Gaussian 09 GINC-KIMIK2031 CBGUSER 000167497 EM64L-G09RevD.01 9-Sep-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 60.0089 0 1 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12529.inp" -scrdir="/scratch/" chk=000167497.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 000167497 1 2 3 4 5 6 7 8 16 16 16 12 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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 1 1 2 2 3 4 4 3 4 4 7 8 5 6 1.4539 1.4209 1.42 0.9722 0.9725 1.0945 1.0953 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 3 4 1 1 1 1 2 2 5 1 2 3 4 4 4 4 4 4 4 7 8 2 5 6 5 6 6 105.3001 107.1104 95.8786 111.0861 109.2602 110.3414 107.8013 109.1035 109.1927 estimate D2E/DX2|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 4 3 3 3 7 7 7 1 1 1 1 2 2 2 3 4 4 4 4 4 4 8 2 5 6 1 5 6 99.701 180.0 -61.1961 58.8659 -85.406 154.9166 36.4524 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 33 100 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 523 LenP2D= 2168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.02D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00828 0.01277 0.08554 0.08867 0.12682 0.13733 0.18187 0.20431 0.21860 0.24601 0.34380 0.34556 0.36749 0.40832 0.44105 0.52403 0.53523 RFO step: Lambda=-1.40135460D-08. 1 2 0.00022910 0.00000009 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 D7 2.92205 2.76236 2.71503 1.87235 1.88529 2.08243 2.09496 1.80460 1.90258 1.72005 1.99168 1.79510 1.88815 1.86511 1.96243 1.95553 -2.62810 1.30778 -2.96220 -0.89061 -1.23710 3.07429 0.92176 -0.00005 0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00004 0.00000 0.00001 -0.00017 -0.00001 -0.00003 -0.00006 -0.00001 0.00000 0.00005 0.00001 0.00002 -0.00088 -0.00030 -0.00028 -0.00027 0.00031 0.00033 0.00027 -0.00008 0.00014 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00008 0.00004 0.00006 -0.00002 0.00020 -0.00002 0.00004 -0.00003 -0.00011 -0.00014 -0.00017 -0.00007 0.00014 -0.00017 -0.00002 -0.00003 -0.00001 0.00001 -0.00018 0.00001 -0.00006 -0.00005 -0.00001 -0.00008 0.00009 0.00006 -0.00001 -0.00068 -0.00032 -0.00025 -0.00030 0.00020 0.00019 0.00010 2.92197 2.76250 2.71486 1.87233 1.88526 2.08242 2.09497 1.80443 1.90259 1.71999 1.99162 1.79509 1.88807 1.86520 1.96249 1.95552 -2.62877 1.30746 -2.96245 -0.89091 -1.23690 3.07448 0.92186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000018 0.000683 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545637e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 3 4 4 3 4 4 7 8 5 6 1.5463 1.4618 1.4367 0.9908 0.9977 1.102 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 3 4 1 1 1 1 2 2 5 1 2 3 4 4 4 4 4 4 4 7 8 2 5 6 5 6 6 103.3962 109.0099 98.5516 114.1147 102.8518 108.1831 106.8631 112.439 112.0434 -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 4 3 3 3 7 7 1 1 1 1 2 2 3 4 4 4 4 4 8 2 5 6 1 5 -150.5789 74.9303 -169.7218 -51.0284 -70.8807 176.1441 -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 60.0089 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; 0.000000 2.342437 0.000000 1.453892 3.577574 0.000000 1.420863 1.419998 2.285359 0.000000 2.059787 2.040734 2.515449 1.094497 0.000000 2.073797 2.057729 2.511461 1.095342 1.784918 0.000000 2.709184 0.972216 3.937133 1.942665 2.804912 2.156328 0.000000 1.830108 3.858003 0.972548 2.641948 2.537206 3.134402 4.404097 0.000000 36.8362761 4.1981342 3.9605524 -0.97574 -0.84270 -0.61761 -0.50414 -0.48825 -0.44317 -0.40916 -0.34835 -0.31059 -0.27273 -0.24623 -0.22479 -0.04674 0.03829 0.04391 0.11305 0.14038 0.15855 0.19404 0.26493 0.28069 0.35326 0.53564 0.56700 0.60725 0.62772 0.64679 0.68921 0.74105 0.80965 0.82031 0.85247 0.89508 0.96699 0.99019 1.05700 1.49566 1.51596 1.69138 22.43230 41.38055 41.43121 41.47803 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 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 -18.82280 -18.81789 -18.79043 -9.99911 -1.06130 -0.97574 -0.84270 -0.61761 -0.50414 -0.48825 -0.44317 -0.40916 -0.34835 -0.31059 -0.27273 -0.24623 -0.22479 -0.04674 0.03829 0.04391 0.11305 0.14038 0.15855 0.19404 0.26493 0.28069 0.35326 0.53564 0.56700 0.60725 0.62772 0.64679 0.68921 0.74105 0.80965 0.82031 0.85247 0.89508 0.96699 0.99019 1.05700 1.49566 1.51596 1.69138 22.43230 41.38055 41.43121 41.47803 0.00043 0.58052 -0.00003 0.00000 -0.09241 0.00462 0.08680 0.04733 0.02093 -0.01037 0.00350 -0.03073 0.03162 -0.01065 -0.02185 -0.01485 0.00711 -0.04199 -0.00512 0.02556 0.03635 0.00703 0.01149 0.00571 0.00029 0.01593 -0.01653 0.02278 0.01643 -0.01115 0.01577 0.01874 0.00821 -0.00355 0.00113 0.00313 -0.00698 0.00307 0.00170 0.02313 0.00740 0.03898 0.09646 0.10651 -0.00181 0.30393 1.14515 -1.26150 0.00033 0.45933 -0.00003 0.00001 -0.12255 0.00607 0.11580 0.06336 0.02828 -0.01373 0.00477 -0.04124 0.04237 -0.01438 -0.02911 -0.01988 0.00968 -0.05672 -0.00639 0.03437 0.04766 0.00894 0.01576 0.00785 0.00028 0.02327 -0.02460 0.02905 0.02417 -0.01534 0.02408 0.02747 0.01177 -0.00400 0.00204 0.00433 -0.01116 0.00497 0.00333 0.03794 0.01209 0.06698 0.15782 0.18070 0.00059 -0.33051 -1.24673 1.37551 0.00001 0.00869 0.00015 0.00015 0.34874 -0.01539 -0.34244 -0.18896 -0.08901 0.03865 -0.01529 0.12574 -0.12528 0.04486 0.08114 0.06013 -0.03332 0.17552 0.00721 -0.10169 -0.10836 -0.01283 -0.05369 -0.02688 0.00252 -0.11391 0.13116 -0.02098 -0.11851 0.04764 -0.14710 -0.13045 -0.05314 -0.00586 -0.01747 0.00051 0.08365 -0.04515 -0.03700 -0.28879 -0.08914 -0.62303 -1.25355 -1.65303 -0.00777 0.08298 0.28815 -0.34347 0.00069 -0.00680 -0.00070 0.00047 0.28675 -0.02406 -0.29887 -0.21420 -0.06602 0.06977 -0.00850 0.15000 -0.16935 0.06079 0.19071 0.05495 -0.02043 0.41536 0.15685 -0.35804 -0.81007 -0.19500 -0.12275 -0.06878 -0.03134 0.15965 -0.20118 -1.01878 -0.06595 0.24336 0.40254 -0.17900 -0.03795 0.10336 -0.06039 -0.56493 -0.31057 0.10125 0.06266 0.52104 0.13593 1.12666 1.71424 3.20847 -0.02635 -0.12809 -0.26761 0.41393 0.00006 0.00014 0.00007 0.00025 0.05047 -0.06447 0.13561 -0.14427 0.27453 0.32458 0.08425 0.15857 0.10687 -0.03770 -0.09483 0.08510 -0.04873 0.46617 0.15752 -0.02387 0.28179 0.09434 0.23013 0.10237 0.01384 0.28090 -0.14218 0.12826 -0.18727 0.27065 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13267 0.85895 0.98156 0.91230 0.82390 1.07729 1.42678 0.12627 0.34574 0.49868 1.13234 0.85947 0.95223 0.88660 1.05389 1.28695 1.11052 0.31902 0.49133 0.32951 1.13266 0.85906 0.98377 0.93530 0.94594 1.27916 1.11289 0.29573 0.46781 0.32893 1.17446 0.81426 0.77744 0.53536 0.70730 0.82680 1.02292 0.02772 0.09081 0.21559 0.52380 0.26996 0.52349 0.27053 0.49493 0.14279 0.49934 0.13525 -0.1551 1.5514 0.0258 1.5593 -24.7865 -24.7310 -19.9338 0.1945 8.2229 0.8081 -1.6361 -1.5806 3.2167 0.1945 8.2229 0.8081 5.4354 -2.5071 0.0352 -0.5560 -3.0720 -0.7590 0.2817 -0.3248 -0.2316 -0.9863 -266.8408 -48.1353 -26.2662 5.2493 30.2647 -0.2601 -0.3965 1.8250 0.1611 -53.8475 -36.8192 -12.0153 3.3128 -0.9022 0.9806 0 0 0 0 0 0 0 0 60.0089 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; 0.000000 2.432512 0.000000 1.546280 2.958097 0.000000 1.461780 1.436731 2.361173 0.000000 2.016864 2.048680 3.295751 1.101972 0.000000 2.092174 2.123466 2.463850 1.108603 1.833122 0.000000 2.718997 0.990806 2.687074 1.993305 2.878165 2.351803 0.000000 1.960886 3.546920 0.997652 3.094132 3.918816 3.396686 3.275415 0.000000 16.3340587 5.3704795 4.5325268 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 524 LenP2D= 2160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.10D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -265.697905803037 -265.703774633634 -0.005868830597 -265.759059839442 -0.055285205808 -265.761470785336 -0.002410945893 -265.762908205900 -0.001437420564 -265.763169185007 -0.000260979107 -265.763177052726 -0.000007867719 -265.763178394398 -0.000001341673 -265.763168049985 0.000010344413 -265.763168058937 -0.000000008951 -265.763168058736 0.000000000201 -265.763168059059 -0.000000000323 -265.763168059084 -0.000000000025 -265.763168059087 -0.000000000003 -265.763168059 14 2.650947467399e+02 -8.878077272021e+02 2.266352181019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10269579e-02 6.10356159e-01 1.01559928e-02 1 2 3 4 5 6 7 8 8 8 8 6 1 1 1 1 -0.017421950 -0.051150107 -0.010531483 0.001255547 -0.004549199 0.012851529 0.023255363 0.016329916 -0.014047597 -0.022281920 0.033732124 0.001491909 -0.001909567 0.004511937 0.007992103 0.007448594 0.007304421 -0.007503178 -0.008928042 -0.008968001 -0.013396383 0.018581974 0.002788909 0.023143100 0.051150107 0.017489119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -265.782081704181 -265.782123614850 -0.000041910669 -265.782122759857 0.000000854993 -265.782124063616 -0.000001303759 -265.782121847881 0.000002215734 -265.782121647487 0.000000200394 -265.782121881214 -0.000000233727 -265.782121889838 -0.000000008624 -265.782121890694 -0.000000000856 -265.782121890698 -0.000000000004 -265.782121890699 -0.000000000001 -265.782121891 11 2.647164211782e+02 -8.847689352865e+02 2.254822569065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 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= 1176 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 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 -18.827716 -18.821434 -18.776984 -10.001734 -1.016035 -0.947702 -0.845173 -0.610695 -0.486727 -0.474308 -0.423607 -0.395943 -0.340485 -0.309466 -0.289935 -0.247753 -0.214509 -0.087042 0.032284 0.056097 0.103432 0.126724 0.144905 0.193654 0.270907 0.300570 0.324134 0.540672 0.558847 0.604773 0.644638 0.664993 0.693097 0.742706 0.803777 0.825071 0.862799 0.882986 0.976808 1.003542 1.072602 1.391000 1.587055 1.668351 22.406034 41.361672 41.424605 41.469436 29.118547 29.120070 29.118324 15.961354 2.527075 2.637172 2.892225 1.935575 1.582707 2.021277 1.822047 1.811085 2.185260 2.338481 2.320636 2.297864 2.668512 3.346976 1.465068 1.572520 2.429988 1.797725 1.498014 1.835737 1.317952 1.495691 2.249587 2.346719 2.738219 2.591935 2.553746 2.744197 2.415010 2.503975 2.914961 2.790325 3.220309 2.545988 2.806586 2.702793 2.639647 4.783680 4.928124 4.794502 57.392640 105.856786 105.849871 105.852785 2.647164211782D+02 PT327.800S Sat Sep 9 16:33:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 O O O C H H H H -0.184142 -0.421863 -0.341248 -0.192668 0.206244 0.205981 0.362277 0.365418 0.00000 -0.94770 -0.84517 -0.61069 -0.48673 -0.47431 -0.42361 -0.39594 -0.34049 -0.30947 -0.28994 -0.24775 -0.21451 -0.08704 0.03228 0.05610 0.10343 0.12672 0.14491 0.19365 0.27091 0.30057 0.32413 0.54067 0.55885 0.60477 0.64464 0.66499 0.69310 0.74271 0.80378 0.82507 0.86280 0.88299 0.97681 1.00354 1.07260 1.39100 1.58705 1.66835 22.40603 41.36167 41.42460 41.46944 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 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 -18.82772 -18.82143 -18.77698 -10.00173 -1.01603 -0.94770 -0.84517 -0.61069 -0.48673 -0.47431 -0.42361 -0.39594 -0.34049 -0.30947 -0.28994 -0.24775 -0.21451 -0.08704 0.03228 0.05610 0.10343 0.12672 0.14491 0.19365 0.27091 0.30057 0.32413 0.54067 0.55885 0.60477 0.64464 0.66499 0.69310 0.74271 0.80378 0.82507 0.86280 0.88299 0.97681 1.00354 1.07260 1.39100 1.58705 1.66835 22.40603 41.36167 41.42460 41.46944 0.58055 -0.00008 0.00000 0.00000 -0.09214 0.01655 0.08917 0.04702 -0.02738 -0.00402 -0.02542 0.01245 -0.02862 -0.01889 0.01569 0.00073 -0.00327 0.03647 0.01723 0.01717 0.03884 -0.00168 -0.00657 0.00718 -0.00195 0.01325 -0.01245 0.02432 0.00388 0.02467 0.02072 -0.00448 -0.00337 0.00236 0.01180 0.00067 -0.00662 -0.00964 0.01991 -0.01371 0.00908 0.05809 0.11647 -0.07091 -0.00253 -0.18609 -1.63462 -0.53693 0.45936 -0.00006 -0.00001 0.00002 -0.12224 0.02189 0.11888 0.06284 -0.03686 -0.00523 -0.03403 0.01694 -0.03837 -0.02519 0.02085 0.00101 -0.00450 0.04878 0.02344 0.02277 0.05126 -0.00263 -0.00793 0.00972 -0.00420 0.01906 -0.01924 0.03131 0.00566 0.03661 0.03180 -0.00684 -0.00490 0.00324 0.01820 0.00031 -0.01062 -0.01588 0.03223 -0.02190 0.01350 0.09208 0.19541 -0.11940 0.00065 0.20212 1.77986 0.58544 0.00844 -0.00012 0.00009 -0.00004 0.35101 -0.06121 -0.35179 -0.18688 0.11467 0.01249 0.10222 -0.05680 0.11523 0.07313 -0.05827 -0.00514 0.01641 -0.14566 -0.07684 -0.06020 -0.12732 0.01647 0.00144 -0.03009 0.05315 -0.08379 0.12048 -0.03501 -0.02831 -0.18481 -0.19463 0.03984 0.02866 -0.01474 -0.10424 0.02404 0.07700 0.12115 -0.23975 0.15430 -0.07086 -0.65594 -1.70644 1.06657 0.00286 -0.03316 -0.42115 -0.14535 -0.00628 0.00072 -0.00063 0.00117 0.28816 -0.06169 -0.30340 -0.21389 0.10782 0.04200 0.12630 -0.04486 0.16065 0.10631 -0.12278 0.04387 -0.00318 -0.37322 -0.17164 -0.29464 -0.72982 -0.02242 0.27389 -0.08006 -0.31326 -0.05242 -0.34795 -0.92283 -0.03482 -0.13899 0.29162 -0.03271 -0.13438 0.04608 -0.05864 -0.55448 -0.24409 -0.20255 0.37162 -0.15894 -0.06771 0.69155 2.80288 -2.12659 -0.06128 -0.01391 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0.13961 0.08681 0.00238 -0.06581 -0.21863 -0.01365 -0.14349 -0.45809 -0.00722 -0.10198 -0.24435 -0.07443 0.27987 0.04586 -0.10709 0.46150 0.26331 -0.03669 0.21090 0.11925 0.00235 0.10893 0.04401 0.01481 -0.00097 0.00620 0.00715 0.00013 0.00088 0.00089 0.00026 -0.00054 -0.00193 -0.00613 0.01506 -0.03150 -0.02452 0.07950 0.11669 0.02509 0.03599 0.01157 0.05478 -0.08660 0.11714 -0.20909 0.04537 0.08989 0.49232 0.07842 -0.10684 0.12172 0.20700 0.15657 -0.06049 0.07405 0.51476 0.71623 0.28301 -0.31405 -0.36075 1.23376 0.21230 0.59333 0.04328 0.66301 0.88356 0.72973 -0.17717 -0.87580 0.01270 0.66422 0.03341 -0.06044 -0.03554 -0.06198 -0.00028 -0.00043 -0.00005 0.00032 -0.00357 0.00388 -0.00628 0.01703 -0.02145 -0.05341 -0.00145 0.05042 0.14576 -0.10556 0.10063 0.09011 0.25115 0.09375 0.06960 -0.12709 -0.12936 0.09038 0.25554 0.06808 0.13118 -0.24099 -0.05448 0.02984 0.14433 -0.55457 -0.13510 0.79106 0.47814 0.45956 0.56264 -0.72942 0.45421 -0.52014 0.00570 -0.04295 -0.04891 0.39886 -0.02726 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0.11120 0.61637 0.03425 -0.27904 0.03772 -0.00972 0.00429 0.15665 0.21853 0.17245 -1.01743 0.21385 -1.15228 -1.01260 -0.61179 0.76257 -0.57849 0.12708 0.06582 -0.33650 -0.05118 0.01545 0.02731 -0.02747 -0.00014 0.00012 -0.00001 -0.00005 0.08013 -0.05523 0.13360 0.05346 0.13646 -0.10375 0.05728 -0.16820 -0.03855 -0.10688 0.02990 0.02337 0.02719 -0.01930 0.14147 0.11361 -0.08491 0.02175 0.02052 -0.00855 -0.02184 0.00091 0.03143 0.10666 -0.06376 -0.24598 -0.28417 0.13391 0.39850 -0.17572 0.11518 -0.01361 -0.67313 0.86263 0.25783 0.48715 -0.09976 -0.40135 0.37659 -0.04867 0.00228 -0.01491 0.01540 -0.00019 -0.00004 0.00137 -0.00028 0.00063 0.00212 -0.00569 0.02145 0.01722 0.08155 -0.06413 0.04836 -0.11543 -0.00885 -0.06567 -0.00098 -0.00261 0.01950 -0.13316 1.02603 0.87810 -0.64004 0.24728 -0.00598 -0.00191 0.08469 0.23904 -0.21982 -0.02323 0.04492 0.18335 0.33551 -0.09064 0.22304 -0.22112 -0.74348 -0.66748 1.39111 -0.49564 -0.61381 0.19640 -0.18871 -0.26746 0.08469 -0.25991 -0.02767 -0.07466 0.00967 0.00121 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13281 0.85885 0.99326 0.91518 0.98324 1.33395 0.94808 0.23908 0.46674 0.31241 1.13236 0.85947 0.95036 0.89082 1.16827 1.13518 1.13864 0.44078 0.36303 0.34561 1.13271 0.85909 0.98257 0.94001 1.11781 1.20386 0.98418 0.38662 0.41505 0.35704 1.17456 0.81433 0.78126 0.53330 0.75635 0.81838 0.94425 0.09749 0.09693 0.18445 0.51197 0.25279 0.51237 0.26888 0.48287 0.15504 0.48402 0.14372 Mulliken charges: 1 1 2 3 4 5 6 7 8 O O O C H H H H -0.183606 -0.424526 -0.378934 -0.201289 0.235246 0.218755 0.362090 0.372265 0.00000 3.86553128e-01 -1.22627363e-01 -3.43475322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9825 -0.3117 -0.8730 1.3508 -25.3551 -20.7635 -22.9964 -5.0930 0.7568 1.2453 -2.3168 2.2749 0.0419 -5.0930 0.7568 1.2453 21.6318 -13.5754 -10.0245 1.8450 -9.9894 0.9661 -3.1776 -5.3168 -3.3446 -3.6139 -210.1978 -58.5807 -58.6288 -11.8934 -4.4157 2.5126 -10.3716 -5.5994 -7.8778 -39.1608 -42.7090 -17.9922 -0.8864 -1.6991 1.4169 0 -265.7821219 4.277E-9 2.689E-5 -1.7224893,1.691313,0.0311763,-3.7865519,0.5626877,0.9258819 C01 [X(C1H4O3)] 0.3865531 -0.1226274 -0.3434753 @ 0.000063079 -0.000018871 -0.000001035 0.000040724 0.000027065 0.000017313 -0.000034271 0.000007813 0.000019045 -0.000071837 -0.000030362 -0.000044719 0.000008276 0.000010466 -0.000004717 0.000007526 0.000002845 -0.000004879 -0.000007356 -0.000005798 0.000010710 -0.000006142 0.000006841 0.000008282 60.0089 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000167497 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(CH4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0089 0 1 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13508.inp" -scrdir="/scratch/" chk=000167497-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 000167497 1 2 3 4 5 6 7 8 16 16 16 12 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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| 0.000080 0.000030 0.009819 0.003562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.046498e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 128.7881217414 48 112 48 17 17 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 60.0089 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; 0.000000 2.432512 0.000000 1.546281 2.958098 0.000000 1.461779 1.436731 2.361173 0.000000 2.016864 2.048680 3.295751 1.101973 0.000000 2.092174 2.123467 2.463849 1.108604 1.833123 0.000000 2.718997 0.990807 2.687074 1.993305 2.878166 2.351804 0.000000 1.960886 3.546920 0.997652 3.094131 3.918816 3.396685 3.275414 0.000000 CH4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 60.0089 AuxInfo=1/0/N:4,2,3,1/rA:8OOOCHHHH/rB:;s1;s1s2;s4;s4;s2;s3;/rC:;;;;;;;; 16.3340509 5.3704792 4.5325262 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= 528 NPrTT= 2724 LenC2= 524 LenP2D= 2160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.10D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -265.716085879233 -265.709262873420 0.006823005813 -265.768736410036 -0.059473536616 -265.770508368166 -0.001771958131 -265.781450777211 -0.010942409045 -265.782098684733 -0.000647907522 -265.782119500056 -0.000020815323 -265.782122586936 -0.000003086880 -265.782132154460 -0.000009567524 -265.782132159286 -0.000000004826 -265.782132160507 -0.000000001221 -265.782132167122 -0.000000006614 -265.782132167502 -0.000000000381 -265.782132167517 -0.000000000015 -265.782132167517 0.000000000000 -265.782132168 15 2.647163992811e+02 -8.847688760017e+02 2.254822228116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1587396. IVT= 26134 IEndB= 26134 NGot= 939524096 MDV= 938805887 LenX= 938805887 LenY= 938803142 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= 1176 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1562059. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.95D-15 3.70D-09 XBig12= 3.17D+01 2.83D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.95D-15 3.70D-09 XBig12= 1.71D+01 8.96D-01. 24 vectors produced by pass 2 Test12= 1.95D-15 3.70D-09 XBig12= 4.82D-02 4.15D-02. 24 vectors produced by pass 3 Test12= 1.95D-15 3.70D-09 XBig12= 7.20D-06 5.30D-04. 13 vectors produced by pass 4 Test12= 1.95D-15 3.70D-09 XBig12= 5.72D-10 7.42D-06. 2 vectors produced by pass 5 Test12= 1.95D-15 3.70D-09 XBig12= 3.23D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 111 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 24.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 29.673 5.266 25.721 0.896 -1.168 18.866 46.615 11.716 46.178 -1.725 -6.996 29.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT44.800S Sat Sep 9 16:33:27 2017 -18.82771 -18.82144 -18.77699 -10.00173 -1.01603 -0.94770 -0.84517 -0.61070 -0.48673 -0.47431 -0.42361 -0.39594 -0.34049 -0.30947 -0.28994 -0.24776 -0.21451 -0.08704 0.03229 0.05610 0.10343 0.12672 0.14490 0.19365 0.27091 0.30057 0.32415 0.54068 0.55883 0.60477 0.64464 0.66498 0.69310 0.74272 0.80378 0.82508 0.86280 0.88299 0.97682 1.00355 1.07260 1.39100 1.58706 1.66835 22.40603 41.36166 41.42461 41.46943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O O O C H H H H -0.183585 -0.424525 -0.378942 -0.201312 0.235245 0.218762 0.362093 0.372264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O O O C -0.183585 -0.062432 -0.006678 0.252695 0.00000 -3.64656037e-01 -3.43659164e-01 1.77067680e-01 2.96731124e+01 5.26585838e+00 2.57205961e+01 8.96150693e-01 -1.16847698e+00 1.88664591e+01 -0.0013 -0.0010 -0.0007 1.4265 1.8054 18.4222 136.8111 183.3899 333.7010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 136.8094 183.3296 333.7003 449.7747 536.5785 788.1475 895.3136 974.5863 1025.9794 1182.1934 1292.8060 1316.9356 1369.0660 1430.8940 2986.8048 3109.5452 3517.0851 3571.9292 2.5459 1.4233 1.8394 1.3760 6.7771 5.8570 8.0770 3.1385 1.8098 1.1159 1.2285 1.1975 1.1381 1.0944 1.0627 1.1021 1.0678 1.0655 0.0281 0.0282 0.1207 0.1640 1.1496 2.1436 3.8146 1.7564 1.1225 0.9189 1.2098 1.2236 1.2568 1.3202 5.5857 6.2784 7.7823 8.0095 19.4346 174.8837 32.9004 145.6286 32.0658 35.9098 48.5239 237.2141 3.8404 32.5984 35.6713 5.9875 20.1621 8.4485 58.4149 9.9862 17.7459 12.5802 8 8 8 6 1 1 1 1 0.04 -0.11 -0.09 0.18 0.09 -0.03 -0.15 0.08 0.06 -0.04 -0.09 0.04 -0.09 0.00 0.26 -0.17 -0.28 0.01 0.28 -0.02 -0.23 -0.54 0.45 0.29 0.00 -0.02 0.02 0.05 0.02 -0.04 -0.12 0.08 0.03 0.01 -0.03 0.00 -0.03 -0.01 0.02 0.04 -0.07 0.00 0.26 -0.02 0.15 0.60 -0.60 -0.39 -0.04 0.01 0.13 0.07 -0.02 0.01 -0.11 -0.05 -0.08 0.07 0.03 -0.09 -0.03 0.00 -0.38 0.31 0.25 -0.03 0.39 -0.01 0.53 -0.27 0.36 -0.04 0.00 -0.03 0.04 0.06 0.00 0.05 -0.09 -0.02 0.00 0.07 0.05 -0.04 0.04 0.03 -0.20 0.16 0.19 -0.01 -0.57 0.04 -0.72 0.05 -0.04 -0.11 0.32 -0.29 -0.01 -0.30 0.13 -0.14 -0.12 -0.03 -0.02 0.13 0.18 0.19 0.02 0.19 -0.03 0.33 0.35 0.24 -0.13 0.21 0.34 -0.04 0.25 -0.15 0.03 0.28 -0.21 0.00 -0.02 -0.02 -0.22 -0.29 0.14 0.24 0.06 0.06 0.47 0.06 0.47 -0.18 -0.19 -0.03 -0.03 0.09 0.27 -0.15 -0.19 0.04 0.43 0.18 0.09 0.00 0.02 0.04 -0.08 -0.16 0.11 -0.46 -0.05 -0.24 -0.26 -0.12 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