Gaussian 09 GINC-KIMIK2110 CBGUSER 000032838 EM64L-G09RevD.01 30-Apr-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 54.0308 1 1 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18407.inp" -scrdir="/scratch/" chk=000032838.chk nprocshared=8 mem=21GB #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 000032838 1 2 3 4 5 6 7 8 9 10 14 14 14 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 4 5 6 4 7 8 4 9 10 1.3871 1.0171 1.0172 1.3871 1.0172 1.0171 1.3873 1.0171 1.0171 estimate D2E/DX2|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 4 4 5 4 4 7 4 4 9 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 2 3 3 121.196 121.1905 117.6135 121.1881 121.193 117.6189 121.1912 121.1897 117.6192 120.0105 119.9968 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 8 8 9 9 10 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 3 2 3 1 3 1 3 1 2 1 2 -179.9888 -0.0031 0.0031 179.9888 -0.0097 -179.9953 179.9953 0.0097 -179.9953 -0.0097 0.0031 179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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 10 10 10 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= 666 NPrTT= 3342 LenC2= 664 LenP2D= 2706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 9.54D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01860 0.01860 0.01862 0.01862 0.01862 0.01863 0.01863 0.12318 0.16000 0.16000 0.16000 0.16000 0.16000 0.25000 0.25000 0.44789 0.44793 0.44797 0.44798 0.44807 0.44874 0.47807 0.47829 0.60670 RFO step: Lambda=-3.22262160D-06 EMin= 1.86021581D-02 1 2 3 0.00140309 0.00000131 0.00000000 0.00000131 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.56556 1.92609 1.92611 2.56560 1.92611 1.92612 2.56552 1.92613 1.92615 2.12203 2.12181 2.03934 2.12187 2.12190 2.03941 2.12187 2.12219 2.03912 2.09429 2.09455 2.09434 3.14158 -0.00002 -0.00003 3.14156 -0.00002 3.14158 3.14156 -0.00003 3.14157 -0.00003 -0.00003 3.14156 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00022 0.00022 -0.00044 0.00022 0.00022 -0.00044 0.00022 0.00022 -0.00045 -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 0.00000 0.00087 -0.00010 -0.00010 0.00087 -0.00010 -0.00009 0.00085 -0.00010 -0.00009 0.00095 0.00094 -0.00189 0.00095 0.00094 -0.00189 0.00094 0.00096 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00103 0.00028 0.00029 -0.00103 0.00028 0.00027 -0.00103 0.00028 0.00028 0.00084 0.00080 -0.00165 0.00082 0.00084 -0.00166 0.00084 0.00084 -0.00168 -0.00003 0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00004 -0.00016 0.00018 0.00019 -0.00016 0.00018 0.00018 -0.00018 0.00019 0.00019 0.00179 0.00174 -0.00354 0.00177 0.00178 -0.00355 0.00179 0.00180 -0.00359 -0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00002 2.56540 1.92627 1.92629 2.56544 1.92630 1.92630 2.56534 1.92632 1.92634 2.12382 2.12355 2.03581 2.12364 2.12369 2.03586 2.12366 2.12399 2.03553 2.09426 2.09459 2.09434 3.14154 -0.00002 -0.00004 3.14158 -0.00002 3.14154 3.14158 -0.00004 3.14154 -0.00002 -0.00004 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000446 0.000167 0.003210 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.548038e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 4 5 6 4 7 8 4 9 10 1.3576 1.0192 1.0193 1.3577 1.0193 1.0193 1.3576 1.0193 1.0193 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 4 4 5 4 4 7 4 4 9 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 2 3 3 121.5835 121.5708 116.8458 121.5742 121.5761 116.8497 121.5742 121.5926 116.8332 119.9942 120.0091 119.9967 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 5 5 6 6 7 7 8 8 9 9 10 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 2 3 2 3 1 3 1 3 1 2 1 179.999 -0.0013 -0.0015 179.9981 -0.0014 179.999 179.9982 -0.0015 179.9989 -0.0015 -0.0017 -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 54.0308 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; 0.000000 2.402636 0.000000 2.402595 2.402604 0.000000 1.387055 1.387124 1.387267 0.000000 1.017141 3.330159 2.628440 2.102385 0.000000 1.017202 2.628554 3.330195 2.102381 1.740229 0.000000 2.628532 1.017178 3.330174 2.102400 3.641590 2.445048 0.000000 3.330135 1.017145 2.628382 2.102421 4.185110 3.641610 1.740262 0.000000 3.330038 2.628376 1.017065 2.102467 3.641420 4.185107 3.641472 2.444794 0.000000 2.628418 3.330124 1.017137 2.102512 2.444885 3.641542 4.185161 3.641437 1.740160 0.000000 9.3971502 9.3967937 4.6984860 -1.01897 -1.01892 -0.80296 -0.73366 -0.73365 -0.65493 -0.64947 -0.64940 -0.58059 -0.43733 -0.43729 -0.22426 -0.15979 -0.10462 -0.10460 -0.09544 -0.09541 -0.05615 -0.02286 0.09532 0.09538 0.10691 0.16941 0.16946 0.22213 0.25499 0.25500 0.28259 0.28263 0.28791 0.36328 0.54132 0.54135 0.65113 0.68334 0.73113 0.73116 0.81163 0.81167 0.89534 0.92862 1.19271 1.19278 22.08571 31.16855 31.24666 31.24667 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 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 -14.23289 -14.23288 -14.23284 -10.26185 -1.12074 -1.01897 -1.01892 -0.80296 -0.73366 -0.73365 -0.65493 -0.64947 -0.64940 -0.58059 -0.43733 -0.43729 -0.22426 -0.15979 -0.10462 -0.10460 -0.09544 -0.09541 -0.05615 -0.02286 0.09532 0.09538 0.10691 0.16941 0.16946 0.22213 0.25499 0.25500 0.28259 0.28263 0.28791 0.36328 0.54132 0.54135 0.65113 0.68334 0.73113 0.73116 0.81163 0.81167 0.89534 0.92862 1.19271 1.19278 22.08571 31.16855 31.24666 31.24667 0.56226 0.18162 0.05082 -0.00002 -0.06533 -0.10244 0.03841 0.03410 0.00772 0.01388 -0.00001 0.01005 0.00373 0.00000 0.00000 0.00000 0.00002 -0.05073 0.03592 0.05468 0.00685 -0.02191 0.03268 0.00001 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0.00312 -0.00398 -0.00020 0.00004 0.00000 0.00031 -0.03859 -0.01916 -0.02543 -0.13795 0.17558 -0.27107 0.29808 0.08570 0.32389 0.00003 0.00004 -0.00002 0.00000 0.03821 0.09358 -0.07631 -0.33982 0.03904 0.14979 0.29956 -0.05367 0.21430 -0.00001 0.12688 -0.16024 -0.28347 0.16689 -0.36666 0.00009 0.00002 -0.01182 0.00000 0.14770 -0.61176 -0.51594 -0.13521 0.03456 -0.18769 -0.30703 -0.15621 -0.11883 0.02101 -0.05127 -0.04510 -0.01574 -0.00290 0.00406 0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00006 -0.00002 0.28945 0.56262 -0.24134 -0.33138 -0.00008 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00012 -0.24888 0.00000 -0.00001 -0.00003 -0.00004 -0.00018 -0.66062 0.36942 0.00035 0.48719 0.00000 -0.00002 0.00001 0.00003 0.00005 0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00191 0.00106 -0.00072 -0.00103 -0.01816 0.01627 -0.00461 -0.03698 -0.06078 -0.00909 -0.04382 0.07592 -0.03446 0.00001 0.00003 -0.00002 0.00001 0.23890 -0.23726 0.14827 0.43431 0.39582 0.97512 -0.48053 0.96080 0.87338 -0.00011 -0.09480 -0.59969 0.92217 1.08322 1.20194 -0.00015 0.00052 0.47836 -0.00016 1.44960 -1.01747 -1.28825 0.38901 0.29484 0.44052 0.88331 -0.22369 -0.96377 0.50147 1.32668 0.63551 0.04748 -0.04194 -0.06912 0.08778 0.00154 -0.00088 0.00082 -0.00063 -0.01105 0.00881 -0.00576 -0.02250 0.05883 -0.05887 0.07185 0.00029 0.10309 0.00000 0.00003 0.00000 0.00001 0.14551 0.38353 -0.25620 -0.87905 -0.11477 0.59325 0.78978 -0.34934 1.00202 -0.00012 -0.22153 -0.31759 0.56019 -0.57022 1.19963 -0.00032 0.00000 0.29085 -0.00005 -1.11714 2.48669 2.11816 0.23516 0.40459 -0.01537 0.44473 -0.37227 1.58473 0.30493 -0.43736 1.30849 0.02889 -0.02549 -0.08954 -0.05637 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.11024 0.30711 -0.13171 -0.33244 -0.00012 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00010 -0.00019 -0.08743 0.00002 0.00006 -0.00003 -0.00002 0.00007 0.89197 -0.49866 -0.00061 -1.20727 0.00004 0.00007 -0.00004 0.00000 -0.00013 -0.00010 -0.00008 0.00002 -0.00003 0.00013 -0.00019 -0.00025 0.00001 -0.00001 0.00002 -0.00001 -0.18635 0.55959 0.06196 -0.00002 -0.06531 0.08452 0.06948 0.03410 0.00815 -0.01364 0.00002 -0.00825 0.00684 0.00000 0.00000 0.00000 0.00001 -0.05073 0.02928 -0.05848 0.01579 0.01677 0.03268 -0.00002 0.00824 -0.01260 0.00000 -0.01634 0.01703 -0.02004 -0.00281 0.00348 0.00000 0.00000 -0.00048 0.00000 0.01448 -0.00743 0.00001 0.04637 -0.08138 0.03185 -0.01134 -0.00910 -0.00003 -0.07368 -0.03823 0.08805 -0.01535 -1.01675 1.15452 0.85742 -0.13923 0.41818 0.04634 0.00008 -0.08367 0.10888 0.08951 0.04425 0.01055 -0.01765 0.00002 -0.01098 0.00911 0.00000 -0.00001 0.00000 0.00002 -0.06702 0.03862 -0.07714 0.01966 0.02086 0.04237 -0.00003 0.00985 -0.01507 0.00000 -0.02262 0.02357 -0.02986 -0.00430 0.00531 0.00000 0.00000 0.00183 -0.00001 0.01937 -0.00993 0.00002 0.06970 -0.12418 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-0.11919 -0.06904 -0.04306 -0.00608 -0.07827 0.12349 -0.08945 0.00002 -0.00951 -0.03716 -0.06536 0.16992 0.19116 -0.00006 0.00010 -0.15458 0.00006 0.05630 0.10016 0.27093 0.50014 0.48051 -0.46750 -0.72686 0.29644 -0.55619 0.26464 -0.50034 0.32441 0.00848 0.00167 -0.00969 -0.00980 0.00029 0.00054 0.00061 0.00066 0.00213 0.00991 0.00557 -0.03941 0.03410 0.04106 0.07447 0.05069 -0.06878 0.00001 0.00000 0.00000 0.00009 -0.63151 -0.67139 -0.65494 -0.75608 -0.89577 -0.35556 -1.05501 1.11829 0.39380 0.00001 -0.06356 -0.36541 -0.16976 0.65565 0.37060 -0.00008 0.00035 -0.15953 0.00008 -1.70582 0.09896 -1.72156 -0.65800 -0.43417 1.09705 0.74728 -0.86174 -0.47397 0.19548 0.72143 -0.04681 -0.02959 -0.04737 -0.00172 -0.00492 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 9 H 1S 2S 10 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|9 H 1S|2S|10 H 1S|2S 1.15903 0.83148 0.82296 0.71874 0.95877 0.99714 1.20271 0.17057 0.22607 0.50016 1.15903 0.83148 0.82296 0.71875 0.95541 1.00046 1.20272 0.16578 0.23089 0.50019 1.15903 0.83148 0.82294 0.71879 1.01964 0.93617 1.20278 0.25859 0.13814 0.50029 1.17460 0.81479 0.79550 0.12880 0.84913 0.84909 0.75967 0.00413 0.00413 0.13147 0.48040 0.14051 0.48038 0.14052 0.48039 0.14052 0.48040 0.14051 0.48044 0.14050 0.48041 0.14052 0.0003 0.0012 -0.0004 0.0013 -8.8147 -8.8170 -26.9958 0.0004 -0.0010 0.0000 6.0611 6.0589 -12.1200 0.0004 -0.0010 0.0000 -0.0465 -0.6952 -0.0012 0.0496 0.7006 -0.0022 0.0009 0.0008 -0.0022 -0.0002 -81.8567 -81.8637 -25.3166 0.0018 -0.0023 0.0000 0.0008 0.0003 0.0000 -27.2861 -32.6836 -32.6840 -0.0009 -0.0015 0.0003 0 0 0 0 0 0 0 0 0 0 54.0308 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; 0.000000 2.351446 0.000000 2.351585 2.351458 0.000000 1.357636 1.357659 1.357616 0.000000 1.019241 3.283917 2.588758 2.081223 0.000000 1.019251 2.588301 3.283938 2.081105 1.736665 0.000000 2.588366 1.019255 3.283873 2.081163 3.604559 2.407282 0.000000 3.283886 1.019260 2.588435 2.081186 4.144317 3.604503 1.736722 0.000000 3.283977 2.588391 1.019267 2.081134 3.604952 4.144222 3.604584 2.407436 0.000000 2.588913 3.284011 1.019276 2.081324 2.408240 3.605085 4.144396 3.604671 1.736591 0.000000 9.7550657 9.7535064 4.8771430 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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= 666 NPrTT= 3342 LenC2= 664 LenP2D= 2709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 9.51D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -205.418396989999 -205.430922577773 -0.012525587773 -205.500433031254 -0.069510453482 -205.500705867808 -0.000272836554 -205.501403038519 -0.000697170710 -205.501403300590 -0.000000262072 -205.501431543452 -0.000028242861 -205.501431549625 -0.000000006173 -205.501431553174 -0.000000003549 -205.501431556811 -0.000000003637 -205.501431556866 -0.000000000055 -205.501431556867 -0.000000000001 -205.501431557 12 2.043603014277e+02 -7.304744104900e+02 1.913141015251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1851003. IVT= 27410 IEndB= 27410 NGot= 2818572288 MDV= 2817594748 LenX= 2817594748 LenY= 2817591603 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13631123e-04 4.72010351e-04 -1.52633168e-04 1 2 3 4 5 6 7 8 9 10 7 7 7 6 1 1 1 1 1 1 -0.027379003 -0.016575496 0.000005902 0.028157854 -0.015334745 0.000011304 -0.000679734 0.032272852 0.000008589 -0.000034450 -0.000196001 -0.000035989 0.001923033 -0.000800897 0.000002760 0.000164386 0.002038684 0.000002104 -0.000265951 0.002048302 0.000001337 -0.001889713 -0.000899665 0.000000628 -0.001720272 -0.001323474 0.000001305 0.001723849 -0.001229560 0.000002061 0.032272852 0.010199314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -205.504015777472 -205.504022337606 -0.000006560134 -205.504025256778 -0.000002919171 -205.504026836095 -0.000001579317 -205.504026903009 -0.000000066914 -205.504026903388 -0.000000000379 -205.504026903395 -0.000000000007 -205.504026903397 -0.000000000002 -205.504026903 8 2.045559197334e+02 -7.346674055243e+02 1.932642127212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1851003. IVT= 27410 IEndB= 27410 NGot= 2818572288 MDV= 2817594748 LenX= 2817594748 LenY= 2817591603 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= 1378 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 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 -14.230563 -14.230560 -14.230549 -10.255406 -1.134104 -1.023808 -1.023781 -0.804378 -0.739144 -0.739115 -0.651619 -0.650985 -0.650957 -0.590138 -0.438002 -0.437992 -0.212192 -0.159247 -0.102055 -0.102039 -0.097124 -0.097099 -0.036551 -0.023152 0.101482 0.101535 0.103458 0.186133 0.186176 0.229695 0.262192 0.262203 0.282667 0.282671 0.285919 0.366790 0.543864 0.543896 0.645246 0.684914 0.731164 0.731177 0.815496 0.815550 0.914223 0.935099 1.189101 1.189225 22.099508 31.175362 31.250221 31.250226 22.045629 22.045671 22.047252 15.963755 1.905286 2.035844 2.035901 1.771370 1.432062 1.432063 1.514210 1.612055 1.612085 1.302340 1.761209 1.761227 2.118800 1.258237 1.465972 1.466194 1.256660 1.256771 1.975104 1.391959 0.970537 0.971194 1.254809 2.297101 2.297361 2.249066 2.116462 2.116337 2.057373 2.057369 2.713694 1.928250 2.527750 2.527814 2.834704 3.119489 3.224703 3.224659 2.834639 2.834348 2.190192 3.219739 3.436117 3.435890 57.402044 80.069998 80.075589 80.075587 2.045559197334D+02 PT82.600S 2017-04-30T18:33:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N C H H H H H H -0.587640 -0.587675 -0.587858 0.488674 0.379089 0.379100 0.379088 0.379088 0.379061 0.379074 1.00000 -1.02381 -1.02378 -0.80438 -0.73914 -0.73912 -0.65162 -0.65099 -0.65096 -0.59014 -0.43800 -0.43799 -0.21219 -0.15925 -0.10206 -0.10204 -0.09712 -0.09710 -0.03655 -0.02315 0.10148 0.10153 0.10346 0.18613 0.18618 0.22970 0.26219 0.26220 0.28267 0.28267 0.28592 0.36679 0.54386 0.54390 0.64525 0.68491 0.73116 0.73118 0.81550 0.81555 0.91422 0.93510 1.18910 1.18922 22.09951 31.17536 31.25022 31.25023 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 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 -14.23056 -14.23056 -14.23055 -10.25541 -1.13410 -1.02381 -1.02378 -0.80438 -0.73914 -0.73912 -0.65162 -0.65099 -0.65096 -0.59014 -0.43800 -0.43799 -0.21219 -0.15925 -0.10206 -0.10204 -0.09712 -0.09710 -0.03655 -0.02315 0.10148 0.10153 0.10346 0.18613 0.18618 0.22970 0.26219 0.26220 0.28267 0.28267 0.28592 0.36679 0.54386 0.54390 0.64525 0.68491 0.73116 0.73118 0.81550 0.81555 0.91422 0.93510 1.18910 1.18922 22.09951 31.17536 31.25022 31.25023 -0.34381 -0.37282 0.30739 -0.00003 -0.06487 0.09379 0.05596 0.03446 0.01321 0.01180 -0.00014 0.00754 0.00860 0.00000 0.00000 0.00000 0.00000 -0.04906 -0.05648 0.01155 0.02927 0.02248 0.03408 0.00001 0.00500 0.01210 0.00000 0.01797 0.01856 0.02221 -0.01021 -0.00296 0.00000 0.00000 -0.00844 0.00000 -0.01416 -0.00367 -0.00001 0.04728 0.07602 0.04409 0.01109 -0.00402 0.00001 -0.07294 -0.05619 -0.07770 -0.01723 -1.01657 0.64799 -1.28396 -0.25691 -0.27860 0.22975 0.00007 -0.08306 0.12086 0.07210 0.04472 0.01710 0.01528 -0.00019 0.01008 0.01150 0.00000 0.00000 0.00000 0.00000 -0.06486 -0.07498 0.01534 0.03725 0.02862 0.04414 0.00001 0.00582 0.01410 0.00000 0.02446 0.02528 0.03334 -0.01487 -0.00432 0.00000 0.00000 -0.00980 0.00000 -0.01891 -0.00490 -0.00002 0.07140 0.11584 0.06718 0.01676 -0.00607 0.00001 -0.12294 -0.09712 -0.13430 0.01097 1.10986 -0.70960 1.40605 -0.00842 -0.00901 0.00701 -0.00050 0.23456 -0.35104 -0.20942 -0.13267 -0.04875 -0.04355 0.00063 -0.03346 -0.03817 0.00000 0.00000 0.00000 0.00000 0.19093 0.22731 -0.04652 -0.07049 -0.05431 -0.09849 -0.00005 0.00393 0.00905 0.00000 -0.10121 -0.10461 -0.20280 0.07962 0.02305 0.00000 0.00001 0.00812 0.00000 0.04517 0.01152 0.00011 -0.46637 -0.79516 -0.46122 -0.12145 0.04396 -0.00011 1.20926 1.03677 1.43366 0.02022 -0.26347 0.18581 -0.36818 0.00792 0.00837 -0.00616 0.00163 0.19370 -0.25670 -0.15315 -0.13059 -0.09780 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0.01296 0.00241 0.00007 -0.00001 0.00084 0.00066 0.00192 -0.00447 -0.01093 -0.04044 0.04759 0.02382 0.07456 -0.04778 0.07295 0.00000 0.00000 0.00000 0.00002 -0.64307 1.03403 -0.22651 -0.29616 1.03387 -0.35511 1.05478 1.09266 0.38403 0.00002 0.23106 0.51292 0.12121 0.32736 0.56846 0.00005 0.00007 -0.18521 0.00000 -1.59384 0.65857 -1.73042 -0.66630 0.92441 -0.75949 1.08906 0.15489 -0.54693 0.17149 0.74238 -0.09443 -0.02930 -0.04569 -0.00287 0.00445 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 9 H 1S 2S 10 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|9 H 1S|2S|10 H 1S|2S 1.15900 0.83148 0.82290 0.71047 0.96724 1.00038 1.20636 0.16667 0.22727 0.49543 1.15900 0.83148 0.82290 0.71049 0.96434 1.00326 1.20636 0.16140 0.23259 0.49546 1.15900 0.83148 0.82288 0.71051 1.01985 0.94776 1.20637 0.26296 0.13108 0.49547 1.17451 0.81478 0.79598 0.08755 0.86633 0.86633 0.77084 0.00584 0.00581 0.12371 0.47964 0.14143 0.47965 0.14143 0.47964 0.14143 0.47964 0.14144 0.47964 0.14144 0.47962 0.14142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N C H H H H H H -0.587222 -0.587287 -0.587370 0.488314 0.378930 0.378915 0.378923 0.378917 0.378920 0.378960 1.00000 4.01865183e-05 -1.45307704e-04 -5.37407587e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0004 -0.0001 0.0004 -9.0295 -9.0270 -26.8229 0.0005 -0.0005 0.0000 5.9303 5.9328 -11.8631 0.0005 -0.0005 0.0000 -0.0346 -0.5221 0.0014 0.0371 0.5180 0.0000 0.0000 0.0001 0.0000 0.0000 -79.5935 -79.5944 -24.9591 0.0017 0.0002 -0.0086 0.0000 0.0018 0.0000 -26.5360 -31.6785 -31.6812 0.0000 -0.0008 -0.0013 0 -205.5040269 1.511E-9 2.426E-4 4.4090575,4.4108854,-8.8199429,0.000403,-0.00035,-0.0000081 C01 [X(C1H6N3)] 0.0000308 -0.0001231 -0.0000202 @ -0.000497364 -0.000303427 -0.000000033 0.000510394 -0.000280133 0.000000044 -0.000014211 0.000593998 0.000000008 0.000004398 -0.000008790 -0.000000911 0.000211042 0.000279032 0.000000251 0.000339524 0.000063643 0.000000045 -0.000347127 0.000044408 0.000000261 -0.000223430 0.000267718 0.000000040 0.000136929 -0.000325406 0.000000220 -0.000120154 -0.000331042 0.000000076 54.0308 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000032838 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(CH6N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 54.0308 1 1 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1025.inp" -scrdir="/scratch/" chk=000032838-Freq.chk nprocshared=8 mem=21GB #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 000032838 1 2 3 4 5 6 7 8 9 10 14 14 14 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000536 0.000234 0.003148 0.001428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.332353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 131.3432407496 52 120 52 16 16 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 54.0308 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; 0.000000 2.351446 0.000000 2.351585 2.351459 0.000000 1.357636 1.357659 1.357616 0.000000 1.019241 3.283917 2.588758 2.081223 0.000000 1.019251 2.588301 3.283938 2.081106 1.736665 0.000000 2.588367 1.019255 3.283873 2.081163 3.604559 2.407282 0.000000 3.283887 1.019259 2.588436 2.081186 4.144317 3.604503 1.736721 0.000000 3.283977 2.588391 1.019266 2.081134 3.604951 4.144221 3.604584 2.407436 0.000000 2.588912 3.284011 1.019276 2.081324 2.408240 3.605085 4.144396 3.604672 1.736590 0.000000 CH6N3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 54.0308 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/CRV:1.3/rA:10NNNC3HHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;; 9.7550608 9.7535081 4.8771422 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= 666 NPrTT= 3342 LenC2= 664 LenP2D= 2709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 9.51D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -205.424919643882 -205.441493678117 -0.016574034235 -205.503481268062 -0.061987589945 -205.503527865334 -0.000046597273 -205.504060644555 -0.000532779221 -205.504032574662 0.000028069894 -205.504032578721 -0.000000004059 -205.504032603995 -0.000000025274 -205.504032609171 -0.000000005176 -205.504032609219 -0.000000000048 -205.504032609224 -0.000000000005 -205.504032609 11 2.045558901034e+02 -7.346673235602e+02 1.932641600980e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1851091. IVT= 27498 IEndB= 27498 NGot= 2818572288 MDV= 2817594660 LenX= 2817594660 LenY= 2817591515 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= 1378 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1824918. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.75D-15 3.03D-09 XBig12= 4.49D+01 5.65D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.75D-15 3.03D-09 XBig12= 3.93D+00 5.31D-01. 30 vectors produced by pass 2 Test12= 1.75D-15 3.03D-09 XBig12= 1.47D-02 3.63D-02. 30 vectors produced by pass 3 Test12= 1.75D-15 3.03D-09 XBig12= 7.25D-07 2.16D-04. 10 vectors produced by pass 4 Test12= 1.75D-15 3.03D-09 XBig12= 8.13D-11 2.25D-06. 3 vectors produced by pass 5 Test12= 1.75D-15 3.03D-09 XBig12= 8.90D-16 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 133 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 36.569 0.000 36.566 0.000 0.001 14.812 60.658 0.000 60.652 0.000 0.001 18.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT53.900S 2017-04-30T18:33:18.000+02:00 -14.23057 -14.23056 -14.23054 -10.25541 -1.13411 -1.02381 -1.02378 -0.80438 -0.73915 -0.73912 -0.65162 -0.65099 -0.65096 -0.59014 -0.43801 -0.43799 -0.21219 -0.15925 -0.10205 -0.10204 -0.09712 -0.09710 -0.03655 -0.02315 0.10145 0.10153 0.10346 0.18614 0.18617 0.22970 0.26218 0.26220 0.28266 0.28267 0.28592 0.36679 0.54387 0.54388 0.64524 0.68491 0.73116 0.73117 0.81549 0.81555 0.91421 0.93510 1.18911 1.18916 22.09951 31.17536 31.25022 31.25022 1-A. 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