Gaussian 09 GINC-KIMIK2020 CBGUSER 000013383 EM64L-G09RevD.01 20-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 160.0118 0 1 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28944.inp" -scrdir="/scratch/" chk=000013383.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 000013383 1 2 3 4 5 6 7 8 9 79 32 12 12 12 12 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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 2 2 3 3 4 4 5 6 3 5 6 4 5 6 7 8 9 1.8821 1.7125 1.7122 1.4249 1.3775 1.3774 1.083 1.0813 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 1 1 4 3 3 6 2 2 3 2 2 4 2 3 3 3 4 4 4 5 5 5 6 6 6 6 4 5 5 6 7 7 3 8 8 4 9 9 91.8021 122.5698 125.3774 112.0528 112.0607 125.1125 122.8268 112.0373 119.9516 128.0111 112.0472 120.3405 127.6123 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 6 6 5 5 1 1 5 5 1 1 4 4 3 3 7 7 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 3 8 4 9 6 7 6 7 2 8 2 8 2 9 2 9 -0.0029 -179.9964 -0.0023 -179.9994 179.9838 -0.0072 -0.009 180.0 -179.9853 0.0075 0.0072 180.0 0.0067 -179.9963 179.998 -0.0051 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 48 100 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 9 9 9 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= 1035 NPrTT= 4872 LenC2= 1028 LenP2D= 3866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 2.61D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01824 0.01922 0.02080 0.02128 0.02165 0.02219 0.13369 0.16000 0.16042 0.19535 0.22125 0.22745 0.24456 0.25481 0.33418 0.35692 0.35867 0.35967 0.41738 0.46293 0.53477 RFO step: Lambda=-4.03390666D-05 EMin= 1.82383858D-02 1 2 3 0.00278274 0.00001281 0.00000000 0.00001065 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.68002 3.38091 3.38822 2.73024 2.61761 2.61927 2.06345 2.05540 2.05643 1.58054 2.13519 2.14580 2.00219 1.95623 2.16292 2.16404 1.93125 2.10425 2.24768 1.95457 2.09195 2.23667 0.00001 3.14156 0.00000 -3.14158 -3.14152 0.00003 0.00002 3.14157 3.14152 -0.00002 -0.00002 -3.14156 -0.00001 3.14157 -3.14156 0.00002 -0.00046 0.00198 0.00086 -0.00055 -0.00244 -0.00159 -0.00047 -0.00042 -0.00020 -0.00070 -0.00019 -0.00032 0.00051 0.00054 -0.00055 0.00001 -0.00017 -0.00073 0.00090 -0.00019 -0.00101 0.00120 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 0.00000 0.00000 0.00000 0.00338 0.00997 0.01034 -0.00064 -0.00303 -0.00218 0.00046 0.00021 0.00049 -0.00273 -0.00097 -0.00415 0.00512 -0.00066 -0.00184 0.00250 -0.00228 -0.00039 0.00267 0.00054 -0.00277 0.00222 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00239 0.00213 -0.00194 -0.00052 -0.00317 -0.00174 -0.00161 -0.00131 -0.00078 -0.00007 0.00026 0.00139 -0.00165 0.00264 -0.00217 -0.00047 0.00044 -0.00516 0.00472 -0.00136 -0.00586 0.00722 -0.00002 0.00005 0.00000 -0.00003 -0.00009 -0.00003 -0.00003 0.00004 0.00010 0.00002 0.00003 -0.00004 0.00001 0.00005 -0.00005 -0.00002 0.00100 0.01210 0.00840 -0.00116 -0.00620 -0.00392 -0.00115 -0.00110 -0.00029 -0.00280 -0.00071 -0.00277 0.00348 0.00198 -0.00400 0.00203 -0.00184 -0.00555 0.00739 -0.00082 -0.00862 0.00944 -0.00002 0.00004 0.00000 -0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00006 0.00000 0.00003 -0.00003 0.00001 0.00005 -0.00004 -0.00001 3.68102 3.39301 3.39662 2.72908 2.61141 2.61535 2.06230 2.05430 2.05614 1.57773 2.13448 2.14303 2.00568 1.95821 2.15891 2.16607 1.92942 2.09870 2.25507 1.95375 2.08332 2.24611 -0.00001 -3.14159 0.00001 3.14158 -3.14158 0.00002 -0.00001 -3.14158 3.14159 -0.00002 0.00001 3.14159 0.00000 -3.14157 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002444 0.000715 0.007834 0.002781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.476926e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 4 4 5 6 3 5 6 4 5 6 7 8 9 1.9474 1.7891 1.793 1.4448 1.3852 1.3861 1.0919 1.0877 1.0882 -DE/DX = -0.0005|-DE/DX = 0.002|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0024|-DE/DX = -0.0016|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 1 1 4 3 3 6 2 2 3 2 2 4 2 3 3 3 4 4 4 5 5 5 6 6 6 6 4 5 5 6 7 7 3 8 8 4 9 9 90.5581 122.3375 122.9453 114.7172 112.0835 123.926 123.9905 110.6527 120.5647 128.7827 111.9885 119.8596 128.1518 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = 0.0012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 5 5 1 1 5 5 1 1 4 4 3 3 7 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 3 8 4 9 6 7 6 7 2 8 2 8 2 9 2 0.0005 -180.002 0.0002 180.0008 -179.9959 0.0016 0.0013 -180.0012 179.9961 -0.0011 -0.0011 180.0017 -0.0008 -180.0015 180.0016 -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 0 160.0118 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 4.406537 0.000000 1.882115 2.569177 0.000000 2.908617 2.568979 1.424891 0.000000 2.905532 1.712526 1.377543 2.324196 0.000000 4.114570 1.712231 2.324211 1.377431 2.459451 0.000000 3.140062 3.610118 2.231208 1.082970 3.355050 2.165055 0.000000 3.206591 2.439454 2.213895 3.371685 1.081284 3.511686 4.364015 0.000000 5.090416 2.443324 3.369745 2.209750 3.512733 1.080895 2.624749 4.540394 0.000000 7.1916887 0.9184695 0.8144535 -7.73865 -5.76008 -5.75476 -5.75046 -0.85116 -0.77589 -0.68798 -0.66732 -0.52961 -0.51470 -0.47036 -0.38769 -0.37859 -0.36991 -0.36827 -0.32783 -0.29197 -0.26063 -0.23502 -0.21628 -0.05496 -0.03874 0.00737 0.02152 0.04162 0.05513 0.05892 0.07429 0.12148 0.13753 0.16586 0.21259 0.25440 0.27770 0.28950 0.31344 0.31665 0.32492 0.36042 0.36431 0.37402 0.41066 0.42168 0.43469 0.45790 0.46900 0.49385 0.50496 0.55674 0.61537 0.62154 0.67394 0.69395 0.79605 0.85795 0.91046 0.92552 1.13632 1.21114 1.30431 5.06779 5.10473 5.21610 7.27258 7.79128 22.30527 22.47500 22.60827 22.69766 191.58823 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 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 -88.13357 -9.96106 -9.93493 -9.93485 -9.92214 -7.73865 -5.76008 -5.75476 -5.75046 -0.85116 -0.77589 -0.68798 -0.66732 -0.52961 -0.51470 -0.47036 -0.38769 -0.37859 -0.36991 -0.36827 -0.32783 -0.29197 -0.26063 -0.23502 -0.21628 -0.05496 -0.03874 0.00737 0.02152 0.04162 0.05513 0.05892 0.07429 0.12148 0.13753 0.16586 0.21259 0.25440 0.27770 0.28950 0.31344 0.31665 0.32492 0.36042 0.36431 0.37402 0.41066 0.42168 0.43469 0.45790 0.46900 0.49385 0.50496 0.55674 0.61537 0.62154 0.67394 0.69395 0.79605 0.85795 0.91046 0.92552 1.13632 1.21114 1.30431 5.06779 5.10473 5.21610 7.27258 7.79128 22.30527 22.47500 22.60827 22.69766 191.58823 -0.00004 0.00000 -0.00024 -0.00033 -0.00027 -0.00035 -0.00005 -0.00003 0.00000 0.10669 0.49637 -0.14499 -0.25035 0.00696 0.09475 0.16817 -0.04475 -0.01643 -0.00024 0.08642 -0.02060 0.00000 -0.00010 0.00000 0.00000 0.00007 -0.20650 -0.00005 -0.05468 0.00670 0.00000 0.03348 0.02223 0.03509 0.01564 -0.03544 -0.14036 0.04490 0.01950 -0.00001 -0.07360 -0.00007 -0.00106 0.00027 -0.19429 0.00540 0.00002 0.02265 0.01787 0.00000 0.01167 -0.07831 0.00669 0.00000 0.00619 -0.00374 0.08007 -0.15188 0.05634 -0.00211 0.01691 -0.01363 -0.02751 -0.02880 0.00416 0.00001 -0.04173 -0.03978 -0.79240 -2.18612 0.04287 0.01999 0.03068 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5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21257 0.79877 0.92815 1.38102 1.36700 0.15410 0.52938 0.54275 0.00606 0.02610 0.01924 0.74102 1.22739 0.97679 1.00835 1.10195 0.79251 1.79789 1.79473 1.80558 0.20976 0.21032 0.20931 0.70878 0.66670 0.79755 0.41832 0.33570 0.81141 1.17441 0.81416 0.75033 0.54239 0.79790 0.93032 0.85767 -0.12952 0.03027 0.27265 1.17436 0.81420 0.75773 0.43381 0.89435 0.93715 0.80116 -0.06925 0.10801 0.21861 1.17427 0.81420 0.75014 0.65790 0.83506 0.97556 0.85618 0.02110 0.20050 0.29168 1.17431 0.81424 0.75890 0.61957 0.95485 0.86272 0.84012 0.14086 0.09432 0.30910 0.51284 0.22267 0.50836 0.20277 0.50991 0.20794 -1.2465 -0.3698 0.0002 1.3002 -50.7173 -46.0581 -54.7095 1.7086 -0.0002 -0.0002 -0.2223 4.4369 -4.2145 1.7086 -0.0002 -0.0002 -34.7165 -14.8413 -0.0047 -13.0132 -12.0285 0.0014 -10.9698 -4.7646 -0.0018 0.0007 -932.0018 -229.2397 -70.1136 37.1462 0.0034 23.2113 -0.0017 -0.0002 -0.0005 -207.8954 -185.7147 -61.1822 -0.0022 -0.0015 5.7236 0 0 0 0 0 0 0 0 0 160.0118 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 4.516899 0.000000 1.947382 2.620637 0.000000 2.981551 2.645165 1.444782 0.000000 2.940237 1.789099 1.385178 2.383221 0.000000 4.198655 1.792971 2.348255 1.386058 2.545213 0.000000 3.182933 3.702899 2.245150 1.091932 3.408680 2.192193 0.000000 3.222924 2.522494 2.233638 3.434942 1.087670 3.608014 4.416238 0.000000 5.183415 2.518296 3.403480 2.229104 3.605667 1.088216 2.669212 4.646269 0.000000 6.7617998 0.8785665 0.7775400 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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= 1035 NPrTT= 4872 LenC2= 1027 LenP2D= 3845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 2.81D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -565.164716637896 -565.180004348342 -0.015287710446 -565.316721211345 -0.136716863003 -565.318412933468 -0.001691722123 -565.332859079535 -0.014446146067 -565.332885998903 -0.000026919368 -565.332926299381 -0.000040300478 -565.332928460035 -0.000002160654 -565.332928909717 -0.000000449681 -565.332928915456 -0.000000005740 -565.332928915619 -0.000000000162 -565.332928915652 -0.000000000033 -565.332928915653 -0.000000000001 -565.332928916 13 5.550793052133e+02 -1.813213412089e+03 4.508123522959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4993394. IVT= 36343 IEndB= 36343 NGot= 939524096 MDV= 935425079 LenX= 935425079 LenY= 935419013 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.90394350e-01 -1.45491148e-01 7.87044025e-05 1 2 3 4 5 6 7 8 9 35 16 6 6 6 6 1 1 1 0.022325068 0.001777630 -0.000003271 -0.043797165 0.029006308 0.000001417 -0.011673570 -0.001595713 -0.000006412 0.000511625 -0.013268110 0.000014123 0.031307453 0.020717039 0.000002941 -0.001457191 -0.032862382 -0.000007145 0.003894475 -0.004409744 -0.000001316 0.001996499 0.003731488 0.000000260 -0.003107193 -0.003096515 -0.000000597 0.043797165 0.015079330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -565.340369582629 -565.340634574727 -0.000264992098 -565.340603603997 0.000030970729 -565.340725530949 -0.000121926952 -565.340728936513 -0.000003405564 -565.340729215587 -0.000000279074 -565.340729217854 -0.000000002267 -565.340729228969 -0.000000011115 -565.340729229078 -0.000000000109 -565.340729229082 -0.000000000004 -565.340729229082 0.000000000000 -565.340729229 11 5.546285277976e+02 -1.800732541678e+03 4.448627006447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4993394. IVT= 36343 IEndB= 36343 NGot= 939524096 MDV= 935425079 LenX= 935425079 LenY= 935419013 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= 2850 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 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 -88.136185 -9.970173 -9.946284 -9.945366 -9.931452 -7.737683 -5.759559 -5.754758 -5.749325 -0.829738 -0.761846 -0.684402 -0.663612 -0.534055 -0.507969 -0.465187 -0.390542 -0.378965 -0.362724 -0.359361 -0.325886 -0.284847 -0.261168 -0.236645 -0.218517 -0.065546 -0.058990 -0.001506 0.003005 0.034288 0.049915 0.054540 0.058656 0.114042 0.131810 0.157991 0.205892 0.247348 0.275445 0.288768 0.300567 0.316906 0.317808 0.359265 0.362246 0.369865 0.406659 0.423470 0.435181 0.454614 0.459289 0.488536 0.514704 0.555404 0.597013 0.614051 0.663330 0.695836 0.790407 0.861150 0.906317 0.928028 1.123412 1.196346 1.290195 5.067999 5.092413 5.192016 7.195226 7.523913 22.292137 22.466930 22.595157 22.676920 191.562824 121.096112 15.958161 15.955882 15.955061 15.956114 18.391955 17.454177 17.460174 17.470289 1.619708 0.883395 1.872189 1.672832 1.597655 1.402811 1.177272 1.287346 1.385698 1.401896 1.064568 1.867477 1.010408 0.784614 1.398147 1.190325 1.625723 1.581464 1.893842 1.394230 1.241407 0.804970 0.280791 0.658039 1.221514 1.203129 1.268099 1.078290 1.191465 1.337905 1.334011 1.519698 1.368587 1.149170 1.480111 1.218971 1.465801 1.541683 2.714792 2.347912 1.706843 1.008741 2.546552 2.077930 2.677536 2.787931 2.177757 2.476178 1.676271 2.832279 2.832563 2.958096 3.052381 2.653620 2.667705 2.729656 13.838324 13.887882 13.873563 19.652710 13.402869 57.397613 57.399269 57.398305 57.384957 495.151035 5.546285277976D+02 PT113.200S 2017-04-20T22:45:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br S C C C C H H H 0.034864 0.385931 -0.040575 -0.070142 -0.576603 -0.568988 0.264496 0.288866 0.282150 0.00000 -7.73768 -5.75956 -5.75476 -5.74933 -0.82974 -0.76185 -0.68440 -0.66361 -0.53406 -0.50797 -0.46519 -0.39054 -0.37896 -0.36272 -0.35936 -0.32589 -0.28485 -0.26117 -0.23665 -0.21852 -0.06555 -0.05899 -0.00151 0.00301 0.03429 0.04992 0.05454 0.05866 0.11404 0.13181 0.15799 0.20589 0.24735 0.27545 0.28877 0.30057 0.31691 0.31781 0.35927 0.36225 0.36986 0.40666 0.42347 0.43518 0.45461 0.45929 0.48854 0.51470 0.55540 0.59701 0.61405 0.66333 0.69584 0.79041 0.86115 0.90632 0.92803 1.12341 1.19635 1.29020 5.06800 5.09241 5.19202 7.19523 7.52391 22.29214 22.46693 22.59516 22.67692 191.56282 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 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 -88.13619 -9.97017 -9.94628 -9.94537 -9.93145 -7.73768 -5.75956 -5.75476 -5.74933 -0.82974 -0.76185 -0.68440 -0.66361 -0.53406 -0.50797 -0.46519 -0.39054 -0.37896 -0.36272 -0.35936 -0.32589 -0.28485 -0.26117 -0.23665 -0.21852 -0.06555 -0.05899 -0.00151 0.00301 0.03429 0.04992 0.05454 0.05866 0.11404 0.13181 0.15799 0.20589 0.24735 0.27545 0.28877 0.30057 0.31691 0.31781 0.35927 0.36225 0.36986 0.40666 0.42347 0.43518 0.45461 0.45929 0.48854 0.51470 0.55540 0.59701 0.61405 0.66333 0.69584 0.79041 0.86115 0.90632 0.92803 1.12341 1.19635 1.29020 5.06800 5.09241 5.19202 7.19523 7.52391 22.29214 22.46693 22.59516 22.67692 191.56282 -0.00004 0.00005 -0.00026 -0.00030 -0.00025 -0.00034 -0.00005 -0.00004 0.00000 0.12865 0.50740 0.10927 -0.25446 -0.02020 0.07884 0.15179 -0.04194 -0.03662 0.07484 -0.00001 -0.02457 0.00000 0.00009 0.00000 0.00000 0.00004 -0.18940 0.05758 0.00001 -0.02318 -0.00606 0.00000 0.01826 0.02513 -0.01660 -0.03996 -0.12391 0.05373 0.02678 0.00000 -0.06450 -0.00001 0.01310 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-0.02290 -0.00266 0.00000 -0.06564 -0.05625 0.00000 0.06594 -0.02780 -0.07581 0.04421 0.12816 0.07060 0.03838 0.00000 -0.01544 0.00011 -0.14388 -0.00003 -0.06802 -0.14853 0.00001 0.06000 -0.06413 0.03018 0.00001 -0.12000 0.08478 0.00000 0.01673 -0.05860 0.04935 0.09614 -0.08203 0.07349 -0.24011 0.07153 -1.17176 -0.32287 0.93018 0.00000 0.01066 0.02539 -0.07300 0.02161 0.02097 0.02050 0.00100 0.00514 0.00805 0.00018 -0.00040 0.00091 -0.00013 0.00162 0.00225 0.00226 -0.00033 0.00000 0.01779 0.00483 -0.01967 0.00966 -0.04164 -0.03576 -0.04171 -0.08970 -0.14311 -0.01564 0.00000 -0.01078 0.00000 0.03232 0.00000 0.00000 0.00000 -0.03177 0.08838 0.00001 -0.26194 -0.26866 -0.00002 0.31280 0.22706 -0.64711 0.85468 1.08120 0.51325 1.29897 0.00000 0.08855 0.00085 -1.11409 0.00026 0.15796 -2.50329 0.00008 -0.38846 -1.06790 -0.46752 0.00008 -0.74811 0.82055 -0.00008 1.69438 0.48426 1.13748 2.21557 -0.55498 -0.45307 0.35047 0.27288 3.44274 0.82121 -3.09535 0.00000 0.03679 -0.24467 0.47629 -0.29706 -0.04157 -0.08361 0.02026 -0.02624 -0.03771 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21458 0.78997 0.91674 1.37719 1.36608 0.16716 0.54001 0.55294 0.00556 0.02605 0.02014 0.74107 1.22732 0.97778 1.00796 1.10217 0.82913 1.79595 1.79302 1.80632 0.21044 0.21092 0.20957 0.67798 0.63967 0.80082 0.45019 0.37560 0.84487 1.17452 0.81415 0.75368 0.54596 0.76732 0.92112 0.84804 -0.08015 0.00354 0.26794 1.17440 0.81423 0.75868 0.44877 0.88999 0.92798 0.79591 -0.07441 0.10158 0.22356 1.17439 0.81421 0.74823 0.68019 0.80476 0.96558 0.83991 0.02978 0.18684 0.29224 1.17443 0.81424 0.75546 0.64612 0.94283 0.83154 0.82300 0.12757 0.10504 0.30866 0.50795 0.22996 0.50434 0.21222 0.50632 0.22018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br S C C C C H H H 0.023586 0.299233 -0.016122 -0.060687 -0.536138 -0.528899 0.262088 0.283440 0.273500 0.00000 -4.92660476e-01 -1.82674174e-01 -1.70707266e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2522 -0.4643 0.0000 1.3355 -51.0795 -45.6494 -55.2510 1.9765 -0.0001 -0.0002 -0.4195 5.0106 -4.5910 1.9765 -0.0001 -0.0002 -34.9561 -16.4915 0.0039 -12.9941 -12.9335 0.0006 -10.5965 -5.5091 0.0011 0.0001 -973.0610 -238.8587 -71.3404 39.3882 0.0148 24.5883 0.0004 0.0211 0.0018 -216.3864 -194.4825 -63.8744 0.0000 0.0066 6.0635 0 -565.3407292 3.089E-9 0.001441 -0.3119094,3.725236,-3.4133266,1.4695109,-0.0000989,-0.0001478 C01 [X(C4H3Br1S1)] -0.4926605 -0.1826742 -0.0000171 @ -0.000456049 0.000041145 0.000001390 -0.002631663 0.000683468 0.000001034 -0.001662217 0.001076033 -0.000000488 -0.001317995 0.001001478 -0.000002809 0.004833431 -0.001441403 -0.000001806 0.002624122 -0.002685810 0.000000552 0.000059077 0.000541350 0.000000866 -0.000887645 -0.000147233 0.000000635 -0.000561062 0.000930972 0.000000626 160.0118 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000013383 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H3BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0118 0 1 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25411.inp" -scrdir="/scratch/" chk=000013383-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 000013383 1 2 3 4 5 6 7 8 9 79 32 12 12 12 12 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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| 0.004842 0.001447 0.009903 0.004656 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.605129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 235.9005742510 75 163 75 25 25 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 160.0118 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 4.516899 0.000000 1.947383 2.620638 0.000000 2.981551 2.645165 1.444782 0.000000 2.940236 1.789100 1.385178 2.383221 0.000000 4.198655 1.792971 2.348254 1.386058 2.545213 0.000000 3.182932 3.702899 2.245150 1.091932 3.408680 2.192193 0.000000 3.222924 2.522494 2.233638 3.434942 1.087670 3.608013 4.416238 0.000000 5.183414 2.518296 3.403479 2.229104 3.605668 1.088216 2.669211 4.646269 0.000000 C4H3BrS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 160.0118 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 6.7617990 0.8785665 0.7775401 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= 1035 NPrTT= 4872 LenC2= 1027 LenP2D= 3845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 2.81D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -565.186846455098 -565.191249204824 -0.004402749726 -565.325082420946 -0.133833216122 -565.324993956026 0.000088464920 -565.340646826484 -0.015652870458 -565.340707222741 -0.000060396257 -565.340744936097 -0.000037713356 -565.340750044002 -0.000005107905 -565.340750593936 -0.000000549934 -565.340750615388 -0.000000021452 -565.340750618251 -0.000000002863 -565.340750618256 -0.000000000005 -565.340750618254 0.000000000002 -565.340750618 13 5.546286062605e+02 -1.800732767812e+03 4.448628366823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4993514. IVT= 36463 IEndB= 36463 NGot= 939524096 MDV= 935424959 LenX= 935424959 LenY= 935418893 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523927 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4958347. 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 29 vectors produced by pass 0 Test12= 4.17D-15 3.33D-09 XBig12= 2.08D+02 9.24D+00. AX will form 29 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.17D-15 3.33D-09 XBig12= 5.21D+01 1.76D+00. 27 vectors produced by pass 2 Test12= 4.17D-15 3.33D-09 XBig12= 9.89D-01 3.05D-01. 27 vectors produced by pass 3 Test12= 4.17D-15 3.33D-09 XBig12= 2.27D-03 9.75D-03. 24 vectors produced by pass 4 Test12= 4.17D-15 3.33D-09 XBig12= 7.88D-07 1.91D-04. 6 vectors produced by pass 5 Test12= 4.17D-15 3.33D-09 XBig12= 4.48D-11 1.13D-06. 1 vectors produced by pass 6 Test12= 4.17D-15 3.33D-09 XBig12= 3.91D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 141 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.357 -0.692 65.820 0.001 0.001 25.384 209.119 -8.592 140.677 0.005 0.002 34.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT111.600S 2017-04-20T22:46:54.000+02:00 -88.13618 -9.97017 -9.94628 -9.94536 -9.93145 -7.73768 -5.75956 -5.75476 -5.74932 -0.82973 -0.76184 -0.68440 -0.66361 -0.53405 -0.50797 -0.46518 -0.39054 -0.37896 -0.36272 -0.35936 -0.32588 -0.28484 -0.26117 -0.23664 -0.21851 -0.06554 -0.05899 -0.00151 0.00301 0.03429 0.04991 0.05453 0.05866 0.11405 0.13180 0.15800 0.20589 0.24737 0.27545 0.28876 0.30057 0.31691 0.31777 0.35926 0.36227 0.36987 0.40667 0.42348 0.43522 0.45470 0.45933 0.48855 0.51471 0.55541 0.59701 0.61408 0.66331 0.69586 0.79040 0.86116 0.90632 0.92804 1.12342 1.19634 1.29020 5.06801 5.09241 5.19203 7.19524 7.52392 22.29214 22.46693 22.59516 22.67692 191.56283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br S C C C C H H H 0.023603 0.299233 -0.016067 -0.060730 -0.536183 -0.528904 0.262101 0.283448 0.273499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br S C C C C 0.023603 0.299233 -0.016067 0.201372 -0.252735 -0.255405 0.00000 4.81511856e-01 2.10135554e-01 -1.71190911e-05 1.06356943e+02 -6.91551855e-01 6.58204417e+01 8.43482239e-04 6.26890784e-04 2.53837417e+01 -4.9623 -2.6570 -0.0012 -0.0011 0.0014 24.7928 176.6260 225.3271 301.2101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 176.6204 225.3268 301.2100 433.2558 592.6620 606.0407 670.8595 730.4149 765.6099 802.8429 858.1810 882.2149 1074.9689 1090.9260 1189.4654 1334.9749 1436.6090 1501.4939 3191.1346 3239.9331 3245.6150 8.0498 6.5543 16.0207 4.3466 3.4384 9.3047 1.2229 7.3217 1.2763 5.2402 5.2747 1.3117 1.7193 1.1078 1.3168 2.3253 8.6874 6.1003 1.0930 1.0984 1.0988 0.1480 0.1961 0.8564 0.4807 0.7116 2.0135 0.3243 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