Gaussian 09 GINC-KIMIK2019 CBGUSER 000069122 EM64L-G09RevD.01 3-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 206.0886999999999 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13967.inp" -scrdir="/scratch/" chk=000069122.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 000069122 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 4 5 6 7 8 8 9 9 10 10 10 11 12 12 13 14 19 15 20 14 7 7 15 8 9 11 12 14 11 13 15 16 13 17 18 1.3599 0.981 1.3613 0.981 1.2332 1.2533 1.2533 1.2353 1.4231 1.3949 1.3948 1.3949 1.458 1.3949 1.3949 1.4544 1.0876 1.3948 1.0872 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 5 7 7 9 8 8 12 11 11 13 8 8 10 9 9 13 10 10 12 1 1 3 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 19 20 5 8 8 9 11 11 12 14 14 13 15 15 10 16 16 13 17 17 12 18 18 3 9 9 6 10 10 111.8563 111.8356 122.2812 118.8541 118.8648 121.0449 118.9565 119.9985 119.9997 121.5621 118.4381 119.9971 120.0261 119.9767 120.0043 121.1039 118.8918 119.9977 120.6722 119.3301 120.0025 122.4379 117.5596 122.3787 112.337 125.2843 122.109 112.4753 125.4157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 4 4 5 5 7 7 11 11 7 7 9 9 8 8 14 14 8 8 12 12 13 13 15 15 11 11 15 15 11 11 13 13 9 9 17 17 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 3 9 6 10 9 11 9 11 12 14 12 14 10 16 10 16 13 17 13 17 1 3 1 3 8 16 8 16 12 18 12 18 2 6 2 6 10 18 10 18 -0.0578 179.9897 -0.0176 -179.962 -179.934 -0.0054 0.0557 179.9843 179.9373 -0.1288 0.0095 179.9434 -179.9293 0.0688 0.0001 179.9981 -0.0142 179.9916 -179.9502 0.0556 -89.994 90.0551 89.941 -90.0099 -0.0048 179.9971 -179.9412 0.0607 0.0 -179.9887 179.9364 -0.0524 179.8769 -0.0653 -0.0594 179.9983 0.0095 179.9988 -179.9962 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 5050 NPrTT= 26895 LenC2= 4579 LenP2D= 15976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.72D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.01369 0.01656 0.01876 0.01932 0.01972 0.02112 0.02151 0.02156 0.02161 0.02165 0.02203 0.02219 0.03446 0.05227 0.05868 0.10047 0.14282 0.15759 0.15790 0.16045 0.16081 0.20698 0.21896 0.22736 0.23854 0.24577 0.24946 0.25035 0.25263 0.25720 0.26341 0.27189 0.32159 0.34885 0.35130 0.35221 0.35647 0.37803 0.38953 0.42433 0.42927 0.45516 0.46360 0.46606 0.47978 0.50527 0.51220 0.52036 0.56385 0.72438 0.81433 0.88685 0.90283 RFO step: Lambda=-4.60581429D-07. 1 2 3 0.00163668 0.00000284 0.00000000 0.00000256 0.00000013 0.00000013 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 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 2.63058 1.88068 2.64361 1.87968 2.35980 2.43334 2.43582 2.36564 2.81207 2.68102 2.65285 2.67349 2.83967 2.67346 2.67737 2.82094 2.06737 2.66301 2.06736 2.06502 1.92247 1.90894 2.18029 2.05344 2.04866 2.10744 2.04523 2.12797 2.06081 2.17471 2.04692 2.09520 2.05627 2.13162 2.07855 2.10535 2.09916 2.11013 2.06843 2.10458 2.09284 2.08250 2.10782 2.15973 1.94454 2.17448 2.13915 1.95597 2.18806 -0.13881 3.09992 -0.00121 -3.14001 2.64693 -0.56974 -0.53550 2.53102 3.01769 -0.16677 -0.04520 3.05351 -3.03754 0.08743 0.02803 -3.13019 0.02790 -3.12314 -3.07399 0.05815 -0.82328 2.41644 2.27575 -0.76772 0.00697 -3.11806 3.13451 0.00947 -0.02352 3.12573 3.13276 -0.00118 3.13716 -0.00155 -0.01881 3.12567 0.00563 3.13945 -3.12632 0.00751 -0.00012 -0.00005 0.00016 -0.00002 0.00004 -0.00014 -0.00020 -0.00010 0.00013 -0.00015 0.00009 0.00013 -0.00011 -0.00002 0.00011 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00006 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00005 -0.00003 -0.00003 0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00026 -0.00008 -0.00015 -0.00033 -0.00019 -0.00018 0.00004 -0.00016 0.00009 0.00014 -0.00024 -0.00004 0.00007 -0.00014 -0.00005 -0.00009 -0.00003 -0.00003 0.00022 -0.00002 0.00021 -0.00021 0.00001 0.00015 -0.00027 0.00009 -0.00003 0.00009 -0.00008 -0.00006 0.00014 -0.00008 -0.00004 -0.00004 0.00009 -0.00007 0.00007 0.00000 0.00010 -0.00006 -0.00005 0.00005 -0.00002 0.00004 -0.00015 0.00003 0.00012 0.00018 -0.00064 0.00006 -0.00001 -0.00102 -0.00142 -0.00074 -0.00115 -0.00045 -0.00105 -0.00001 -0.00061 0.00033 0.00034 -0.00007 -0.00007 0.00010 0.00002 0.00066 0.00057 0.00228 0.00144 0.00168 0.00084 0.00007 0.00006 -0.00002 -0.00002 0.00002 0.00009 0.00011 0.00018 0.00006 -0.00001 -0.00003 -0.00010 -0.00011 -0.00018 -0.00002 -0.00010 -0.00031 -0.00008 0.00017 0.00000 0.00015 -0.00002 -0.00022 -0.00004 0.00039 -0.00026 0.00017 0.00024 -0.00020 -0.00006 0.00018 0.00005 0.00000 -0.00008 0.00000 -0.00001 0.00030 0.00003 -0.00007 0.00002 0.00007 0.00019 -0.00014 -0.00004 0.00005 0.00024 -0.00029 -0.00008 0.00008 0.00001 0.00009 -0.00015 0.00007 -0.00002 -0.00022 0.00024 0.00001 -0.00005 0.00004 0.00001 0.00024 -0.00033 -0.00008 0.00003 0.00005 0.00055 0.00138 0.00073 -0.00075 -0.00131 -0.00120 -0.00116 -0.00104 0.00034 0.00023 0.00023 0.00011 -0.00013 0.00002 0.00000 0.00014 -0.00044 -0.00005 -0.00034 0.00004 0.00200 0.00281 0.00189 0.00271 -0.00002 -0.00016 0.00007 -0.00007 -0.00019 -0.00002 -0.00028 -0.00011 0.00052 -0.00102 0.00060 -0.00093 0.00043 0.00025 0.00004 -0.00014 -0.00031 -0.00015 0.00043 -0.00008 0.00000 -0.00035 -0.00041 -0.00022 0.00043 -0.00042 0.00026 0.00038 -0.00044 -0.00010 0.00025 -0.00009 -0.00005 -0.00017 -0.00003 -0.00004 0.00052 0.00001 0.00014 -0.00019 0.00007 0.00033 -0.00040 0.00005 0.00002 0.00032 -0.00037 -0.00014 0.00022 -0.00008 0.00005 -0.00020 0.00015 -0.00009 -0.00015 0.00024 0.00011 -0.00011 -0.00001 0.00007 0.00022 -0.00029 -0.00023 0.00006 0.00017 0.00073 0.00074 0.00079 -0.00076 -0.00233 -0.00263 -0.00190 -0.00219 -0.00011 -0.00082 0.00022 -0.00050 0.00021 0.00036 -0.00008 0.00007 -0.00033 -0.00003 0.00031 0.00061 0.00427 0.00425 0.00357 0.00355 0.00005 -0.00010 0.00005 -0.00009 -0.00017 0.00007 -0.00017 0.00007 0.00058 -0.00103 0.00058 -0.00103 0.00032 0.00007 0.00001 -0.00023 2.63027 1.88053 2.64404 1.87960 2.35980 2.43299 2.43541 2.36541 2.81250 2.68061 2.65311 2.67387 2.83923 2.67336 2.67762 2.82085 2.06732 2.66284 2.06733 2.06498 1.92299 1.90895 2.18043 2.05324 2.04873 2.10778 2.04483 2.12802 2.06083 2.17503 2.04655 2.09507 2.05649 2.13154 2.07860 2.10516 2.09931 2.11004 2.06828 2.10482 2.09295 2.08240 2.10781 2.15980 1.94475 2.17420 2.13893 1.95603 2.18823 -0.13808 3.10066 -0.00042 -3.14077 2.64460 -0.57237 -0.53739 2.52883 3.01758 -0.16760 -0.04499 3.05302 -3.03734 0.08779 0.02795 -3.13011 0.02757 -3.12318 -3.07367 0.05877 -0.81900 2.42069 2.27933 -0.76416 0.00702 -3.11815 3.13456 0.00938 -0.02369 3.12580 3.13258 -0.00111 3.13774 -0.00258 -0.01823 3.12464 0.00594 3.13952 -3.12631 0.00727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000053 0.006968 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.612879e-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 1 1 2 2 3 4 5 6 7 8 8 9 9 10 10 10 11 12 12 13 14 19 15 20 14 7 7 15 8 9 11 12 14 11 13 15 16 13 17 18 1.392 0.9952 1.3989 0.9947 1.2488 1.2877 1.289 1.2518 1.4881 1.4187 1.4038 1.4147 1.5027 1.4147 1.4168 1.4928 1.094 1.4092 1.094 1.0928 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 14 15 4 4 5 7 7 9 8 8 12 11 11 13 8 8 10 9 9 13 10 10 12 1 1 3 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 19 20 5 8 8 9 11 11 12 14 14 13 15 15 10 16 16 13 17 17 12 18 18 3 9 9 6 10 10 110.1494 109.3742 124.9213 117.6534 117.3795 120.7476 117.1831 121.9238 118.0756 124.6016 117.2798 120.0464 117.8158 122.1327 119.0923 120.6279 120.2728 120.9016 118.5125 120.5837 119.9106 119.3185 120.7694 123.7434 111.4137 124.5886 122.5645 112.0687 125.3666 -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 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 19 19 20 20 4 4 5 5 7 7 11 11 7 7 9 9 8 8 14 14 8 8 12 12 13 13 15 15 11 11 15 15 11 11 13 13 9 9 17 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 14 14 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 3 9 6 10 9 11 9 11 12 14 12 14 10 16 10 16 13 17 13 17 1 3 1 3 8 16 8 16 12 18 12 18 2 6 2 6 10 18 10 -7.9535 177.6123 -0.0693 -179.9094 151.658 -32.6437 -30.6816 145.0167 172.9011 -9.5553 -2.59 174.9535 -174.0384 5.0093 1.6058 -179.3466 1.5987 -178.9428 -176.1264 3.332 -47.1703 138.4517 130.3911 -43.9869 0.3995 -178.6516 179.594 0.5429 -1.3476 179.091 179.4937 -0.0677 179.7458 -0.089 -1.0775 179.0876 0.3223 179.8772 -179.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0886999999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.958090 0.000000 2.272932 7.109205 0.000000 4.619870 6.283907 4.677242 0.000000 2.898100 7.061838 2.857796 2.195301 0.000000 7.125945 2.273000 7.279772 4.964338 6.371321 0.000000 3.435724 6.032679 3.473938 1.253304 1.253300 5.159094 0.000000 3.211089 4.756233 3.292535 2.305934 2.306058 4.267752 1.423078 0.000000 2.341382 4.927510 2.392417 3.578301 2.749180 5.061347 2.453204 1.394875 0.000000 4.926773 2.341400 5.061201 4.100501 4.720805 2.392365 3.708565 2.415984 2.789742 0.000000 4.439148 3.636314 4.559194 2.705975 3.561127 2.875263 2.427476 1.394813 2.415922 1.394864 0.000000 3.169923 4.066880 3.248593 4.721930 4.142784 4.803514 3.725502 2.416046 1.394939 2.415985 2.789714 0.000000 4.409514 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0.03555 -0.02280 -0.00724 0.00614 -0.33152 -0.25208 -0.02108 0.53822 0.27780 0.44031 -0.19052 0.07512 -0.28528 0.10603 -0.17150 -0.18463 -0.45227 -0.21878 -0.43450 -0.28551 -0.24442 0.05568 0.42245 -0.08231 -0.12012 0.15842 -0.28019 0.45398 0.02606 -0.46455 0.22746 0.08789 -0.00277 -0.00362 -0.00518 0.00192 0.00592 0.00313 -0.01097 0.00040 -0.00393 0.00405 -0.02741 0.00176 -0.00101 0.01526 0.00207 0.00042 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00011 -0.00163 0.00045 0.00044 0.00020 0.00129 0.00015 0.00081 -0.00016 -0.00104 0.00682 0.00088 -0.00057 0.00940 -0.00033 -0.00592 -0.00781 0.00645 0.00465 -0.03903 -0.05034 -0.02641 -0.06574 -0.02084 0.01828 -0.02385 -0.00836 -0.05103 -0.00148 -0.00541 0.02689 0.04080 -0.00906 -0.01719 -0.03150 -0.00740 -0.05082 -0.05785 -0.02386 -0.00062 0.00365 0.00090 0.00063 -0.00771 -0.00937 -0.02133 0.00998 -0.00329 0.00018 -0.00026 -0.00130 -0.00723 -0.00571 1.33749 -0.19112 0.27188 0.05525 -0.21548 0.33240 0.32321 0.44879 -0.53055 0.55373 -0.13604 0.14429 -0.26327 -0.06280 -0.02737 0.02646 0.24672 0.22798 -0.62564 -0.19875 0.11053 -0.07389 -0.14646 -0.00247 0.27964 0.03445 -0.44682 -0.09229 0.05922 0.12452 0.35188 -0.04847 -0.18478 0.01467 0.00507 0.07049 0.64186 -0.10488 0.12133 0.03284 -0.07910 0.01283 -0.02793 -0.02643 -0.03365 -0.00878 -0.02652 -0.05917 0.19059 0.01804 -0.06562 -0.08445 0.33573 -0.00559 -0.18758 -0.09567 0.13247 -0.27817 0.59055 0.33670 -0.13718 -1.43395 -0.55502 -0.80847 0.41901 0.27055 0.21193 -0.23134 0.55318 -0.42611 0.85928 0.20372 0.22837 -0.47760 -0.44746 0.45750 0.20235 -0.16219 -0.18918 0.10429 0.10358 -0.11232 0.02398 0.30825 -0.15687 0.00321 -0.02518 0.05326 0.04846 0.00567 -0.06367 -0.02908 0.02399 0.02237 -0.00644 0.00173 -0.00802 -0.00278 0.00103 -0.00434 0.00344 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85943 0.95295 0.86591 1.07797 1.25379 1.14285 0.27306 0.49005 0.33601 1.13226 0.85947 0.94858 0.87292 1.03662 1.17780 1.26752 0.23819 0.38388 0.51048 1.13253 0.85913 0.97841 0.85576 1.20388 1.02958 1.14679 0.34145 0.35685 0.29140 1.13268 0.85886 0.98747 0.92327 1.32034 0.95870 1.03762 0.39951 0.20734 0.35521 1.13268 0.85885 0.98664 0.93212 0.91853 1.35700 1.04453 0.16784 0.41147 0.35696 1.13250 0.85917 0.97477 0.85413 1.27169 1.10298 1.01257 0.40051 0.25385 0.36621 1.15950 0.83050 0.89628 0.58710 0.98772 1.00179 0.98745 0.09459 0.12411 0.30172 1.17425 0.81380 0.76537 0.33769 0.90495 0.86372 0.86326 -0.10382 -0.07316 0.21448 1.17426 0.81382 0.76831 0.34258 0.93439 0.93410 0.77768 -0.08716 -0.15693 0.18870 1.17426 0.81390 0.75961 0.40352 0.90948 0.93980 0.80495 -0.07324 -0.26413 0.23122 1.17434 0.81387 0.75601 0.59475 0.92009 0.99065 0.71832 0.15412 0.19869 0.17791 1.17434 0.81399 0.75499 0.55008 0.92521 0.95144 0.75996 0.01089 0.15459 0.22607 1.17439 0.81392 0.75980 0.56759 0.95166 0.95362 0.71194 0.07095 0.13035 0.19889 1.17451 0.81374 0.80738 0.23127 0.91817 0.74805 0.82056 0.15665 0.20748 0.07746 1.17451 0.81385 0.80750 0.17098 0.92122 0.82696 0.74510 0.14295 0.10428 0.16698 0.50245 0.16581 0.51511 0.21885 0.51221 0.19315 0.47460 0.12884 0.47354 0.12818 -2.9616 5.1182 1.4382 6.0857 -77.2187 -88.6515 -86.9659 -1.9857 7.5648 2.4131 7.0600 -4.3728 -2.6872 -1.9857 7.5648 2.4131 -50.3890 40.7891 -1.0576 3.4162 58.5632 33.1082 -4.6843 -10.8381 2.2351 11.1618 -2214.4850 -1041.4225 -174.5972 -102.4424 135.5359 31.5485 1.5661 0.1601 0.0027 -684.7774 -501.9962 -199.9872 50.0375 13.9622 -8.3853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0886999999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.253048 0.000000 2.329878 7.138327 0.000000 3.900514 6.438261 5.332352 0.000000 2.802161 7.100893 3.621307 2.284697 0.000000 7.109455 2.325801 7.514447 5.068017 6.304870 0.000000 2.982032 6.140368 4.097532 1.287668 1.288980 5.183551 0.000000 2.986410 4.828465 3.649825 2.377213 2.374884 4.288960 1.488083 0.000000 2.392341 5.054552 2.438840 3.624591 2.875947 5.141914 2.527040 1.418736 0.000000 5.013474 2.398884 5.152706 4.214993 4.726529 2.441052 3.770548 2.429715 2.842301 0.000000 4.304878 3.696672 4.861082 2.810411 3.552741 2.886720 2.468563 1.403829 2.467771 1.414735 0.000000 3.527685 4.182811 2.992899 4.788917 4.236631 4.885444 3.802393 2.429733 1.414748 2.446294 2.828006 0.000000 4.702658 2.773739 4.379952 5.030791 4.998213 3.709062 4.289880 2.806709 2.456651 1.416801 2.452755 1.409206 0.000000 1.392042 6.501717 1.248750 4.214993 2.823435 6.628035 3.040375 2.586926 1.502691 4.341460 3.869403 2.491660 3.802809 0.000000 6.457505 1.398940 6.628091 5.128412 5.996017 1.251841 4.954332 3.780598 4.334505 1.492776 2.490139 3.829691 2.546671 5.833726 0.000000 5.018185 4.061571 5.793814 2.523090 3.848750 2.574888 2.670308 2.175419 3.457582 2.181468 1.094007 3.921969 3.445671 4.758210 2.689180 0.000000 3.778868 4.834135 2.738752 5.741777 4.920396 5.851344 4.681504 3.417860 2.162401 3.442306 3.921941 1.094002 2.179793 2.653062 4.722385 5.015893 0.000000 5.622382 2.409860 5.080812 6.099312 6.064537 4.013855 5.381569 3.899365 3.449178 2.172022 3.437697 2.180733 1.092763 4.671318 2.763461 4.341975 2.524881 0.000000 0.995213 8.196454 2.434575 4.652428 3.307687 8.096881 3.759644 3.926988 3.264380 5.976524 5.275035 4.325050 5.583704 1.970449 7.433268 5.970322 4.398272 6.457218 0.000000 8.181698 0.994681 8.123312 7.084287 7.913964 2.405544 6.908708 5.672200 6.005273 3.260926 4.442881 5.174711 3.765945 7.467845 1.967141 4.618899 5.823591 3.368706 9.137455 0.000000 1.0460703 0.3890864 0.2966697 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= 155 155 155 156 156 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 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 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= 5050 NPrTT= 26895 LenC2= 4566 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.47D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -812.467067684998 -812.472931003026 -0.005863318028 -810.417107014509 2.055823988518 -812.578428502118 -2.161321487610 -812.828283294868 -0.249854792750 -812.421926238299 0.406357056570 -812.833849268454 -0.411923030155 -812.756133979588 0.077715288866 -812.907222212091 -0.151088232503 -812.911038457003 -0.003816244912 -812.911245775789 -0.000207318786 -812.911270254950 -0.000024479161 -812.911276542250 -0.000006287300 -812.911286025629 -0.000009483379 -812.911298387733 -0.000012362104 -812.911301258996 -0.000002871263 -812.911260198758 0.000041060238 -812.911260103182 0.000000095576 -812.911260179800 -0.000000076618 -812.911260301802 -0.000000122002 -812.911260347504 -0.000000045702 -812.911260349193 -0.000000001688 -812.911260349314 -0.000000000121 -812.911260349304 0.000000000010 -812.911260349328 -0.000000000024 -812.911260349 25 8.105928008227e+02 -3.844720052719e+03 1.252060147874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16518521e+00 2.01365538e+00 5.65831805e-01 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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008391362 0.004989915 0.027165047 -0.005163925 0.028392984 -0.000258030 0.010597311 0.010795115 -0.025730562 -0.023899370 -0.043676953 0.000349702 0.048818490 0.014933921 0.000264969 -0.011029853 -0.028489347 0.000361062 -0.001242847 -0.005527688 0.001060235 -0.027345373 0.015209119 -0.000536075 -0.002587252 0.004857439 0.003619726 0.005724352 0.005296008 0.000016430 -0.006107735 -0.013217725 -0.000516647 -0.002838833 0.005550471 -0.000650117 0.005433709 0.019178078 -0.001021656 0.021320201 -0.006129690 -0.002731886 -0.001977033 -0.006488823 0.000237908 0.000339757 -0.004737326 0.000001478 0.003644181 0.003301292 0.000159168 -0.007293569 -0.000943005 0.000184520 0.011684671 0.000685519 -0.002072088 -0.009685520 -0.003979304 0.000096816 0.048818490 0.013686991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.928367017239 -812.928759110448 -0.000392093209 -812.928744514510 0.000014595939 -812.928760658031 -0.000016143521 -812.928753843177 0.000006814854 -812.928762827021 -0.000008983844 -812.928761607742 0.000001219279 -812.928761689548 -0.000000081805 -812.928761641406 0.000000048142 -812.928761709782 -0.000000068376 -812.928761713708 -0.000000003926 -812.928761714729 -0.000000001021 -812.928761714802 -0.000000000073 -812.928761714809 -0.000000000007 -812.928761715 14 8.095053335732e+02 -3.804696502569e+03 1.232795138901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V -18.839026 -18.833661 -18.820105 -18.819355 -18.794436 -18.793490 -14.229443 -10.070058 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0.706712 0.712125 0.735242 0.765680 0.777729 0.788657 0.806137 0.807848 0.818533 0.846224 0.860027 0.878878 0.896975 0.931911 0.952741 0.962220 0.989949 1.000857 1.057435 1.068164 1.097354 1.126011 1.209816 1.282396 1.331081 1.412940 1.538058 1.551605 1.555778 1.657777 1.691558 1.740733 22.197142 22.430749 22.467497 22.530993 22.559152 22.632275 22.670077 22.734696 31.313867 41.422979 41.431809 41.433260 41.508061 41.513168 41.535636 29.116100 29.115905 29.116550 29.116730 29.116998 29.116891 22.046881 15.956549 15.956595 15.953313 15.953199 15.953793 15.952773 15.954061 15.954160 2.500615 2.510947 2.515608 2.822140 2.847265 2.851837 1.595773 1.788801 1.730134 1.907452 1.796239 1.955281 1.598414 1.969144 2.050322 1.779398 1.763169 1.767591 2.016523 2.175086 1.936813 2.368505 1.638031 1.580049 1.756597 1.786313 1.690649 1.510294 2.132295 2.084313 2.263739 2.383008 1.479980 1.628218 2.472730 2.363341 2.468157 2.383193 2.504208 2.415766 2.010785 1.762586 2.268150 2.205361 1.750336 1.696022 2.627184 1.953423 2.100125 2.020613 1.907070 2.053227 2.259113 2.431575 1.704659 2.420297 1.686234 1.917864 2.197963 1.467219 2.024812 1.631012 1.325203 1.933239 1.437672 1.403783 1.852156 1.641160 2.489963 2.355514 1.781874 1.892960 1.331223 1.968732 2.234369 2.018695 1.686011 2.128496 2.183653 2.082964 2.259557 2.838715 1.783819 2.366150 2.574749 2.094869 2.987059 2.607115 3.126920 2.662186 2.517797 2.319848 2.383056 2.592603 2.386867 2.380892 2.360419 2.542252 2.439884 2.367363 2.505806 2.524959 2.617571 2.706225 2.563102 3.045640 2.542252 2.555989 2.668722 2.756942 2.713586 2.916079 2.866060 2.776044 3.011745 2.947012 2.825722 2.844669 2.920399 3.039043 2.793276 2.925196 3.642054 3.034699 4.964748 4.800444 4.829453 5.227790 5.181004 5.324347 57.412376 57.408950 57.398669 57.403640 57.402345 57.394665 57.399348 57.384726 80.067447 105.855412 105.853550 105.851382 105.841826 105.841484 105.838868 8.095053335733D+02 PT1923.400S Sat Jun 3 14:38:56 2017 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 N C C C C C C C C H H H H H -0.384311 -0.427730 -0.195777 -0.180984 -0.166612 -0.228385 0.029234 0.239461 0.310260 0.300616 -0.498754 -0.321551 -0.333111 0.044721 0.125666 0.331739 0.266038 0.294640 0.396556 0.398281 0.00000 -18.79349 -14.22944 -10.07006 -10.06869 -10.00724 -9.98486 -9.97549 -9.96639 -9.96280 -9.96248 -1.12943 -1.04515 -1.04273 -0.97485 -0.96532 -0.96398 -0.85105 -0.77453 -0.75502 -0.67816 -0.66672 -0.60715 -0.58800 -0.56483 -0.52092 -0.50726 -0.48711 -0.47898 -0.46767 -0.45079 -0.43903 -0.43662 -0.43239 -0.43035 -0.41218 -0.39961 -0.37958 -0.37224 -0.35978 -0.35453 -0.30579 -0.30221 -0.29092 -0.28704 -0.28204 -0.27244 -0.26312 -0.25923 -0.25270 -0.15599 -0.13218 -0.08254 -0.07603 -0.02464 0.01304 0.02280 0.04054 0.06390 0.08889 0.10912 0.11483 0.12085 0.13397 0.13995 0.15647 0.17412 0.18618 0.19680 0.20277 0.21947 0.22770 0.24117 0.25564 0.26190 0.27578 0.29449 0.29545 0.30709 0.31895 0.32590 0.33308 0.34506 0.35158 0.36041 0.36516 0.38463 0.39404 0.40814 0.41339 0.42226 0.43976 0.46081 0.47768 0.48933 0.49853 0.52542 0.54565 0.56633 0.57421 0.58340 0.58827 0.60522 0.61152 0.62438 0.62803 0.63818 0.65673 0.67356 0.70671 0.71212 0.73524 0.76568 0.77773 0.78866 0.80614 0.80785 0.81853 0.84622 0.86003 0.87888 0.89698 0.93191 0.95274 0.96222 0.98995 1.00086 1.05743 1.06816 1.09735 1.12601 1.20982 1.28240 1.33108 1.41294 1.53806 1.55161 1.55578 1.65778 1.69156 1.74073 22.19714 22.43075 22.46750 22.53099 22.55915 22.63227 22.67008 22.73470 31.31387 41.42298 41.43181 41.43326 41.50806 41.51317 41.53564 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V -18.83903 -18.83366 -18.82010 -18.81935 -18.79444 -18.79349 -14.22944 -10.07006 -10.06869 -10.00724 -9.98486 -9.97549 -9.96639 -9.96280 -9.96248 -1.12943 -1.04515 -1.04273 -0.97485 -0.96532 -0.96398 -0.85105 -0.77453 -0.75502 -0.67816 -0.66672 -0.60715 -0.58800 -0.56483 -0.52092 -0.50726 -0.48711 -0.47898 -0.46767 -0.45079 -0.43903 -0.43662 -0.43239 -0.43035 -0.41218 -0.39961 -0.37958 -0.37224 -0.35978 -0.35453 -0.30579 -0.30221 -0.29092 -0.28704 -0.28204 -0.27244 -0.26312 -0.25923 -0.25270 -0.15599 -0.13218 -0.08254 -0.07603 -0.02464 0.01304 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13236 0.85937 0.95467 0.88877 1.05040 1.24172 1.15474 0.26372 0.46663 0.39287 1.13235 0.85939 0.95253 0.89145 1.01927 1.16291 1.26611 0.24015 0.39556 0.51492 1.13256 0.85912 0.97946 0.86237 1.23534 1.02850 1.10341 0.38453 0.29071 0.33585 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0.50861 0.20121 0.46899 0.13423 0.46935 0.13480 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 N C C C C C C C C H H H H H -0.405254 -0.434643 -0.211837 -0.179151 -0.179749 -0.227064 0.022283 0.302416 0.236947 0.289661 -0.467209 -0.337600 -0.324770 0.111313 0.125503 0.318773 0.277590 0.290181 0.396771 0.395842 0.00000 -1.06669225e+00 1.54405769e+00 3.58653880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7113 3.9246 0.9116 4.8564 -73.6680 -93.3157 -87.0154 -4.7182 7.9524 4.6348 10.9984 -8.6494 -2.3490 -4.7182 7.9524 4.6348 -35.6603 13.6706 -7.5167 -13.9279 34.5923 26.8702 -0.8778 -7.8502 -2.3534 10.8688 -2147.0421 -1130.2326 -171.4907 -156.2712 131.3952 -30.3821 65.8290 -19.0661 41.8887 -787.4915 -504.9415 -220.0512 54.2675 17.0464 -3.0472 0 -812.9287617 9.668E-9 1.022E-4 8.1770246,-6.4305838,-1.7464408,-3.50789,5.9123792,3.4458235 C01 [X(C8H5N1O6)] -1.0666922 1.5440577 0.3586539 @ 0.000022155 0.000061049 -0.000151483 -0.000137359 0.000098234 -0.000063127 -0.000005335 0.000039887 -0.000033102 0.000034637 0.000141256 -0.000039656 -0.000151500 0.000018126 0.000135382 0.000015540 0.000086970 -0.000086657 0.000190537 -0.000266200 -0.000115844 0.000095667 0.000272176 0.000034362 0.000102422 -0.000205732 -0.000007992 -0.000053145 -0.000153120 -0.000042061 -0.000105665 0.000021682 -0.000020514 -0.000119630 0.000148223 0.000015495 0.000077135 0.000074189 -0.000030239 -0.000070271 -0.000115344 0.000154665 0.000097378 -0.000195218 0.000204232 0.000025304 -0.000004316 0.000002056 0.000011283 -0.000008947 0.000001757 0.000003173 -0.000008174 0.000004099 -0.000054288 -0.000005746 0.000044894 0.000021961 0.000001002 -0.000006268 206.0886999999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000069122 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H5NO6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.0886999999999 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31291.inp" -scrdir="/scratch/" chk=000069122-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 000069122 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000286 0.000107 0.004508 0.001561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.463150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.4672330301 160 380 160 54 54 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 0 206.0886999999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.253049 0.000000 2.329878 7.138328 0.000000 3.900515 6.438261 5.332353 0.000000 2.802161 7.100894 3.621307 2.284697 0.000000 7.109455 2.325802 7.514448 5.068017 6.304870 0.000000 2.982032 6.140369 4.097533 1.287668 1.288980 5.183551 0.000000 2.986410 4.828465 3.649826 2.377213 2.374883 4.288960 1.488084 0.000000 2.392341 5.054553 2.438840 3.624591 2.875947 5.141914 2.527040 1.418736 0.000000 5.013474 2.398884 5.152706 4.214994 4.726529 2.441052 3.770549 2.429716 2.842301 0.000000 4.304878 3.696673 4.861082 2.810410 3.552741 2.886720 2.468563 1.403829 2.467771 1.414736 0.000000 3.527685 4.182811 2.992900 4.788917 4.236631 4.885443 3.802394 2.429733 1.414748 2.446294 2.828006 0.000000 4.702658 2.773739 4.379953 5.030792 4.998213 3.709062 4.289881 2.806710 2.456652 1.416801 2.452755 1.409206 0.000000 1.392042 6.501717 1.248750 4.214993 2.823435 6.628035 3.040376 2.586926 1.502690 4.341460 3.869403 2.491660 3.802809 0.000000 6.457506 1.398941 6.628092 5.128411 5.996016 1.251841 4.954332 3.780598 4.334506 1.492776 2.490140 3.829691 2.546671 5.833726 0.000000 5.018185 4.061572 5.793815 2.523091 3.848750 2.574888 2.670309 2.175419 3.457583 2.181468 1.094007 3.921969 3.445671 4.758211 2.689180 0.000000 3.778867 4.834135 2.738752 5.741777 4.920396 5.851344 4.681503 3.417860 2.162401 3.442306 3.921940 1.094002 2.179793 2.653061 4.722385 5.015893 0.000000 5.622382 2.409860 5.080812 6.099312 6.064537 4.013855 5.381569 3.899365 3.449178 2.172022 3.437697 2.180733 1.092763 4.671318 2.763461 4.341974 2.524881 0.000000 0.995213 8.196454 2.434575 4.652428 3.307687 8.096881 3.759645 3.926988 3.264380 5.976524 5.275035 4.325050 5.583705 1.970449 7.433268 5.970322 4.398272 6.457219 0.000000 8.181699 0.994681 8.123312 7.084287 7.913964 2.405544 6.908708 5.672200 6.005273 3.260926 4.442881 5.174711 3.765945 7.467844 1.967141 4.618898 5.823591 3.368706 9.137455 0.000000 C8H5NO6 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 0 206.0886999999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,7,2,6,1,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;;s8s10;s9;s10s12;s1s3s9;s2s6s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.0460702 0.3890864 0.2966697 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= 26895 LenC2= 4566 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.47D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -812.467652729525 -812.468848645570 -0.001195916045 -810.292823823431 2.176024822140 -812.508289621340 -2.215465797909 -812.621449045766 -0.113159424426 -812.786450803744 -0.165001757978 -812.820335042877 -0.033884239133 -812.907522831010 -0.087187788133 -812.926696457561 -0.019173626550 -812.928498204912 -0.001801747351 -812.928664551653 -0.000166346741 -812.928714528391 -0.000049976738 -812.928724998093 -0.000010469702 -812.928731208979 -0.000006210885 -812.928740826762 -0.000009617784 -812.928746576028 -0.000005749265 -812.928753549996 -0.000006973969 -812.928752071534 0.000001478463 -812.928753668167 -0.000001596633 -812.928753700824 -0.000000032658 -812.928753717187 -0.000000016363 -812.928753726208 -0.000000009021 -812.928753726792 -0.000000000584 -812.928753726810 -0.000000000019 -812.928753726818 -0.000000000008 -812.928753727 25 8.095053435219e+02 -3.804696436370e+03 1.232795106091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046412. 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= 12880 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= 9.09D-15 1.59D-09 XBig12= 4.37D+02 1.07D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.09D-15 1.59D-09 XBig12= 3.65D+02 5.77D+00. 60 vectors produced by pass 2 Test12= 9.09D-15 1.59D-09 XBig12= 1.18D+00 1.30D-01. 60 vectors produced by pass 3 Test12= 9.09D-15 1.59D-09 XBig12= 1.80D-03 4.16D-03. 58 vectors produced by pass 4 Test12= 9.09D-15 1.59D-09 XBig12= 4.29D-07 6.87D-05. 19 vectors produced by pass 5 Test12= 9.09D-15 1.59D-09 XBig12= 5.63D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.59D-09 XBig12= 8.44D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 320 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.033 3.087 128.622 4.544 7.725 55.398 335.613 36.143 320.548 38.684 48.137 113.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT835.200S Sat Jun 3 14:42:29 2017 -18.83903 -18.83366 -18.82010 -18.81935 -18.79444 -18.79349 -14.22944 -10.07006 -10.06869 -10.00725 -9.98486 -9.97549 -9.96639 -9.96280 -9.96248 -1.12943 -1.04515 -1.04273 -0.97485 -0.96532 -0.96398 -0.85105 -0.77453 -0.75502 -0.67816 -0.66672 -0.60715 -0.58800 -0.56483 -0.52092 -0.50726 -0.48711 -0.47897 -0.46767 -0.45078 -0.43904 -0.43662 -0.43239 -0.43035 -0.41218 -0.39961 -0.37959 -0.37224 -0.35978 -0.35453 -0.30579 -0.30221 -0.29092 -0.28704 -0.28204 -0.27244 -0.26312 -0.25923 -0.25270 -0.15599 -0.13219 -0.08254 -0.07603 -0.02464 0.01304 0.02280 0.04054 0.06389 0.08889 0.10912 0.11483 0.12086 0.13397 0.13995 0.15647 0.17413 0.18617 0.19680 0.20277 0.21943 0.22771 0.24118 0.25563 0.26190 0.27576 0.29449 0.29545 0.30707 0.31895 0.32592 0.33310 0.34504 0.35160 0.36040 0.36516 0.38462 0.39403 0.40814 0.41340 0.42227 0.43975 0.46082 0.47767 0.48934 0.49852 0.52543 0.54565 0.56633 0.57421 0.58340 0.58827 0.60523 0.61154 0.62438 0.62804 0.63819 0.65672 0.67356 0.70672 0.71211 0.73525 0.76567 0.77774 0.78866 0.80613 0.80785 0.81853 0.84622 0.86003 0.87888 0.89696 0.93191 0.95273 0.96221 0.98993 1.00083 1.05743 1.06814 1.09735 1.12607 1.20981 1.28238 1.33110 1.41294 1.53805 1.55161 1.55577 1.65776 1.69156 1.74073 22.19714 22.43075 22.46750 22.53099 22.55915 22.63227 22.67008 22.73469 31.31387 41.42298 41.43181 41.43326 41.50806 41.51317 41.53564 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 N C C C C C C C C H H H H H -0.405264 -0.434642 -0.211841 -0.179150 -0.179776 -0.227060 0.022304 0.302372 0.237002 0.289616 -0.467300 -0.337678 -0.324652 0.111369 0.125503 0.318814 0.277623 0.290146 0.396767 0.395846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O N C C C C C C C C -0.008498 -0.038796 -0.211841 -0.179150 -0.179776 -0.227060 0.022304 0.302372 0.237002 0.289616 -0.148485 -0.060055 -0.034506 0.111369 0.125503 0.00000 1.04373714e+00 -1.51748580e+00 5.08472850e-01 1.71032997e+02 3.08720606e+00 1.28621885e+02 4.54408559e+00 7.72489823e+00 5.53975494e+01 -6.6988 0.0008 0.0009 0.0010 1.6149 5.9188 30.1561 54.5994 71.0277 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 30.1452 54.5980 71.0261 93.9361 133.3914 145.8847 176.7712 204.5940 259.8848 280.7900 333.6914 367.2353 411.1193 449.3298 488.8236 518.5599 564.1033 575.7187 601.3746 614.4232 655.8777 660.9971 685.5746 713.8565 740.2105 747.5838 774.7268 865.3451 879.6270 963.9557 1001.9336 1014.1622 1039.4874 1068.4688 1139.7185 1161.3968 1166.1416 1222.1696 1259.0041 1316.8934 1331.3573 1375.8569 1383.1597 1412.6671 1488.7334 1567.4978 1619.8146 1647.3686 1650.4086 3165.2521 3176.6253 3189.2624 3527.5288 3534.6687 13.2708 12.8289 6.6079 12.5099 9.3880 5.6786 8.0195 7.0707 8.0648 8.3247 9.1754 9.5832 3.5654 6.1241 8.2128 3.0247 1.6599 3.2628 3.3980 1.5997 7.7375 3.6653 5.1065 5.3997 6.1790 8.4267 4.6281 6.1060 1.5558 1.4947 1.3942 5.3760 3.5012 2.5064 1.6214 1.5789 2.1459 9.1426 1.3841 2.1960 3.2934 5.1092 11.8622 5.7305 3.1267 8.7181 7.1444 9.6859 9.5570 1.0904 1.0927 1.0965 1.0644 1.0644 0.0071 0.0225 0.0196 0.0650 0.0984 0.0712 0.1476 0.1744 0.3209 0.3867 0.6020 0.7615 0.3551 0.7285 1.1562 0.4792 0.3112 0.6372 0.7240 0.3558 1.9611 0.9435 1.4141 1.6212 1.9947 2.7748 1.6366 2.6939 0.7093 0.8183 0.8246 3.2578 2.2290 1.6859 1.2409 1.2548 1.7193 8.0460 1.2926 2.2438 3.4394 5.6983 13.3709 6.7379 4.0830 12.6208 11.0445 15.4871 15.3374 6.4366 6.4967 6.5711 7.8034 7.8350 1.2214 0.8076 0.4409 1.4364 0.2739 0.3146 3.9848 0.6275 0.9307 0.5335 1.8682 6.3298 5.6860 45.4529 9.1797 50.4961 37.5620 17.9278 6.0797 176.2639 17.2035 27.5905 24.7326 82.7087 24.8928 18.9314 9.9589 4.4252 30.8648 21.4327 1.2185 241.6828 266.6647 36.7280 78.0986 75.3028 21.2524 165.0390 4.5017 130.3151 17.1309 68.5424 79.0684 32.0782 24.5061 6.6900 9.0997 446.2929 42.2185 0.3348 9.0959 0.4807 59.2256 63.1620 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.11 0.31 -0.29 0.00 0.01 -0.10 0.09 -0.31 0.35 -0.15 -0.11 0.41 0.22 0.16 -0.33 -0.02 0.00 0.00 0.01 0.01 0.04 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.01 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