Gaussian 09 GINC-KIMIK2021 CBGUSER 000068139 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18665.inp" -scrdir="/scratch/" chk=000068139.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 000068139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 6 7 7 8 9 10 6 10 9 14 8 11 15 11 7 11 8 12 9 10 13 1.3803 1.3745 1.3739 0.9729 1.2255 1.3502 0.981 1.219 1.3388 1.4627 1.482 1.0836 1.4829 1.3382 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 11 1 1 7 6 6 8 3 3 7 2 2 8 1 1 9 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 14 15 7 11 11 8 12 12 7 9 9 8 10 10 9 13 13 5 6 6 117.6885 107.9396 112.0686 124.4229 117.4615 118.1157 118.3506 124.0799 117.5695 121.2846 122.1253 116.5901 118.1464 123.8619 117.9918 124.9562 110.7699 124.2739 125.7095 109.6857 124.6048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 14 14 15 15 1 1 11 11 1 1 7 7 6 6 12 12 3 3 7 7 2 2 8 8 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 10 10 9 9 11 11 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 7 11 9 13 8 10 5 6 8 12 8 12 4 5 4 5 3 9 3 9 2 10 2 10 1 13 1 13 0.0378 -179.9317 -0.0399 179.9637 179.9875 0.0157 0.0007 179.9959 -0.0048 -179.9909 179.9645 -0.0216 -0.0091 179.9861 -179.9806 0.0147 -179.9775 -0.0265 0.0095 179.9605 0.002 179.9754 -179.9486 0.0248 179.9802 -0.0238 0.0085 -179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2595 LenP2D= 9548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.16D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00998 0.01259 0.01342 0.01623 0.01833 0.02002 0.02037 0.02073 0.02337 0.02351 0.02509 0.02692 0.12087 0.16023 0.16116 0.16634 0.23073 0.24120 0.24257 0.25000 0.25000 0.25106 0.25205 0.27457 0.32890 0.33823 0.35621 0.35982 0.36656 0.46705 0.48485 0.50545 0.51896 0.52764 0.54064 0.54525 0.58730 0.88940 0.95142 RFO step: Lambda=-4.07301445D-06. 1 2 3 0.00105104 0.00000110 0.00000000 0.00000107 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.63003 2.63957 2.62207 1.87391 2.39865 2.62636 1.88180 2.36620 2.59870 2.82118 2.78133 2.06643 2.81892 2.60643 2.06501 2.05685 1.96203 1.90456 2.13466 2.00886 2.13966 2.14276 2.07544 2.06499 2.15596 2.15867 1.96855 2.00878 2.16053 2.11388 2.14967 1.93908 2.19443 2.15775 1.96837 2.15706 0.00001 -3.14159 0.00000 3.14157 -3.14154 0.00005 -0.00012 -3.14146 0.00003 -3.14158 -3.14156 0.00002 -0.00008 -3.14143 3.14150 0.00016 -3.14155 -0.00006 0.00006 3.14155 -0.00005 3.14155 -3.14153 0.00006 3.14156 -0.00001 -0.00003 3.14158 0.00027 0.00002 0.00007 -0.00028 -0.00023 0.00031 -0.00013 -0.00020 0.00010 -0.00078 -0.00003 -0.00016 -0.00004 -0.00044 -0.00001 -0.00021 -0.00014 -0.00017 0.00009 0.00005 -0.00014 -0.00029 -0.00007 0.00036 0.00010 -0.00041 0.00031 0.00018 0.00002 -0.00020 0.00030 -0.00025 -0.00005 -0.00027 0.00008 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00036 0.00007 -0.00009 0.00035 0.00072 0.00051 0.00028 -0.00014 -0.00104 -0.00122 0.00010 -0.00047 -0.00018 -0.00032 -0.00019 -0.00010 -0.00066 -0.00012 -0.00030 0.00042 0.00017 -0.00185 0.00168 0.00029 -0.00051 0.00023 0.00013 -0.00031 0.00019 -0.00028 -0.00001 0.00029 -0.00146 0.00104 0.00041 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00039 -0.00014 0.00014 -0.00044 -0.00034 0.00027 -0.00061 -0.00027 0.00047 -0.00165 0.00067 -0.00050 0.00018 -0.00063 0.00024 -0.00077 -0.00075 -0.00119 0.00065 0.00018 -0.00083 -0.00114 0.00011 0.00103 0.00034 -0.00134 0.00100 0.00065 0.00041 -0.00106 0.00132 -0.00130 -0.00002 -0.00013 -0.00038 0.00051 -0.00004 -0.00005 0.00003 0.00008 -0.00003 -0.00002 0.00052 -0.00056 -0.00008 -0.00005 -0.00006 -0.00003 0.00050 -0.00058 0.00048 -0.00059 -0.00027 0.00018 -0.00030 0.00015 0.00028 0.00027 -0.00017 -0.00019 0.00008 0.00002 0.00010 0.00003 0.00089 0.00022 0.00020 -0.00054 0.00001 0.00099 -0.00010 0.00001 0.00033 -0.00270 -0.00055 -0.00040 -0.00029 -0.00081 -0.00008 -0.00096 -0.00084 -0.00184 0.00053 -0.00012 -0.00041 -0.00097 -0.00173 0.00270 0.00062 -0.00186 0.00123 0.00078 0.00010 -0.00087 0.00104 -0.00131 0.00027 -0.00159 0.00067 0.00092 -0.00006 -0.00007 0.00005 0.00009 -0.00004 -0.00002 0.00049 -0.00052 -0.00006 -0.00003 -0.00005 -0.00002 0.00047 -0.00055 0.00046 -0.00056 -0.00025 0.00018 -0.00028 0.00015 0.00026 0.00024 -0.00017 -0.00019 0.00007 0.00002 0.00009 0.00004 2.63092 2.63979 2.62228 1.87337 2.39866 2.62736 1.88170 2.36621 2.59904 2.81849 2.78078 2.06603 2.81863 2.60562 2.06493 2.05588 1.96118 1.90272 2.13520 2.00874 2.13925 2.14178 2.07371 2.06770 2.15659 2.15682 1.96978 2.00955 2.16062 2.11301 2.15072 1.93777 2.19470 2.15617 1.96904 2.15798 -0.00005 3.14152 0.00004 -3.14153 -3.14158 0.00003 0.00037 3.14120 -0.00003 3.14157 3.14158 0.00000 0.00038 3.14121 -3.14123 -0.00040 3.14139 0.00012 -0.00022 -3.14148 0.00022 -3.14139 3.14148 -0.00013 -3.14156 0.00001 0.00005 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000781 0.000184 0.004662 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.128525e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 4 5 6 6 7 7 8 9 10 6 10 9 14 8 11 15 11 7 11 8 12 9 10 13 1.3917 1.3968 1.3875 0.9916 1.2693 1.3898 0.9958 1.2521 1.3752 1.4929 1.4718 1.0935 1.4917 1.3793 1.0928 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-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 6 9 11 1 1 7 6 6 8 3 3 7 2 2 8 1 1 9 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 14 15 7 11 11 8 12 12 7 9 9 8 10 10 9 13 13 5 6 6 117.8486 112.4158 109.1234 122.3072 115.0993 122.5935 122.7709 118.9137 118.3154 123.5276 123.6829 112.7895 115.0944 123.789 121.1166 123.1673 111.1012 125.7315 123.6302 112.7793 123.5905 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 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 10 10 6 6 14 14 15 15 1 1 11 11 1 1 7 7 6 6 12 12 3 3 7 7 2 2 8 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 10 10 9 9 11 11 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 7 11 9 13 8 10 5 6 8 12 8 12 4 5 4 5 3 9 3 9 2 10 2 10 1 13 1 0.0004 180.0 -0.0002 -180.0011 -179.9971 0.0028 -0.0068 180.0075 0.0016 180.0006 180.002 0.0009 -0.0048 180.0095 -180.0052 0.0092 180.0027 -0.0033 0.0037 -180.0023 -0.0026 -180.0026 180.0034 0.0034 -180.0019 -0.0008 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.674302 0.000000 4.053119 2.788056 0.000000 2.554478 6.172528 5.834867 0.000000 3.571685 6.418432 5.052880 2.286962 0.000000 1.380253 4.159003 3.540936 2.300668 2.377144 0.000000 2.405530 3.774000 2.363162 3.536543 2.791566 1.338773 0.000000 2.827652 2.451230 1.225491 4.720917 4.271885 2.423448 1.482033 0.000000 2.405814 1.373875 2.373494 4.834714 5.066969 2.785438 2.522442 1.482874 0.000000 1.374527 2.393160 3.543793 3.928785 4.726998 2.357443 2.778040 2.419193 1.338219 0.000000 2.430383 5.620850 4.765315 1.350163 1.219002 1.462732 2.403659 3.767488 4.247018 3.685145 0.000000 3.402627 4.643957 2.621376 3.975637 2.547725 2.142975 1.083614 2.203903 3.498104 3.861187 2.664378 0.000000 2.027693 2.723744 4.493178 4.415988 5.585249 3.277497 3.848864 3.440457 2.142082 1.080946 4.458072 4.932431 0.000000 3.799384 0.972931 3.740183 6.353701 6.916576 4.568366 4.434674 3.258583 1.912476 2.426307 5.998386 5.390556 2.340960 0.000000 3.535294 7.145474 6.665908 0.981009 2.431585 3.180907 4.320338 5.599195 5.800192 4.909413 1.944379 4.588159 5.369260 7.334618 0.000000 2.5149610 0.7310155 0.5663860 -10.06397 -10.01087 -9.99855 -9.99809 -9.99554 -9.94001 -1.07391 -1.05667 -1.02200 -0.98028 -0.96943 -0.78104 -0.76095 -0.66605 -0.63834 -0.58295 -0.56520 -0.51510 -0.49290 -0.46126 -0.45702 -0.43483 -0.42319 -0.40614 -0.38160 -0.37545 -0.36978 -0.35780 -0.34656 -0.33083 -0.30595 -0.27386 -0.26399 -0.22463 -0.20772 -0.11913 -0.07449 -0.00411 -0.00356 0.02312 0.05393 0.06962 0.08118 0.11569 0.13133 0.15132 0.19143 0.19881 0.21696 0.22160 0.23426 0.25486 0.25506 0.26994 0.28570 0.29788 0.30712 0.32528 0.35057 0.35223 0.37088 0.37888 0.38136 0.41289 0.41492 0.45568 0.45901 0.48163 0.51371 0.54296 0.56371 0.57962 0.58938 0.61979 0.63282 0.65751 0.67788 0.71619 0.72650 0.75396 0.76162 0.79730 0.79926 0.82382 0.82593 0.84795 0.86344 0.91984 0.93948 0.94900 0.99751 1.00810 1.04421 1.06724 1.15094 1.30210 1.30897 1.57520 1.64701 1.68634 1.70339 1.72532 22.23303 22.41760 22.50786 22.54517 22.61906 22.69440 41.44357 41.46408 41.48775 41.51576 41.55845 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 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0.00053 -0.40542 -0.20410 0.00103 0.49653 0.00137 0.23809 -0.11256 0.00200 0.13811 -0.51964 0.26611 -0.10053 0.04628 0.00575 0.09455 0.07762 0.00066 -0.18053 -0.00092 -0.21831 -0.97609 0.00169 -0.10969 -0.27583 0.00433 0.41297 -0.74659 -0.01242 -0.25755 1.59649 -0.27413 0.05374 0.24202 0.97533 -0.40056 -0.26821 -0.09260 -0.26353 -0.54941 0.37910 -0.27808 0.20879 0.22699 -0.21281 0.25112 -0.01886 0.03075 -0.06358 0.04969 -0.00885 0.04658 -0.00359 -0.00130 -0.00471 -0.00413 0.00045 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13229 0.85935 0.95404 0.87417 1.07914 1.12853 1.24892 0.20067 0.26308 0.43539 1.13232 0.85937 0.95697 0.89018 1.04713 1.09316 1.31928 0.29151 0.25866 0.50977 1.13248 0.85918 0.97626 0.84550 1.25240 1.17232 0.96674 0.34862 0.29064 0.34249 1.13229 0.85940 0.95435 0.87104 1.05900 1.15773 1.25995 0.24341 0.34957 0.50239 1.13249 0.85918 0.97646 0.84234 1.25645 1.11611 1.02490 0.37672 0.25727 0.36159 1.17432 0.81391 0.77577 0.29854 0.92985 0.80767 0.84928 -0.02080 -0.02084 0.21353 1.17434 0.81395 0.75596 0.55450 0.91619 0.96922 0.75137 0.06003 0.16099 0.21752 1.17445 0.81396 0.78737 0.29218 0.91161 0.88529 0.74758 0.01825 0.05713 0.17448 1.17431 0.81401 0.76963 0.27720 0.79198 0.96354 0.82967 0.00841 -0.03009 0.21001 1.17425 0.81410 0.75703 0.45440 0.76046 0.98458 0.87497 0.09555 0.14471 0.24405 1.17447 0.81395 0.80808 0.14212 0.92255 0.83377 0.75590 0.15654 0.07498 0.16022 0.50323 0.18304 0.51584 0.22246 0.49436 0.14711 0.47664 0.13117 1.7946 5.5263 0.0012 5.8103 -60.1217 -62.9048 -61.4998 -9.5928 0.0007 0.0088 1.3871 -1.3960 0.0090 -9.5928 0.0007 0.0088 62.6158 21.1597 -0.0025 -18.0569 69.6273 0.0194 1.9854 -2.8623 0.0090 -0.0025 -1395.3062 -501.8337 -56.9682 12.0629 0.0380 -62.3682 0.0190 0.0057 -0.0091 -348.1164 -273.8315 -98.5663 0.0900 -0.0292 5.1170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.727109 0.000000 4.185603 2.791337 0.000000 2.621465 6.295361 6.058182 0.000000 3.607195 6.499222 5.230971 2.329598 0.000000 1.391749 4.189417 3.662528 2.401467 2.421786 0.000000 2.423607 3.722138 2.416846 3.692762 2.928711 1.375175 0.000000 2.916316 2.430252 1.269313 4.897351 4.399877 2.499690 1.471814 0.000000 2.441600 1.387542 2.436503 4.943103 5.135589 2.802544 2.468255 1.491709 0.000000 1.396801 2.440553 3.669246 4.016836 4.797679 2.388356 2.780171 2.500816 1.379265 0.000000 2.434840 5.680170 4.932824 1.389812 1.252140 1.492906 2.516283 3.883756 4.292703 3.723104 0.000000 3.400321 4.622742 2.693274 4.078040 2.634774 2.130957 1.093508 2.211061 3.473048 3.873250 2.724700 0.000000 2.060144 2.801749 4.624571 4.493128 5.656775 3.319336 3.864805 3.529608 2.203827 1.092754 4.494724 4.956003 0.000000 3.935301 0.991630 3.777825 6.556697 7.073114 4.679416 4.454870 3.300609 1.989461 2.543120 6.134876 5.432110 2.488972 0.000000 3.615408 7.269174 6.860717 0.995805 2.411661 3.260783 4.452790 5.753227 5.906026 5.011547 1.957039 4.654287 5.475798 7.549910 0.000000 2.4377059 0.6984885 0.5429222 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2585 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.28D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -606.130259520013 -606.082606222899 0.047653297115 -606.092230123658 -0.009623900759 -604.201791595588 1.890438528070 -606.251093142872 -2.049301547285 -606.314161554217 -0.063068411345 -606.330949261574 -0.016787707356 -606.389061383670 -0.058112122096 -606.393678801592 -0.004617417922 -606.395125755834 -0.001446954242 -606.395201756442 -0.000076000607 -606.395241152820 -0.000039396378 -606.395242216464 -0.000001063644 -606.395270750339 -0.000028533874 -606.395270668336 0.000000082003 -606.395270812201 -0.000000143865 -606.395270842271 -0.000000030071 -606.395270871347 -0.000000029076 -606.395270871616 -0.000000000269 -606.395270871636 -0.000000000020 -606.395270871637 -0.000000000002 -606.395270871635 0.000000000002 -606.395270872 22 6.046972125943e+02 -2.603627412553e+03 8.024043573636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667683. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06032208e-01 2.17420347e+00 4.77263151e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.013611276 0.000725162 0.000006806 -0.003673378 -0.014394933 -0.000017552 -0.042350391 -0.051154672 -0.000008179 0.013234992 0.028902783 0.000001693 0.024458944 -0.042552857 0.000018548 0.013505944 0.003135992 0.000009502 -0.042235625 -0.001752741 -0.000031617 0.024406138 0.021303565 0.000053180 0.002071676 -0.025772329 -0.000002789 0.008989432 0.031348895 -0.000020736 -0.016837333 0.027723951 -0.000032565 0.004764312 -0.002855855 0.000000834 -0.000941252 0.009895238 0.000002876 -0.010944330 0.016667359 0.000012838 0.011939594 -0.001219557 0.000007161 0.051154672 0.018086526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.410570961044 -606.410602367712 -0.000031406667 -606.410590361229 0.000012006483 -606.410617909045 -0.000027547816 -606.410625669007 -0.000007759963 -606.410625873809 -0.000000204802 -606.410625906322 -0.000000032512 -606.410625907989 -0.000000001667 -606.410625908568 -0.000000000579 -606.410625908622 -0.000000000055 -606.410625908629 -0.000000000006 -606.410625909 11 6.038772022183e+02 -2.580598095570e+03 7.914250096568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25666280. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.873453 -18.837982 -18.830030 -18.793934 -18.753685 -10.071682 -10.023096 -10.009221 -10.005328 -10.004405 -9.948720 -1.063332 -1.042694 -1.011799 -0.965915 -0.946583 -0.772249 -0.757308 -0.659416 -0.635065 -0.580786 -0.560321 -0.509568 -0.496172 -0.456122 -0.452838 -0.436675 -0.414048 -0.403565 -0.378104 -0.375747 -0.368093 -0.361550 -0.339832 -0.328530 -0.302667 -0.271114 -0.263664 -0.226545 -0.211006 -0.130549 -0.085090 -0.020787 -0.013389 0.015465 0.042985 0.058461 0.075693 0.100848 0.120597 0.136901 0.172925 0.183399 0.201642 0.220442 0.222840 0.252572 0.256768 0.264799 0.272087 0.286256 0.306655 0.308905 0.330581 0.353364 0.367378 0.373096 0.383712 0.395421 0.411201 0.423234 0.434795 0.453526 0.507101 0.517036 0.550067 0.562117 0.579843 0.614633 0.621053 0.650300 0.669002 0.710119 0.720357 0.729651 0.757272 0.787612 0.788602 0.811323 0.819094 0.830606 0.862004 0.910248 0.929805 0.938123 0.998643 1.001851 1.060282 1.067881 1.136887 1.268533 1.299549 1.565251 1.632542 1.685253 1.690037 1.714132 22.219339 22.410637 22.494751 22.533365 22.587751 22.672720 41.433374 41.453845 41.481086 41.509028 41.551584 29.115059 29.115818 29.116537 29.117090 29.117376 15.956900 15.955154 15.955601 15.955572 15.956158 15.952747 2.521221 2.565490 2.586349 2.844260 2.643130 1.841673 1.876456 1.836953 1.793954 2.025593 1.770536 1.677191 1.824410 1.368764 1.465126 2.438138 1.618159 1.760014 1.841290 2.360695 2.359541 2.387791 1.724637 2.345189 2.384870 1.768839 2.501795 2.084109 2.408412 2.130847 1.898526 2.253059 1.897045 1.655557 2.178171 2.229886 1.815024 2.444916 2.089961 2.147379 1.841431 1.589786 2.722797 1.747565 1.239396 1.241931 1.240703 1.772421 1.958638 1.608692 1.332031 2.492770 2.037325 1.409898 2.007487 2.647391 1.467777 2.082226 1.414629 2.959533 2.797211 1.921085 2.341046 3.156281 2.529964 2.197534 2.447763 2.631121 2.490444 2.654371 2.506578 2.774580 2.709537 2.785642 2.508522 2.650800 2.399729 2.707490 2.676126 2.947721 2.929258 2.860252 2.806637 2.819438 2.863544 2.755703 2.822990 2.720808 2.783848 3.097108 2.771074 4.912098 5.173208 5.102376 5.182398 5.243989 57.410515 57.409958 57.399425 57.390979 57.395749 57.386875 105.853722 105.845830 105.845785 105.841991 105.843166 6.038772022183D+02 PT276.800S Thu Jun 1 15:57:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O 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3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C H H H H -0.187965 -0.374129 -0.207567 -0.397112 -0.218314 0.190977 -0.348731 0.163963 0.187706 -0.282425 0.152746 0.300550 0.262490 0.363155 0.394654 0.00000 5.95152526e-01 2.23376895e+00 3.42981986e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5127 5.6777 0.0009 5.8757 -59.8146 -63.4823 -62.1176 -11.0323 -0.0016 0.0000 1.9902 -1.6775 -0.3128 -11.0323 -0.0016 0.0000 58.4146 23.0442 -0.0274 -19.2922 72.8511 0.0004 1.8043 -2.8070 -0.0042 -0.0064 -1427.8788 -519.2937 -58.1534 -20.4308 -0.0017 -82.1256 -0.0330 0.0041 -0.0417 -368.6826 -287.7753 -102.0390 -0.0107 -0.0150 0.7026 0 -606.4106259 7.545E-9 3.17E-4 1.4796981,-1.2471715,-0.2325265,-8.2022648,-0.001161,0.000005 C01 [X(C6H4O5)] 0.5951525 2.2337689 0.000343 @ 0.000057826 0.000567939 -0.000000017 -0.000216242 0.000263673 -0.000001185 -0.000018602 0.000316496 -0.000004422 0.000351506 0.000306558 0.000008167 0.000079095 0.000268254 0.000011623 0.000720030 -0.000075730 0.000008122 -0.000121364 -0.000716497 -0.000004369 0.000440068 0.000138918 0.000012764 -0.000156576 0.000309236 -0.000003634 -0.000288557 -0.000762506 0.000000587 -0.001076795 -0.000537950 -0.000028536 0.000127557 0.000227379 -0.000000118 0.000099172 0.000012123 0.000000116 0.000144318 -0.000245902 0.000000516 -0.000141436 -0.000071989 0.000000385 152.06119999999999 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000068139 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28742.inp" -scrdir="/scratch/" chk=000068139-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 000068139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001077 0.000315 0.004511 0.001254 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.645003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.8852413206 118 280 118 40 40 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.727110 0.000000 4.185603 2.791336 0.000000 2.621466 6.295361 6.058183 0.000000 3.607195 6.499222 5.230972 2.329598 0.000000 1.391750 4.189417 3.662528 2.401468 2.421786 0.000000 2.423607 3.722138 2.416846 3.692762 2.928711 1.375175 0.000000 2.916316 2.430251 1.269313 4.897351 4.399877 2.499690 1.471814 0.000000 2.441600 1.387541 2.436503 4.943104 5.135589 2.802545 2.468255 1.491708 0.000000 1.396801 2.440553 3.669246 4.016837 4.797679 2.388356 2.780172 2.500817 1.379266 0.000000 2.434841 5.680171 4.932825 1.389812 1.252140 1.492906 2.516284 3.883757 4.292703 3.723105 0.000000 3.400321 4.622742 2.693275 4.078039 2.634775 2.130957 1.093507 2.211061 3.473048 3.873250 2.724700 0.000000 2.060144 2.801749 4.624571 4.493128 5.656775 3.319337 3.864806 3.529608 2.203827 1.092754 4.494725 4.956003 0.000000 3.935300 0.991631 3.777825 6.556698 7.073115 4.679416 4.454871 3.300609 1.989461 2.543120 6.134876 5.432110 2.488971 0.000000 3.615407 7.269174 6.860717 0.995804 2.411661 3.260782 4.452790 5.753227 5.906026 5.011546 1.957039 4.654287 5.475798 7.549909 0.000000 C6H4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:7,10,8,9,6,11,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,10.1/rA:15OOO1OO1C3C3C3C3C3C3HHHH/rB:;;;;s1;s6;s3s7;s2s8;s1s9;s4s5s6;s7;s10;s2;s4;/rC:;;;;;;;;;;;;;;; 2.4377063 0.6984883 0.5429221 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= 2775 NPrTT= 14778 LenC2= 2585 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.28D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -606.129020752683 -606.072321190112 0.056699562571 -606.099182779234 -0.026861589122 -603.984374993600 2.114807785634 -606.233560817749 -2.249185824149 -606.321735790921 -0.088174973172 -606.277103506125 0.044632284796 -606.406381089519 -0.129277583394 -606.408668414266 -0.002287324747 -606.410453464501 -0.001785050235 -606.410582114984 -0.000128650483 -606.410630069942 -0.000047954958 -606.410630801192 -0.000000731251 -606.410628341388 0.000002459804 -606.410627588842 0.000000752546 -606.410628457389 -0.000000868547 -606.410628451601 0.000000005788 -606.410628475420 -0.000000023819 -606.410628475728 -0.000000000309 -606.410628475729 -0.000000000001 -606.410628475736 -0.000000000007 -606.410628476 21 6.038771587553e+02 -2.580597958695e+03 7.914249301430e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25666472. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25654590. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.50D-15 2.08D-09 XBig12= 3.48D+02 1.33D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.50D-15 2.08D-09 XBig12= 2.11D+02 3.82D+00. 45 vectors produced by pass 2 Test12= 6.50D-15 2.08D-09 XBig12= 8.63D-01 1.62D-01. 45 vectors produced by pass 3 Test12= 6.50D-15 2.08D-09 XBig12= 1.05D-03 5.16D-03. 41 vectors produced by pass 4 Test12= 6.50D-15 2.08D-09 XBig12= 4.93D-07 1.04D-04. 13 vectors produced by pass 5 Test12= 6.50D-15 2.08D-09 XBig12= 4.08D-11 9.55D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 2.08D-09 XBig12= 4.66D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 236 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.469 5.119 96.225 0.000 -0.010 33.188 260.562 66.620 270.608 -0.008 -0.037 47.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.100S Thu Jun 1 15:59:39 2017 -18.87345 -18.83798 -18.83003 -18.79393 -18.75369 -10.07168 -10.02310 -10.00922 -10.00533 -10.00441 -9.94872 -1.06333 -1.04269 -1.01180 -0.96592 -0.94658 -0.77225 -0.75731 -0.65942 -0.63507 -0.58079 -0.56032 -0.50957 -0.49617 -0.45612 -0.45284 -0.43668 -0.41405 -0.40357 -0.37810 -0.37575 -0.36809 -0.36155 -0.33983 -0.32853 -0.30267 -0.27111 -0.26366 -0.22655 -0.21101 -0.13055 -0.08509 -0.02079 -0.01339 0.01547 0.04298 0.05846 0.07569 0.10085 0.12059 0.13690 0.17292 0.18340 0.20164 0.22044 0.22282 0.25257 0.25676 0.26480 0.27207 0.28625 0.30665 0.30890 0.33058 0.35337 0.36736 0.37309 0.38371 0.39540 0.41120 0.42323 0.43479 0.45353 0.50710 0.51703 0.55007 0.56212 0.57984 0.61463 0.62106 0.65030 0.66901 0.71012 0.72035 0.72965 0.75727 0.78761 0.78860 0.81132 0.81909 0.83061 0.86200 0.91025 0.92980 0.93812 0.99863 1.00184 1.06028 1.06787 1.13689 1.26853 1.29955 1.56525 1.63254 1.68526 1.69004 1.71413 22.21934 22.41064 22.49475 22.53336 22.58775 22.67272 41.43337 41.45384 41.48109 41.50903 41.55158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C H H H H -0.187949 -0.374127 -0.207563 -0.397114 -0.218311 0.190932 -0.348716 0.163960 0.187735 -0.282454 0.152747 0.300557 0.262491 0.363155 0.394656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.187949 -0.010972 -0.207563 -0.002458 -0.218311 0.190932 -0.048159 0.163960 0.187735 -0.019963 0.152747 0.00000 -6.20887056e-01 -2.22675976e+00 3.42843572e-04 1.24469143e+02 5.11949045e+00 9.62250254e+01 -2.02482038e-04 -1.01435810e-02 3.31884408e+01 -11.4459 0.0011 0.0013 0.0015 6.4359 11.1617 54.2164 91.5912 154.5373 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 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 54.1828 91.5897 154.5368 165.4447 297.3828 312.6760 326.9869 380.5825 394.1891 410.6516 491.0248 497.6963 570.5155 574.8579 625.2448 696.8425 720.8795 730.6151 746.1208 800.8755 872.4639 914.3799 1007.8369 1078.1358 1110.4076 1143.9932 1208.0424 1256.6872 1309.5826 1358.2410 1408.6180 1558.4751 1569.7265 1615.6372 1637.1318 3183.6623 3185.4753 3519.8239 3553.7021 10.3437 8.1273 6.2354 8.3121 7.7948 3.9741 9.6776 1.2533 8.8442 3.4010 10.3351 3.9080 5.8068 5.5908 1.3818 6.0756 6.0937 5.2070 6.7680 1.4007 4.6025 1.4542 4.7865 2.3324 2.3829 3.9194 1.6867 1.6487 2.0085 3.4782 2.9135 9.2092 8.9805 7.7631 9.5598 1.0940 1.0934 1.0644 1.0663 0.0179 0.0402 0.0877 0.1340 0.4061 0.2289 0.6096 0.1070 0.8097 0.3379 1.4681 0.5703 1.1136 1.0885 0.3183 1.7382 1.8658 1.6376 2.2199 0.5293 2.0641 0.7164 2.8645 1.5974 1.7311 3.0222 1.4502 1.5341 2.0295 3.7806 3.4060 13.1786 13.0376 11.9392 15.0962 6.5330 6.5371 7.7694 7.9338 0.0509 1.6767 1.6999 0.1358 4.9913 0.1805 2.8382 151.5482 8.6722 13.5025 1.1143 14.4424 37.6075 51.1751 142.9898 10.8620 11.0452 11.1355 15.9485 37.3576 56.2809 31.4618 100.3439 242.6430 226.5078 99.0237 2.8181 47.7712 33.0976 57.0862 9.7441 176.9852 69.4490 159.5366 162.5238 3.0622 9.1653 59.5797 52.5456 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.28 0.00 0.00 0.52 0.00 0.00 -0.46 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.28 0.00 0.00 -0.21 0.00 0.00 0.49 0.00 0.00 -0.37 0.00 0.00 0.42 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 0.20 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 0.54 0.00 0.00 0.39 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.32 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 -0.22 0.00 0.00 -0.47 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 -0.67 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 0.25 0.07 -0.22 0.00 0.06 0.18 0.00 -0.21 0.07 0.00 -0.29 0.19 0.00 0.34 0.15 0.00 0.00 -0.24 0.00 -0.08 -0.18 0.00 -0.09 -0.03 0.00 0.04 0.01 0.00 0.12 -0.08 0.00 0.03 -0.01 0.00 -0.18 -0.22 0.00 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