -1.06478 2.04858 -3.08963 0.02355 1.01265 -2.15735 -1.06468 2.04850 0.98794 3.00347 -1.12946 3.00347 -1.26418 0.88607 -1.12946 0.88607 3.03632 0.00030 -0.00010 0.00030 -0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00025 0.00004 -0.00005 0.00004 -0.00005 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00006 0.00002 0.00007 0.00001 -0.00003 -0.00002 -0.00006 0.00002 0.00007 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00002 0.00015 -0.00006 -0.00009 0.00015 -0.00006 -0.00009 0.00003 -0.00001 0.00005 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00020 0.00009 -0.00020 -0.00004 -0.00007 -0.00004 -0.00007 -0.00022 -0.00022 -0.00037 0.00005 0.00000 0.00005 0.00000 -0.00006 -0.00001 0.00010 -0.00001 0.00010 0.00029 0.00029 0.00023 0.00023 -0.00018 -0.00024 -0.00049 0.00033 0.00052 0.00006 -0.00018 -0.00024 -0.00049 0.00033 0.00052 0.00006 -0.00024 -0.00012 0.00013 0.00034 0.00008 -0.00020 -0.00024 -0.00012 0.00013 0.00034 0.00008 -0.00020 0.00030 -0.00003 -0.00024 0.00030 -0.00003 -0.00024 0.00018 0.00006 0.00041 -0.00025 -0.00046 -0.00023 0.00018 0.00006 0.00041 -0.00025 -0.00046 -0.00023 -0.00087 -0.00061 -0.00086 -0.00062 0.00020 0.00000 0.00059 0.00000 -0.00021 0.00038 0.00059 0.00038 0.00098 0.00027 0.00055 0.00043 0.00072 -0.00042 -0.00013 0.00028 0.00054 0.00045 0.00071 -0.00041 -0.00014 0.00005 -0.00004 0.00000 -0.00004 -0.00013 -0.00009 0.00000 -0.00009 -0.00005 0.00081 -0.00023 0.00081 -0.00023 -0.00003 0.00003 -0.00003 0.00003 0.00006 0.00006 -0.00094 0.00014 -0.00015 0.00013 -0.00015 0.00019 0.00003 -0.00012 0.00003 -0.00012 -0.00004 -0.00005 0.00009 0.00008 -0.00017 -0.00023 0.00032 0.00013 0.00027 -0.00031 -0.00016 -0.00023 0.00032 0.00013 0.00028 -0.00032 -0.00006 -0.00006 0.00020 0.00048 -0.00042 -0.00012 -0.00006 -0.00005 0.00020 0.00048 -0.00042 -0.00012 0.00040 -0.00023 -0.00020 0.00042 -0.00023 -0.00018 0.00047 0.00059 0.00089 -0.00005 -0.00055 -0.00048 0.00048 0.00060 0.00092 -0.00006 -0.00056 -0.00049 0.00138 0.00048 0.00084 0.00104 -0.00044 -0.00076 -0.00090 -0.00076 -0.00108 -0.00122 -0.00089 -0.00121 -0.00135 -0.00131 -0.00225 -0.00102 -0.00196 -0.00124 -0.00218 -0.00198 -0.00176 -0.00170 -0.00148 -0.00192 -0.00169 0.00000 0.00018 0.00007 0.00018 0.00036 0.00025 0.00007 0.00025 0.00014 0.00089 -0.00043 0.00089 -0.00043 -0.00007 -0.00004 -0.00007 -0.00004 -0.00016 -0.00016 -0.00131 0.00018 -0.00015 0.00018 -0.00016 0.00013 0.00002 -0.00002 0.00002 -0.00002 0.00025 0.00025 0.00032 0.00032 -0.00035 -0.00047 -0.00017 0.00047 0.00079 -0.00025 -0.00034 -0.00047 -0.00017 0.00047 0.00079 -0.00026 -0.00030 -0.00017 0.00033 0.00082 -0.00034 -0.00033 -0.00030 -0.00017 0.00033 0.00082 -0.00034 -0.00033 0.00069 -0.00027 -0.00044 0.00071 -0.00027 -0.00043 0.00065 0.00066 0.00131 -0.00031 -0.00102 -0.00070 0.00066 0.00067 0.00133 -0.00031 -0.00103 -0.00071 0.00051 -0.00013 -0.00002 0.00042 -0.00024 -0.00076 -0.00031 -0.00076 -0.00129 -0.00084 -0.00030 -0.00083 -0.00037 -0.00104 -0.00170 -0.00059 -0.00124 -0.00166 -0.00232 -0.00171 -0.00122 -0.00126 -0.00077 -0.00233 -0.00184 0.00006 0.00015 0.00007 0.00014 0.00023 0.00016 0.00007 0.00016 0.00008 2.74928 2.81544 2.74928 2.81544 2.64924 1.88076 2.64924 1.88076 2.35224 2.35224 2.95347 2.90965 2.08550 2.90964 2.08550 2.89267 2.08229 2.08764 2.08229 2.08764 1.96046 1.96046 1.91607 1.91607 1.93673 1.96013 1.84743 1.93861 1.90192 1.87487 1.93673 1.96013 1.84743 1.93861 1.90193 1.87486 1.92057 1.82488 1.90428 1.94424 1.94886 1.91676 1.92057 1.82488 1.90428 1.94424 1.94886 1.91676 2.14435 1.91008 2.22839 2.14436 1.91008 2.22840 0.95834 -1.22314 3.01923 -0.99868 -3.08841 1.14515 0.95835 -1.22314 3.01925 -0.99868 -3.08841 1.14515 -0.00051 3.11386 -0.00095 3.11432 -0.93268 1.26087 -2.96022 1.26087 -2.82875 -0.76666 -2.96021 -0.76665 1.29544 -3.09077 0.02193 1.01196 -2.15852 -1.06644 2.04626 -3.09133 0.02233 1.01140 -2.15812 -1.06700 2.04666 0.98800 3.00362 -1.12939 3.00362 -1.26395 0.88623 -1.12939 0.88623 3.03640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000064 0.003765 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036306e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 7 9 8 10 11 19 12 20 11 12 8 11 13 12 14 10 15 16 17 18 1.4544 1.4901 1.4544 1.4901 1.402 0.9953 1.402 0.9953 1.2448 1.2448 1.5636 1.5396 1.1037 1.5396 1.1037 1.5307 1.1019 1.1047 1.1019 1.1047 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 11 12 1 1 1 8 8 11 2 2 2 7 7 12 1 1 1 10 10 15 2 2 2 9 9 17 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 10 19 20 8 11 13 11 13 13 7 12 14 12 14 14 10 15 16 15 16 16 9 17 18 17 18 18 5 7 7 6 8 8 112.3119 112.312 109.7643 109.7643 110.9864 112.334 105.8595 111.0472 108.927 107.4362 110.9863 112.3341 105.8595 111.0472 108.9269 107.4363 110.0575 104.568 109.0881 111.3501 111.681 109.8409 110.0575 104.568 109.0882 111.3501 111.681 109.8409 122.8223 109.4549 127.7026 122.8221 109.4549 127.7024 -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 = -0.0001|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 9 7 7 7 10 10 10 8 8 8 19 19 20 20 1 1 1 11 11 11 13 13 13 1 1 8 8 13 13 2 2 7 7 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 9 9 9 8 8 8 10 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 8 11 13 10 15 16 7 12 14 9 17 18 5 7 6 8 2 12 14 2 12 14 2 12 14 3 5 3 5 3 5 4 6 4 6 4 6 2 17 18 2 17 18 2 17 54.8715 -70.1188 172.9143 -57.2025 -176.8942 65.6527 54.8713 -70.1189 172.914 -57.2024 -176.8941 65.6529 -0.0585 178.4185 -0.0537 178.4135 -53.4253 72.2865 -169.5903 72.2865 -162.0018 -43.8785 -169.5904 -43.8787 74.2446 -177.0286 1.3539 58.0146 -123.6029 -61.0075 117.3749 -177.0225 1.3494 58.0207 -123.6073 -61.0015 117.3705 56.605 172.0863 -64.7134 172.0864 -72.4323 50.7679 -64.7134 50.7679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.813020 0.000000 3.587041 3.815872 0.000000 3.815830 3.587047 4.131298 0.000000 2.866948 3.604263 2.243018 5.327163 0.000000 3.604236 2.866952 5.327180 2.243018 5.719789 0.000000 1.420218 2.455552 2.356299 2.976833 2.492984 3.451021 0.000000 2.455553 1.420218 2.976865 2.356298 3.451038 2.492984 1.547362 0.000000 1.454591 2.437115 4.311424 4.714647 3.042994 3.916093 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124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13233 0.85939 0.94519 0.88939 1.35718 0.94614 1.13501 0.48819 0.11783 0.35204 1.13233 0.85939 0.94519 0.88939 1.35718 0.94614 1.13501 0.48819 0.11783 0.35204 1.13230 0.85944 0.94932 0.87570 1.15080 1.10573 1.21110 0.36927 0.31195 0.45229 1.13230 0.85944 0.94932 0.87570 1.15081 1.10574 1.21109 0.36928 0.31195 0.45228 1.13246 0.85920 0.97649 0.82946 1.12645 1.21313 1.07094 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-225.0628 -145.7693 0.0028 -20.7325 -0.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.877199 0.000000 3.695785 3.658965 0.000000 3.659061 3.695784 4.203442 0.000000 2.876387 3.779442 2.325302 5.329841 0.000000 3.779493 2.876385 5.329791 2.325301 5.901894 0.000000 1.454383 2.487765 2.402863 2.903253 2.502855 3.589475 0.000000 2.487766 1.454383 2.903192 2.402863 3.589449 2.502854 1.563601 0.000000 1.490097 2.475439 4.321672 4.638652 3.113142 4.052986 2.445638 2.893520 0.000000 2.475439 1.490097 4.638578 4.321714 4.052938 3.113176 2.893519 2.445639 1.530663 0.000000 2.487466 3.110828 1.401956 4.172862 1.244838 4.952065 1.539623 2.558209 3.062695 3.693507 0.000000 3.110830 2.487467 4.172827 1.401956 4.952051 1.244839 2.558210 1.539624 3.693510 3.062699 3.896516 0.000000 2.051991 3.418804 2.640025 2.448444 3.155630 3.798388 1.103682 2.186889 3.364904 3.837875 2.146369 2.667458 0.000000 3.418804 2.051991 2.448363 2.639978 3.798359 3.155609 2.186888 1.103682 3.837874 3.364905 2.667455 2.146371 2.604710 0.000000 2.064106 3.438851 5.336811 5.313775 3.918329 4.565983 3.345592 3.862124 1.101890 2.187504 4.020677 4.399551 4.106755 4.868142 0.000000 2.125444 2.790568 4.039516 5.329719 2.432709 4.930499 2.742082 3.324642 1.104742 2.193813 2.753702 4.439195 3.741749 4.055818 1.805809 0.000000 3.438850 2.064106 5.313683 5.336841 4.565922 3.918354 3.862122 3.345592 2.187504 1.101890 4.399547 4.020681 4.868142 4.106755 2.629350 2.499968 0.000000 2.790568 2.125445 5.329659 4.039569 4.930462 2.432758 3.324642 2.742085 2.193812 1.104742 4.439194 2.753708 4.055821 3.741752 2.499968 3.116398 1.805809 0.000000 4.446075 4.385812 0.995275 5.187705 2.415737 6.282859 3.282013 3.820899 4.942063 5.340918 1.974771 5.147907 3.545763 3.319633 5.936966 4.463020 5.896006 6.131527 0.000000 4.385938 4.446070 5.187706 0.995275 6.282925 2.415734 3.820972 3.282012 5.341019 4.942119 5.147951 1.974771 3.319728 3.545707 5.896135 6.131609 5.937006 4.463091 6.166961 0.000000 1.3325721 0.7935398 0.6180625 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= 134 134 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3726 LenP2D= 13272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.695486980344 -683.767887604228 -0.072400623885 -683.845633198414 -0.077745594186 -683.266406164611 0.579227033803 -683.894255785290 -0.627849620679 -683.949509946644 -0.055254161354 -683.952688906109 -0.003178959465 -683.952843870717 -0.000154964608 -683.952852762279 -0.000008891562 -683.953058644640 -0.000205882361 -683.953058704560 -0.000000059920 -683.953058765150 -0.000000060589 -683.953058875254 -0.000000110105 -683.953058883010 -0.000000007755 -683.953058883277 -0.000000000268 -683.953058883300 -0.000000000023 -683.953058883316 -0.000000000015 -683.953058883 17 6.817913927338e+02 -3.163863697535e+03 1.019723182780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70629087e-06 6.53888337e-01 2.86015126e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004713510 -0.003496087 0.020417963 0.004713718 -0.003496807 -0.020418312 -0.005493900 0.028352131 -0.006158221 0.005492724 0.028353323 0.006155968 0.048357313 -0.053284955 -0.004138389 -0.048357074 -0.053283197 0.004137633 0.005897933 0.016790118 0.010357521 -0.005899748 0.016791270 -0.010360809 0.005117179 -0.016393595 0.003034910 -0.005116908 -0.016393426 -0.003034190 -0.036687170 0.041581565 0.005555036 0.036688998 0.041578232 -0.005548741 0.002931454 -0.002134869 -0.015857091 -0.002930858 -0.002134639 0.015857101 -0.000671629 -0.004277832 -0.007174658 -0.003667999 -0.003023245 -0.001784042 0.000671726 -0.004278007 0.007174384 0.003667833 -0.003023341 0.001784244 -0.001056426 -0.004113391 0.001239177 0.001056342 -0.004113246 -0.001239482 0.053284955 0.018913940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.968543223542 -683.969244973796 -0.000701750254 -683.969234077404 0.000010896392 -683.969250630702 -0.000016553298 -683.969252311069 -0.000001680367 -683.969408796012 -0.000156484943 -683.969409054341 -0.000000258329 -683.969409027497 0.000000026845 -683.969409073900 -0.000000046403 -683.969409076306 -0.000000002407 -683.969409077015 -0.000000000708 -683.969409077061 -0.000000000046 -683.969409077066 -0.000000000005 -683.969409077 13 6.810848093326e+02 -3.142341779842e+03 1.009435066245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829007 -18.829006 -18.787652 -18.787648 -18.787477 -18.787476 -10.055799 -10.055775 -9.991524 -9.991459 -9.952920 -9.952832 -1.037408 -1.035658 -0.977061 -0.959158 -0.956000 -0.938720 -0.751096 -0.670066 -0.665839 -0.601943 -0.571773 -0.528375 -0.478902 -0.475723 -0.466921 -0.451708 -0.448851 -0.430525 -0.421320 -0.409343 -0.395417 -0.374862 -0.366873 -0.365527 -0.346834 -0.344209 -0.316969 -0.296237 -0.295216 -0.276245 -0.263982 -0.247170 -0.245177 -0.214356 -0.079849 -0.062762 0.001069 0.022778 0.027901 0.079553 0.086826 0.105180 0.111538 0.118080 0.123769 0.133795 0.151711 0.155106 0.158573 0.171391 0.197141 0.198872 0.214181 0.231551 0.240515 0.250798 0.274479 0.277865 0.296811 0.303043 0.315891 0.331713 0.338674 0.360890 0.373890 0.376774 0.412456 0.414617 0.450870 0.456975 0.461170 0.463238 0.480124 0.499886 0.573284 0.591527 0.598093 0.624277 0.651832 0.670425 0.698073 0.742441 0.754305 0.766081 0.777229 0.795386 0.804654 0.827292 0.859594 0.863823 0.888279 0.927827 0.940715 0.953786 1.010788 1.027564 1.053248 1.058827 1.109824 1.128890 1.136754 1.145070 1.165638 1.203708 1.289336 1.484210 1.543493 1.559014 1.630377 1.676811 1.700943 1.743069 22.305699 22.441356 22.461982 22.555055 22.591306 22.617209 41.421475 41.438114 41.496668 41.515819 41.518818 41.527959 29.116003 29.116221 29.117549 29.118036 29.116778 29.116936 15.955529 15.958145 15.958259 15.956351 15.959177 15.956871 2.485279 2.520003 2.359064 2.808348 2.847272 2.705927 1.620933 1.804764 1.784622 1.699300 2.070773 1.744963 1.323881 1.338979 1.720701 1.894600 1.349602 2.473223 2.201094 1.546734 1.716073 1.744505 2.174936 1.508884 1.951747 1.800982 2.370749 2.394846 2.422174 2.136486 2.460725 2.332833 2.422397 2.359147 2.283524 2.354445 2.160651 1.634309 1.696785 2.274031 1.943400 1.569335 1.530503 2.634184 1.398703 2.512369 1.622713 1.993200 1.746300 1.341278 1.364498 1.618511 2.341151 1.415805 2.418667 2.356250 1.492876 1.399138 1.929205 1.468001 2.293337 2.006927 2.085524 1.868176 1.520127 1.864809 1.972312 1.874954 2.402228 2.029759 2.415285 2.423281 2.864668 2.224646 2.278768 2.821182 2.464208 2.570980 2.385066 2.547534 2.622318 2.888113 2.752973 2.692840 2.516656 2.984769 2.605531 2.661080 3.108892 2.831634 2.955317 2.887564 2.886094 2.759051 2.950981 3.074246 2.912611 3.079652 2.740760 2.652857 2.875854 2.960222 2.839169 2.682604 2.923393 2.965165 4.859682 4.875305 5.227953 5.190436 5.152357 5.337125 57.410806 57.402241 57.401446 57.405494 57.371288 57.389927 105.855844 105.854061 105.845086 105.842689 105.843792 105.843339 6.810848093326D+02 PT670.200S 2018-01-20T16:16:44.000+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 O O O O O O C C C C C C H H H H H H H H -0.222699 -0.222699 -0.417918 -0.417917 -0.181548 -0.181549 -0.168371 -0.168370 -0.321128 -0.321129 0.159830 0.159831 0.295488 0.295485 0.223375 0.249459 0.223376 0.249461 0.383510 0.383511 0.00000 -18.78748 -10.05580 -10.05578 -9.99152 -9.99146 -9.95292 -9.95283 -1.03741 -1.03566 -0.97706 -0.95916 -0.95600 -0.93872 -0.75110 -0.67007 -0.66584 -0.60194 -0.57177 -0.52837 -0.47890 -0.47572 -0.46692 -0.45171 -0.44885 -0.43052 -0.42132 -0.40934 -0.39542 -0.37486 -0.36687 -0.36553 -0.34683 -0.34421 -0.31697 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82901 -18.82901 -18.78765 -18.78765 -18.78748 -18.78748 -10.05580 -10.05578 -9.99152 -9.99146 -9.95292 -9.95283 -1.03741 -1.03566 -0.97706 -0.95916 -0.95600 -0.93872 -0.75110 -0.67007 -0.66584 -0.60194 -0.57177 -0.52837 -0.47890 -0.47572 -0.46692 -0.45171 -0.44885 -0.43052 -0.42132 -0.40934 -0.39542 -0.37486 -0.36687 -0.36553 -0.34683 -0.34421 -0.31697 -0.29624 -0.29522 -0.27624 -0.26398 -0.24717 -0.24518 -0.21436 -0.07985 -0.06276 0.00107 0.02278 0.02790 0.07955 0.08683 0.10518 0.11154 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13243 0.85932 0.95034 0.90867 1.35609 0.93014 1.11417 0.48980 0.14151 0.35744 1.13243 0.85932 0.95034 0.90867 1.35609 0.93014 1.11417 0.48980 0.14151 0.35744 1.13236 0.85939 0.95266 0.88957 1.14211 1.12178 1.18273 0.36443 0.35592 0.42177 1.13236 0.85939 0.95266 0.88957 1.14210 1.12176 1.18277 0.36442 0.35590 0.42181 1.13256 0.85913 0.98010 0.85250 1.12028 1.15229 1.09892 0.26769 0.35586 0.38704 1.13256 0.85913 0.98010 0.85250 1.12029 1.15231 1.09890 0.26769 0.35586 0.38704 1.17439 0.81399 0.74332 0.58163 0.86564 0.82729 0.87837 0.05217 0.08819 0.13398 1.17439 0.81399 0.74332 0.58164 0.86564 0.82729 0.87836 0.05217 0.08819 0.13397 1.17439 0.81418 0.74707 0.60793 0.94779 0.77217 0.87460 0.12467 0.10704 0.14407 1.17439 0.81418 0.74707 0.60793 0.94779 0.77217 0.87461 0.12467 0.10704 0.14407 1.17470 0.81388 0.81196 0.24091 0.90581 0.76678 0.74397 0.11263 0.09635 0.15693 1.17470 0.81388 0.81196 0.24091 0.90581 0.76678 0.74396 0.11263 0.09635 0.15693 0.50595 0.18862 0.50595 0.18862 0.51320 0.26090 0.50995 0.24434 0.51320 0.26090 0.50995 0.24434 0.47024 0.14102 0.47024 0.14102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C H H H H H H H H -0.239910 -0.239910 -0.422731 -0.422730 -0.206357 -0.206358 -0.158961 -0.158963 -0.313917 -0.313916 0.176089 0.176088 0.305429 0.305436 0.225908 0.245712 0.225908 0.245711 0.388736 0.388735 0.00000 1.43884953e-06 5.92607462e-01 -1.78729546e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.5063 0.0000 1.5063 -72.5620 -58.3688 -71.4418 -0.0003 -8.3867 -0.0001 -5.1045 9.0888 -3.9843 -0.0003 -8.3867 -0.0001 0.0094 -17.3293 -0.0052 0.0017 48.9365 -0.0010 0.0045 13.8989 -0.0013 -12.1910 -1316.7611 -695.5159 -304.0596 -0.0080 -65.6391 0.0019 0.0018 1.3551 0.0014 -246.9875 -223.0323 -147.8468 0.0019 -21.2796 0.0032 0 -683.9694091 4.036E-9 1.331E-4 -3.7950593,6.7572701,-2.9622108,-0.0002091,-6.2353285,-0.0000499 C01 [X(C6H8O6)] 0.0000014 0.5926075 -0.0000179 @ -0.000037896 -0.000363304 0.000072843 0.000037575 -0.000363144 -0.000072634 -0.000051687 0.000004861 0.000028688 0.000054336 0.000002018 -0.000024247 -0.000056278 -0.000058342 0.000059828 0.000058778 -0.000061852 -0.000053994 -0.000280321 0.000325243 -0.000333133 0.000283284 0.000321265 0.000337765 0.000004009 0.000106950 0.000145667 -0.000003774 0.000107326 -0.000145742 0.000182827 0.000036463 -0.000048016 -0.000189136 0.000045412 0.000032041 0.000066044 -0.000034656 -0.000026577 -0.000067502 -0.000034796 0.000027216 0.000051979 0.000005760 0.000021945 -0.000029436 -0.000026636 -0.000019568 -0.000052052 0.000005720 -0.000021895 0.000029173 -0.000026459 0.000019642 -0.000013132 0.000004192 -0.000009619 0.000013209 0.000003979 0.000009790 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243603 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29086.inp" -scrdir="/scratch/" chk=000243603-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 000243603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000412 0.000141 0.002469 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.520641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.8524448293 136 320 136 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.877199 0.000000 3.695786 3.658964 0.000000 3.659061 3.695784 4.203442 0.000000 2.876387 3.779443 2.325303 5.329841 0.000000 3.779494 2.876385 5.329791 2.325301 5.901895 0.000000 1.454383 2.487765 2.402863 2.903253 2.502855 3.589476 0.000000 2.487766 1.454383 2.903191 2.402863 3.589449 2.502855 1.563601 0.000000 1.490097 2.475439 4.321671 4.638652 3.113142 4.052986 2.445637 2.893520 0.000000 2.475439 1.490098 4.638578 4.321714 4.052938 3.113176 2.893519 2.445640 1.530662 0.000000 2.487466 3.110829 1.401956 4.172862 1.244838 4.952065 1.539623 2.558209 3.062694 3.693507 0.000000 3.110831 2.487467 4.172827 1.401956 4.952051 1.244839 2.558210 1.539624 3.693510 3.062699 3.896516 0.000000 2.051992 3.418805 2.640025 2.448444 3.155630 3.798389 1.103683 2.186889 3.364904 3.837875 2.146368 2.667458 0.000000 3.418805 2.051991 2.448362 2.639979 3.798359 3.155610 2.186889 1.103683 3.837874 3.364905 2.667455 2.146372 2.604711 0.000000 2.064106 3.438851 5.336811 5.313775 3.918329 4.565983 3.345591 3.862124 1.101891 2.187504 4.020677 4.399551 4.106756 4.868143 0.000000 2.125444 2.790569 4.039516 5.329719 2.432709 4.930500 2.742081 3.324642 1.104742 2.193813 2.753701 4.439196 3.741749 4.055818 1.805810 0.000000 3.438851 2.064106 5.313683 5.336841 4.565922 3.918354 3.862122 3.345593 2.187504 1.101890 4.399547 4.020681 4.868143 4.106755 2.629350 2.499969 0.000000 2.790569 2.125445 5.329659 4.039569 4.930462 2.432758 3.324642 2.742085 2.193812 1.104742 4.439194 2.753708 4.055822 3.741753 2.499968 3.116399 1.805809 0.000000 4.446075 4.385812 0.995276 5.187705 2.415737 6.282859 3.282013 3.820899 4.942062 5.340918 1.974771 5.147907 3.545763 3.319632 5.936966 4.463019 5.896006 6.131526 0.000000 4.385938 4.446071 5.187706 0.995275 6.282925 2.415735 3.820972 3.282013 5.341019 4.942119 5.147950 1.974771 3.319728 3.545707 5.896136 6.131610 5.937007 4.463092 6.166961 0.000000 C6H8O6 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 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s1;s2s9;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.3325720 0.7935397 0.6180624 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= 3916 NPrTT= 20376 LenC2= 3726 LenP2D= 13272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.705638135091 -683.768067466655 -0.062429331564 -683.826111121036 -0.058043654381 -683.295456432332 0.530654688704 -683.926706378696 -0.631249946364 -683.959158040515 -0.032451661820 -683.969076659250 -0.009918618734 -683.969242932099 -0.000166272850 -683.969259513235 -0.000016581135 -683.969409442567 -0.000149929332 -683.969409364001 0.000000078566 -683.969409675321 -0.000000311320 -683.969409829779 -0.000000154458 -683.969409852565 -0.000000022786 -683.969409853227 -0.000000000662 -683.969409853297 -0.000000000070 -683.969409853304 -0.000000000007 -683.969409853 17 6.810847577514e+02 -3.142341571753e+03 1.009434959319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 1.12D+02 4.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 8.83D+01 2.91D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 1.85D-01 6.17D-02. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 2.86D-04 3.01D-03. 47 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 4.17D-08 2.12D-05. 6 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 4.72D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 1.18D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.448 0.000 89.776 2.765 0.000 60.911 145.791 -0.001 163.858 -0.957 -0.001 107.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.400S 2018-01-20T16:19:54.000+01:00 -18.82901 -18.82900 -18.78765 -18.78765 -18.78748 -18.78748 -10.05580 -10.05578 -9.99152 -9.99146 -9.95292 -9.95283 -1.03741 -1.03566 -0.97706 -0.95916 -0.95600 -0.93872 -0.75110 -0.67007 -0.66584 -0.60194 -0.57177 -0.52837 -0.47890 -0.47572 -0.46692 -0.45171 -0.44885 -0.43053 -0.42132 -0.40934 -0.39542 -0.37486 -0.36687 -0.36553 -0.34683 -0.34421 -0.31697 -0.29624 -0.29522 -0.27625 -0.26398 -0.24717 -0.24518 -0.21436 -0.07985 -0.06276 0.00108 0.02278 0.02790 0.07955 0.08683 0.10518 0.11154 0.11808 0.12377 0.13380 0.15171 0.15510 0.15858 0.17140 0.19715 0.19888 0.21418 0.23155 0.24051 0.25080 0.27449 0.27787 0.29681 0.30304 0.31589 0.33172 0.33868 0.36089 0.37389 0.37677 0.41245 0.41462 0.45086 0.45700 0.46116 0.46323 0.48012 0.49988 0.57328 0.59153 0.59809 0.62428 0.65182 0.67042 0.69807 0.74243 0.75430 0.76609 0.77724 0.79539 0.80465 0.82729 0.85959 0.86382 0.88828 0.92783 0.94072 0.95379 1.01080 1.02757 1.05325 1.05881 1.10983 1.12889 1.13676 1.14507 1.16564 1.20371 1.28934 1.48422 1.54349 1.55901 1.63036 1.67681 1.70094 1.74309 22.30570 22.44135 22.46198 22.55505 22.59130 22.61721 41.42147 41.43811 41.49667 41.51582 41.51882 41.52796 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 O O O O O O C C C C C C H H H H H H H H -0.239932 -0.239932 -0.422732 -0.422731 -0.206362 -0.206363 -0.158896 -0.158898 -0.313900 -0.313899 0.176064 0.176063 0.305412 0.305418 0.225898 0.245714 0.225898 0.245713 0.388733 0.388732 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 O O O O C C C C C C -0.239932 -0.239932 -0.033999 -0.033999 -0.206362 -0.206363 0.146515 0.146520 0.157712 0.157712 0.176064 0.176063 0.00000 1.03381286e-05 -5.92561857e-01 -9.11742784e-06 8.94483907e+01 -3.82339875e-04 8.97757894e+01 2.76480021e+00 -1.74776385e-04 6.09113337e+01 -4.3625 -0.0005 -0.0002 0.0005 9.3304 18.5862 51.0404 58.1279 84.3079 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 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 51.0385 58.1000 84.3064 135.3383 173.4994 196.3194 282.5088 296.4824 344.7397 372.9261 393.8907 474.5082 488.7059 532.1680 553.6222 593.2817 619.3478 648.8986 655.6765 783.3475 798.3759 799.1065 841.3030 879.6243 942.5635 990.5730 1012.0842 1030.6815 1037.3749 1070.1217 1091.9145 1104.4121 1218.5968 1232.6696 1233.3458 1252.9789 1268.1566 1282.3480 1326.5623 1330.0824 1351.1934 1354.0121 1462.2627 1463.3003 1673.7436 1674.5474 3025.0548 3025.8213 3055.9039 3060.3416 3098.1754 3108.7740 3518.7326 3518.7401 9.9480 10.5191 6.2802 6.1937 5.3598 4.2693 3.6605 6.3867 4.9597 5.9947 4.9024 4.0017 3.5198 2.8959 1.9702 3.0980 1.8867 2.0437 3.2942 3.3294 4.9377 3.1287 5.3495 3.6622 4.1874 3.2060 2.6311 2.8926 2.6213 4.2135 4.5600 2.1983 1.1742 1.2593 1.2950 1.2932 1.6438 1.5910 1.3314 1.5025 1.3187 1.2807 1.0886 1.0920 9.4892 9.6282 1.0566 1.0636 1.0837 1.0843 1.1036 1.1082 1.0644 1.0644 0.0153 0.0209 0.0263 0.0668 0.0951 0.0969 0.1721 0.3308 0.3473 0.4912 0.4481 0.5309 0.4953 0.4832 0.3558 0.6425 0.4264 0.5070 0.8344 1.2037 1.8543 1.1771 2.2308 1.6695 2.1919 1.8535 1.5879 1.8105 1.6620 2.8429 3.2032 1.5798 1.0273 1.1274 1.1606 1.1962 1.5575 1.5414 1.3804 1.5661 1.4186 1.3834 1.3714 1.3776 15.6623 15.9070 5.6965 5.7376 5.9627 5.9831 6.2411 6.3104 7.7646 7.7645 0.2298 1.6623 0.0098 0.1931 0.1923 10.6414 3.0224 9.3101 3.3915 2.0817 0.5868 32.1060 38.4495 0.5081 35.2696 100.8605 18.8383 165.1530 64.7100 10.5896 3.1063 35.8306 3.8386 3.1722 81.6910 105.9716 33.8461 35.7101 403.6184 26.0692 0.0019 6.4653 1.4557 18.5711 6.9553 2.0352 12.2345 33.4042 9.0800 11.0726 0.3379 2.2211 13.8799 12.3857 234.2173 194.7563 15.2788 43.6954 6.9606 5.3629 17.2439 18.8561 20.4067 37.9620 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 0.06 -0.01 0.03 0.06 0.01 -0.03 -0.22 0.38 0.03 -0.22 -0.38 0.06 0.11 -0.28 -0.06 0.11 0.28 0.00 0.04 0.01 0.00 0.04 -0.01 -0.01 0.06 -0.01 0.01 0.06 0.01 0.01 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