Gaussian 09 GINC-KIMIK2021 CBGUSER 000186114 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 82.0376 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25858.inp" -scrdir="/scratch/" chk=000186114.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186114 1 2 3 4 5 6 7 8 9 16 16 14 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 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 1 2 3 3 3 4 4 6 5 6 5 4 5 7 6 8 9 1.4211 1.4074 1.1987 1.4248 1.4115 1.0073 1.3592 1.0763 1.068 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 4 4 5 3 3 6 1 1 2 1 1 4 1 3 3 3 4 4 4 5 5 5 6 6 6 6 5 7 7 6 8 8 2 3 3 4 9 9 107.7632 109.171 125.0355 125.7936 106.9508 122.0326 131.0166 122.7236 105.9149 131.3615 110.2001 113.427 136.3729 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 5 5 7 7 4 4 7 7 3 3 8 8 1 1 1 1 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 2 3 4 9 6 8 6 8 1 2 1 2 1 9 1 9 179.991 0.0115 -0.0071 179.998 0.0077 -179.9969 179.9936 -0.011 -0.0118 -179.9889 -179.9976 0.0253 -0.0003 179.9929 -179.9951 -0.0019 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= 903 NPrTT= 4791 LenC2= 893 LenP2D= 3679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.72D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01433 0.01477 0.01506 0.01919 0.02046 0.02409 0.13123 0.16021 0.16064 0.22244 0.25237 0.29219 0.34951 0.36563 0.37973 0.40135 0.43017 0.45138 0.46760 0.53684 0.95976 RFO step: Lambda=-4.16094223D-05 EMin= 1.43300982D-02 1 2 3 0.00296172 0.00000590 0.00000000 0.00000610 0.00000172 0.00000172 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 2.73712 2.68513 2.34470 2.66843 2.65413 1.92333 2.58498 2.05278 2.05129 1.88012 1.94421 2.20175 2.13723 1.86211 2.14281 2.27827 2.17997 1.82223 2.28099 1.91612 2.03519 2.33187 3.14113 0.00050 -0.00030 3.14144 0.00037 -3.14143 -3.14138 0.00000 -0.00054 -3.14109 3.14120 0.00065 -0.00003 3.14138 -3.14139 0.00002 0.00084 -0.00056 -0.00012 0.00086 -0.00191 -0.00078 -0.00115 -0.00059 -0.00078 0.00041 0.00017 0.00075 -0.00093 0.00025 0.00041 -0.00066 -0.00032 -0.00041 0.00073 -0.00042 0.00069 -0.00027 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00013 -0.00001 0.00017 -0.00019 -0.00011 0.00004 0.00009 0.00001 0.00001 -0.00024 -0.00003 0.00016 -0.00013 0.00000 0.00002 -0.00002 -0.00008 0.00017 -0.00009 0.00011 0.00007 -0.00018 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00288 -0.00120 0.00095 0.00106 -0.00503 -0.00145 -0.00172 -0.00153 -0.00197 0.00073 0.00060 0.00587 -0.00647 0.00094 0.00306 -0.00400 -0.00162 -0.00084 0.00247 -0.00143 0.00455 -0.00311 0.00156 -0.00166 0.00098 0.00057 -0.00125 -0.00061 -0.00094 -0.00029 0.00180 -0.00168 0.00150 -0.00198 0.00013 0.00064 -0.00059 -0.00008 0.00301 -0.00121 0.00112 0.00087 -0.00514 -0.00141 -0.00163 -0.00152 -0.00196 0.00049 0.00056 0.00603 -0.00660 0.00094 0.00308 -0.00402 -0.00171 -0.00067 0.00237 -0.00133 0.00462 -0.00329 0.00155 -0.00165 0.00098 0.00057 -0.00125 -0.00060 -0.00094 -0.00029 0.00179 -0.00168 0.00150 -0.00197 0.00013 0.00063 -0.00058 -0.00008 2.74013 2.68392 2.34582 2.66929 2.64899 1.92191 2.58336 2.05126 2.04933 1.88060 1.94477 2.20778 2.13063 1.86305 2.14589 2.27425 2.17826 1.82156 2.28336 1.91479 2.03981 2.32858 -3.14051 -0.00115 0.00067 -3.14118 -0.00088 3.14115 3.14087 -0.00029 0.00125 3.14042 -3.14048 -0.00132 0.00010 -3.14117 3.14121 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001910 0.000565 0.009638 0.002961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.084670e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 6 5 6 5 4 5 7 6 8 9 1.4484 1.4209 1.2408 1.4121 1.4045 1.0178 1.3679 1.0863 1.0855 -DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0019|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 5 3 3 6 1 1 2 1 1 4 1 3 3 3 4 4 4 5 5 5 6 6 6 6 5 7 7 6 8 8 2 3 3 4 9 9 107.7227 111.395 126.1508 122.4541 106.6909 122.774 130.5351 124.9032 104.4058 130.691 109.7855 116.608 133.6065 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 5 5 5 5 7 7 4 4 7 7 3 3 8 1 1 1 1 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 2 3 4 9 6 8 6 8 1 2 1 2 1 9 1 -180.0263 0.0288 -0.0172 -180.009 0.0213 180.0094 180.0122 0.0003 -0.031 180.0286 -180.0223 0.0374 -0.0019 -180.012 180.0113 -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 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; 0.000000 2.301716 0.000000 2.260950 2.380163 0.000000 2.269165 3.489805 1.424794 0.000000 1.421084 1.198651 1.411509 2.311546 0.000000 1.407359 3.429049 2.237561 1.359197 2.284832 0.000000 3.237592 2.793944 1.007298 2.166224 2.161052 3.205016 0.000000 3.325570 4.474309 2.194360 1.076302 3.330257 2.219457 2.575432 0.000000 2.077583 4.324863 3.301429 2.255973 3.252180 1.067968 4.255130 2.839592 0.000000 8.7286464 3.9554460 2.7219677 -9.96575 -1.05304 -0.97618 -0.88220 -0.70759 -0.61099 -0.58524 -0.50377 -0.44987 -0.44004 -0.43382 -0.37689 -0.34324 -0.32497 -0.31067 -0.24705 -0.20307 -0.03172 -0.00419 0.02590 0.07796 0.09941 0.10764 0.12545 0.18195 0.21502 0.24217 0.27820 0.29018 0.29135 0.31122 0.31874 0.33128 0.34784 0.37054 0.38363 0.51817 0.54142 0.57248 0.58795 0.67453 0.69041 0.77890 0.78975 0.79115 0.80033 0.84447 0.85963 0.99027 1.05473 1.10273 1.21747 1.32143 1.60490 1.64477 22.31553 22.37198 22.59276 31.40542 41.45981 41.51980 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 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 -18.82913 -18.75534 -14.06586 -10.05389 -9.97062 -9.96575 -1.05304 -0.97618 -0.88220 -0.70759 -0.61099 -0.58524 -0.50377 -0.44987 -0.44004 -0.43382 -0.37689 -0.34324 -0.32497 -0.31067 -0.24705 -0.20307 -0.03172 -0.00419 0.02590 0.07796 0.09941 0.10764 0.12545 0.18195 0.21502 0.24217 0.27820 0.29018 0.29135 0.31122 0.31874 0.33128 0.34784 0.37054 0.38363 0.51817 0.54142 0.57248 0.58795 0.67453 0.69041 0.77890 0.78975 0.79115 0.80033 0.84447 0.85963 0.99027 1.05473 1.10273 1.21747 1.32143 1.60490 1.64477 22.31553 22.37198 22.59276 31.40542 41.45981 41.51980 0.58053 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.09816 0.05836 0.05409 0.02522 -0.02102 0.03472 -0.00339 -0.01811 0.00000 -0.00789 -0.00245 0.04848 0.00000 0.00000 -0.01199 0.00000 0.00000 -0.00003 0.03728 0.02754 0.02537 0.01975 -0.04427 -0.00493 -0.00817 0.00000 0.00220 -0.01839 0.01072 0.00000 -0.01078 0.00000 -0.00176 -0.00898 -0.00177 0.00000 0.00899 0.01554 -0.01032 -0.00499 0.00000 -0.01491 0.01006 0.00008 -0.02126 0.00119 -0.01437 0.00250 -0.00335 0.00290 0.00023 0.03635 0.07800 0.12245 0.00160 0.00009 -0.00025 -0.00445 -1.72277 0.16531 0.45929 0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.13019 0.07777 0.07223 0.03395 -0.02826 0.04687 -0.00463 -0.02435 0.00000 -0.01062 -0.00329 0.06517 0.00000 -0.00001 -0.01577 0.00000 0.00001 -0.00004 0.05024 0.03681 0.03338 0.02601 -0.05996 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0.07083 0.02999 -0.23464 -0.00002 0.00003 0.16763 -0.00003 -0.00006 0.00045 -0.50198 -0.41826 -0.55080 -0.41084 0.62073 -0.06453 0.42209 -0.00012 -0.21566 0.18664 0.00207 0.00007 -0.15624 -0.00019 -0.55524 -0.32396 -0.83403 0.00013 -0.11006 0.04985 0.48312 -0.31552 0.00021 -0.23628 -0.26931 -0.00240 -0.03786 -0.35905 0.38234 -0.23115 0.23384 0.24158 0.40003 0.71629 2.07979 3.25408 0.08088 -0.00054 0.01090 -0.00664 0.52266 -0.04558 -0.00064 -0.00004 -0.00001 -0.00013 0.00027 -0.00007 -0.03416 0.06858 0.01776 -0.16068 -0.28223 -0.16630 -0.27389 -0.14790 0.00009 -0.17193 0.08766 -0.25214 0.00001 0.00004 0.15684 0.00000 0.00000 0.00003 0.12566 0.19218 0.19614 -0.30898 0.07126 -0.11903 -0.10019 0.00007 0.37241 -0.04526 -0.03251 0.00000 -0.06422 0.00007 0.15168 -0.31857 -0.13482 0.00007 0.04281 -0.16373 0.12485 0.16105 -0.00018 -0.13469 -0.13439 -0.00133 0.13902 0.26544 0.03779 -0.32280 -0.57058 0.09924 0.31791 -0.09387 0.04968 0.00733 -0.00326 0.00764 0.00933 0.00053 0.00346 0.00095 0.00153 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0.00011 0.21486 -1.12687 -0.01029 -0.84465 -0.35721 -0.04838 -0.54485 -1.66698 2.79186 -1.88174 2.63000 -0.62155 -0.93310 -0.14664 -0.07799 -0.02682 0.03014 -0.05476 0.00224 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 N 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 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 N 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 1.13243 0.85923 0.96335 0.87846 1.01000 1.16313 1.24501 0.15403 0.34430 0.46473 1.13245 0.85924 0.97668 0.81370 1.06200 1.28071 1.07319 0.19556 0.41929 0.37086 1.15912 0.83129 0.82770 0.70321 0.95860 0.99032 1.17862 0.09776 0.19802 0.47928 1.17434 0.81443 0.76166 0.41408 0.83786 0.91998 0.85401 0.04930 0.08495 0.25403 1.17441 0.81442 0.79362 0.12059 0.88237 0.80624 0.82426 0.04340 0.17389 0.15219 1.17439 0.81430 0.77506 0.41847 0.75689 0.95030 0.86780 0.03016 0.09478 0.23603 0.48980 0.16896 0.51199 0.21433 0.51504 0.20945 -4.4144 2.8045 -0.0004 5.2299 -37.0838 -28.2885 -35.4215 1.4564 -0.0007 -0.0001 -3.4859 5.3094 -1.8235 1.4564 -0.0007 -0.0001 -22.0589 11.7272 -0.0023 -4.0514 -1.4817 -0.0013 5.3436 -1.8958 -0.0006 -0.0002 -354.8654 -135.9638 -33.8889 -2.6378 -0.0064 6.8304 -0.0014 -0.0040 -0.0022 -69.7892 -66.4961 -36.2315 -0.0003 -0.0017 0.0065 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; 0.000000 2.386217 0.000000 2.254505 2.405094 0.000000 2.281677 3.540145 1.412070 0.000000 1.448421 1.240761 1.404507 2.326704 0.000000 1.420910 3.512079 2.230397 1.367915 2.317306 0.000000 3.233594 2.760839 1.017780 2.173806 2.131362 3.214276 0.000000 3.347289 4.526696 2.198785 1.086287 3.353458 2.232193 2.602118 0.000000 2.139839 4.457065 3.306767 2.257813 3.322139 1.085496 4.273352 2.822853 0.000000 8.7466129 3.8072307 2.6526038 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= 66 66 66 66 66 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= 903 NPrTT= 4791 LenC2= 892 LenP2D= 3673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.60D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -320.789115302480 -320.678637052576 0.110478249904 -320.881512418610 -0.202875366034 -320.905513266164 -0.024000847554 -320.915689201151 -0.010175934987 -320.917705253196 -0.002016052045 -320.918043425582 -0.000338172386 -320.918054249642 -0.000010824060 -320.918056228577 -0.000001978935 -320.918109593057 -0.000053364481 -320.918109606116 -0.000000013059 -320.918109650154 -0.000000044038 -320.918109659845 -0.000000009691 -320.918109666301 -0.000000006455 -320.918109666491 -0.000000000190 -320.918109666507 -0.000000000016 -320.918109666510 -0.000000000003 -320.918109666509 0.000000000001 -320.918109667 18 3.198448934481e+02 -1.201772840593e+03 3.361944175686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363806. IVT= 32428 IEndB= 32428 NGot= 939524096 MDV= 937046303 LenX= 937046303 LenY= 937041506 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73676010e+00 1.10337584e+00 -1.51656947e-04 1 2 3 4 5 6 7 8 9 8 8 7 6 6 6 1 1 1 -0.005024963 -0.005568704 -0.000017108 0.069307370 0.003395203 -0.000008818 -0.015090332 -0.020100144 -0.000020867 0.006935803 0.007261081 0.000005692 -0.043731776 0.013269387 0.000040291 0.000592172 -0.002458691 0.000004791 0.006458200 0.006313731 -0.000000369 -0.006245497 0.002923068 -0.000001489 -0.013200979 -0.005034931 -0.000002125 0.069307370 0.017242866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -320.922698693832 -320.922835815139 -0.000137121306 -320.922768907042 0.000066908096 -320.922905571654 -0.000136664612 -320.922908473038 -0.000002901384 -320.922909197433 -0.000000724395 -320.922980479775 -0.000071282342 -320.922980528318 -0.000000048543 -320.922980518717 0.000000009602 -320.922980538055 -0.000000019339 -320.922980539963 -0.000000001908 -320.922980539971 -0.000000000008 -320.922980539985 -0.000000000014 -320.922980539987 -0.000000000002 -320.922980540 14 3.195707439467e+02 -1.196754140749e+03 3.338666571870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363806. IVT= 32428 IEndB= 32428 NGot= 939524096 MDV= 937046303 LenX= 937046303 LenY= 937041506 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 -18.832277 -18.758340 -14.071382 -10.056813 -9.975160 -9.969471 -1.040744 -0.956863 -0.885085 -0.709215 -0.606257 -0.585329 -0.508054 -0.446133 -0.434382 -0.433226 -0.377080 -0.341378 -0.319123 -0.311592 -0.244477 -0.204530 -0.037192 -0.013242 0.020053 0.070717 0.091095 0.099971 0.117188 0.172756 0.208155 0.242229 0.266546 0.287169 0.296341 0.313036 0.314456 0.329040 0.355924 0.369252 0.385687 0.502671 0.516852 0.565764 0.577195 0.677413 0.684755 0.771954 0.783534 0.790916 0.792339 0.838391 0.852072 0.983664 1.054238 1.087102 1.207772 1.314260 1.609194 1.644320 22.304220 22.361963 22.583643 31.399381 41.455855 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0.94749 -0.00177 0.44665 0.00097 3.00212 -0.27164 -0.52732 0.82015 -0.00105 -2.05611 0.62672 0.05077 0.00002 0.34178 0.87859 -0.01590 -1.04774 -0.48873 -0.03285 -0.41808 1.76769 2.79734 -1.75910 2.51540 -0.85233 -0.92861 -0.14786 -0.07288 -0.02005 0.03424 -0.07186 -0.00652 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 N 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 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 N 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 1.13247 0.85921 0.96402 0.89075 0.99751 1.15902 1.24094 0.16359 0.35239 0.46740 1.13254 0.85916 0.98027 0.83745 1.02601 1.27330 1.07891 0.21081 0.43165 0.38731 1.15912 0.83127 0.82984 0.69991 0.96367 0.99249 1.17177 0.08569 0.20291 0.47140 1.17434 0.81444 0.76187 0.41619 0.83708 0.91958 0.85193 0.04862 0.08069 0.25295 1.17450 0.81443 0.79389 0.14254 0.87057 0.78829 0.81422 0.03446 0.17710 0.16045 1.17442 0.81433 0.77294 0.43326 0.75512 0.93748 0.86402 0.02720 0.08863 0.23871 0.48547 0.16869 0.50728 0.22074 0.50682 0.22397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O N C C C H H H -0.227302 -0.217414 -0.408075 -0.157686 0.229548 -0.106108 0.345842 0.271986 0.269210 0.00000 -1.83477982e+00 1.10969585e+00 -1.39981278e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6635 2.8206 -0.0004 5.4502 -37.2327 -28.5013 -35.5975 1.3477 -0.0012 0.0009 -3.4555 5.2759 -1.8203 1.3477 -0.0012 0.0009 -25.5338 11.6555 0.0013 -4.4779 -2.2338 0.0002 4.8949 -1.7865 0.0029 0.0005 -367.3659 -137.8191 -34.1827 -5.2770 -0.0075 4.3418 0.0053 -0.0048 0.0012 -71.4250 -68.9353 -36.2387 -0.0002 -0.0023 -0.9050 0 -320.9229805 3.763E-9 7.538E-4 -2.5691022,3.9224708,-1.3533686,1.0020116,-0.0009078,0.0006396 C01 [X(C3H3N1O2)] -1.8347798 1.1096958 -0.00014 @ -0.001000181 0.000109471 -0.000045667 -0.000120459 -0.000449404 -0.000043683 0.000762637 -0.000558809 -0.000046787 -0.000437790 -0.000794318 0.000019139 0.000123942 0.003039427 0.000126002 -0.000290382 -0.000471998 0.000007045 0.000617070 -0.000993250 -0.000006824 0.000147591 -0.000771248 -0.000004213 0.000197573 0.000890130 -0.000005012 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000186114 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H3NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17583.inp" -scrdir="/scratch/" chk=000186114-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 000186114 1 2 3 4 5 6 7 8 9 16 16 14 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 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| 0.003032 0.000755 0.011849 0.004211 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.785530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 222.3937405926 66 156 66 22 22 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 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; 0.000000 2.386218 0.000000 2.254505 2.405095 0.000000 2.281678 3.540146 1.412070 0.000000 1.448422 1.240761 1.404507 2.326705 0.000000 1.420910 3.512080 2.230396 1.367914 2.317306 0.000000 3.233594 2.760839 1.017780 2.173807 2.131361 3.214276 0.000000 3.347290 4.526697 2.198785 1.086286 3.353458 2.232193 2.602118 0.000000 2.139838 4.457065 3.306767 2.257813 3.322139 1.085496 4.273351 2.822853 0.000000 C3H3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:1.3,2.3,3.3,5.1/rA:9OO1NC3C3C3HHH/rB:;;s3;s1s2s3;s1s4;s3;s4;s6;/rC:;;;;;;;;; 8.7466118 3.8072298 2.6526033 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= 903 NPrTT= 4791 LenC2= 892 LenP2D= 3673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.60D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -320.791703251909 -320.631133104723 0.160570147186 -320.823775877606 -0.192642772883 -320.916345514227 -0.092569636621 -320.918897554396 -0.002552040169 -320.922526060231 -0.003628505835 -320.922866061106 -0.000340000875 -320.922898386843 -0.000032325737 -320.922911176155 -0.000012789312 -320.922911608896 -0.000000432740 -320.922975462050 -0.000063853155 -320.922975511250 -0.000000049199 -320.922975498746 0.000000012504 -320.922975519815 -0.000000021069 -320.922975521171 -0.000000001357 -320.922975521196 -0.000000000024 -320.922975521199 -0.000000000003 -320.922975521200 -0.000000000001 -320.922975521 18 3.195707711092e+02 -1.196754163626e+03 3.338666764031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3363914. IVT= 32536 IEndB= 32536 NGot= 939524096 MDV= 937046195 LenX= 937046195 LenY= 937041398 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= 2211 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= 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= 939523936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3332573. 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= 2211 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. 27 vectors produced by pass 0 Test12= 3.23D-15 3.33D-09 XBig12= 1.02D+02 6.59D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.23D-15 3.33D-09 XBig12= 5.46D+01 2.06D+00. 27 vectors produced by pass 2 Test12= 3.23D-15 3.33D-09 XBig12= 3.00D-01 1.04D-01. 27 vectors produced by pass 3 Test12= 3.23D-15 3.33D-09 XBig12= 1.97D-04 3.29D-03. 22 vectors produced by pass 4 Test12= 3.23D-15 3.33D-09 XBig12= 8.67D-08 6.10D-05. 5 vectors produced by pass 5 Test12= 3.23D-15 3.33D-09 XBig12= 6.47D-12 4.98D-07. 2 vectors produced by pass 6 Test12= 3.23D-15 3.33D-09 XBig12= 6.47D-16 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 137 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 40.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.173 0.672 44.312 0.002 0.000 18.976 114.476 2.014 95.777 0.007 -0.002 25.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT87.200S 2017-10-10T00:26:02.000+02:00 -18.83228 -18.75834 -14.07138 -10.05681 -9.97516 -9.96947 -1.04074 -0.95686 -0.88508 -0.70921 -0.60626 -0.58533 -0.50805 -0.44613 -0.43438 -0.43323 -0.37708 -0.34138 -0.31912 -0.31159 -0.24447 -0.20453 -0.03719 -0.01324 0.02005 0.07072 0.09110 0.09997 0.11719 0.17276 0.20814 0.24223 0.26654 0.28716 0.29634 0.31303 0.31445 0.32904 0.35592 0.36925 0.38568 0.50267 0.51685 0.56576 0.57720 0.67741 0.68476 0.77195 0.78354 0.79091 0.79235 0.83839 0.85208 0.98367 1.05420 1.08710 1.20775 1.31426 1.60919 1.64432 22.30422 22.36197 22.58365 31.39938 41.45585 41.51678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O N C C C H H H -0.227295 -0.217397 -0.408083 -0.157676 0.229525 -0.106124 0.345849 0.271992 0.269209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.227295 -0.217397 -0.062234 0.114316 0.229525 0.163085 0.00000 -1.78493519e+00 1.18815945e+00 -1.39602001e-04 5.71726463e+01 6.72047769e-01 4.43117572e+01 1.64980929e-03 -1.55965393e-04 1.89762236e+01 -14.1793 -0.0011 -0.0009 -0.0005 20.6376 34.9161 250.2034 459.0390 567.1188 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 250.1994 459.0377 567.1100 576.1408 668.3653 687.1785 707.6933 795.4921 803.9671 870.0243 1002.3738 1049.6387 1095.0190 1150.5839 1305.0109 1368.1236 1583.8667 1752.1242 3244.0991 3279.4696 3620.6321 6.6780 7.3375 2.4396 1.3998 2.4307 9.7644 1.9602 6.3342 1.2913 7.8051 4.3562 2.6651 1.7106 1.6296 1.6162 2.0445 4.8316 10.9347 1.0921 1.1127 1.0815 0.2463 0.9110 0.4623 0.2738 0.6397 2.7167 0.5784 2.3617 0.4918 3.4809 2.5788 1.7300 1.2085 1.2711 1.6217 2.2547 7.1414 19.7782 6.7716 7.0505 8.3534 1.1659 1.7918 21.0357 61.9750 152.7773 1.1167 40.5840 57.0892 2.3207 0.1695 32.5299 66.1291 9.0294 21.9778 9.6107 26.7258 1.5084 591.9464 3.5006 0.8978 79.1281 8 8 7 6 6 6 1 1 1 0.00 0.00 0.31 0.00 0.00 -0.32 0.00 0.00 0.33 0.00 0.00 -0.22 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.54 0.00 0.00 -0.50 -0.16 -0.25 0.00 0.03 0.45 0.00 0.15 -0.20 0.00 0.13 0.09 0.00 0.00 -0.22 0.00 -0.15 0.08 0.00 0.39 -0.29 0.00 0.27 0.26 0.00 -0.31 0.25 0.00 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 -0.76 0.00 0.00 -0.19 0.00 0.00 0.52 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.92 0.00 0.00 0.35 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.30 0.00 0.00 0.09 0.00 0.00 -0.30 0.00 0.00 -0.57 0.00 0.00 -0.68 -0.21 0.18 0.00 0.50 -0.01 0.00 -0.10 -0.19 0.00 -0.26 -0.05 0.00 0.36 0.08 0.00 -0.31 -0.03 0.00 -0.48 -0.05 0.00 -0.07 0.18 0.00 -0.18 -0.18 0.00 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 -0.49 0.00 0.00 -0.79 0.19 0.37 0.00 -0.08 0.04 0.00 -0.03 -0.29 0.00 -0.09 0.08 0.00 -0.09 -0.33 0.00 0.00 0.08 0.00 0.26 -0.40 0.00 0.06 0.26 0.00 0.42 -0.34 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 0.57 -0.20 0.31 0.00 -0.12 0.04 0.00 0.24 -0.01 0.00 0.35 -0.29 0.00 -0.06 0.14 0.00 -0.17 -0.28 0.00 0.03 0.06 0.00 0.55 -0.08 0.00 -0.13 -0.34 0.00 0.30 -0.07 0.00 0.00 -0.02 0.00 -0.05 0.09 0.00 0.09 0.03 0.00 -0.01 -0.02 0.00 -0.39 -0.04 0.00 -0.29 0.18 0.00 0.46 0.49 0.00 -0.40 -0.07 0.00 -0.01 0.05 0.00 0.07 0.03 0.00 0.03 0.23 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 -0.09 -0.02 0.00 0.23 0.17 0.00 -0.55 -0.68 0.00 -0.02 -0.10 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.12 0.06 0.00 -0.15 0.06 0.00 0.00 0.05 0.00 -0.05 -0.08 0.00 0.47 -0.05 0.00 0.04 0.31 0.00 0.46 -0.63 0.00 0.08 0.02 0.00 -0.03 -0.01 0.00 0.10 -0.07 0.00 -0.09 -0.04 0.00 0.00 0.12 0.00 -0.07 0.01 0.00 0.51 -0.21 0.00 -0.37 -0.35 0.00 -0.47 0.41 0.00 0.02 -0.04 0.00 -0.04 -0.01 0.00 0.05 -0.09 0.00 0.08 0.04 0.00 0.02 0.07 0.00 -0.10 0.12 0.00 -0.41 0.06 0.00 -0.38 -0.52 0.00 0.43 -0.41 0.00 0.01 0.01 0.00 -0.06 0.02 0.00 0.21 0.01 0.00 -0.16 -0.05 0.00 0.03 -0.08 0.00 0.04 0.01 0.00 -0.82 0.37 0.00 0.00 0.18 0.00 -0.15 0.21 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.01 -0.07 0.00 0.07 0.43 0.00 0.01 0.00 0.00 0.05 -0.39 0.00 -0.38 0.06 0.00 -0.52 -0.16 0.00 -0.46 0.01 0.00 0.03 -0.02 0.00 0.43 -0.02 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 -0.78 0.10 0.00 0.03 0.02 0.00 -0.39 0.11 0.00 0.00 -0.02 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.01 0.00 0.66 -0.55 0.00 -0.37 -0.35 0.00 0.00 0.00 0.00 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0.477983e-15 -15.320588 -35.276956 0.631734e+13 12.800534 29.474320 0.167995e-27 -27.774705 -63.953621 1 0.779991e+00 -0.107910 -0.248473 2 0.370827e+00 -0.430829 -0.992021 3 0.272160e+00 -0.565176 -1.301366 4 0.265509e+00 -0.575920 -1.326106 0.222033e+01 0.346417 0.797655 1 0.142649e+01 0.154269 0.355218 2 0.112250e+01 0.050188 0.115563 3 0.106927e+01 0.029088 0.066978 4 0.106612e+01 0.027807 0.064029 0.100000e+01 0.000000 0.000000 0.308112e+08 7.488709 17.243390 0.923439e+05 4.965408 11.433275 000186114 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5369 3.0200 -0.0004 5.4501 -37.0569 -28.7924 -35.5975 1.8252 -0.0011 0.0009 -3.2413 5.0232 -1.7819 1.8252 -0.0011 0.0009 -25.2544 14.4468 0.0022 -3.7572 -0.5266 0.0006 4.9796 -1.0656 0.0031 0.0006 -367.2222 -140.2492 -34.1828 2.1007 -0.0073 7.8223 0.0053 -0.0049 0.0014 -70.6510 -68.9981 -36.1417 0.0000 -0.0021 0.3931 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