Gaussian 09 GINC-KIMIK2022 CBGUSER 000187872 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 38.0281 -1 1 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22986.inp" -scrdir="/scratch/" chk=000187872.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 000187872 1 2 3 4 5 6 7 8 9 14 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 2 2 3 3 3 2 9 3 4 5 6 7 8 1.4285 1.0104 1.5917 1.1212 1.1126 1.0826 1.088 1.0853 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 2 1 1 1 3 3 4 2 2 2 6 6 7 1 2 2 2 2 2 2 3 3 3 3 3 3 9 3 4 5 4 5 5 6 7 8 7 8 8 109.9819 115.7286 115.5223 108.1839 104.1608 106.256 106.2459 111.7555 107.8429 109.3731 109.8553 109.8901 108.0299 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 9 9 9 1 1 1 4 4 4 5 5 5 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 5 6 7 8 6 7 8 6 7 8 -66.9466 55.1271 174.0177 -173.571 -52.732 64.5168 58.4877 179.3268 -63.4244 -53.4818 67.3572 -175.394 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 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= 465 NPrTT= 2292 LenC2= 465 LenP2D= 1952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 42 RedAO= T EigKep= 7.75D-03 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00850 0.04456 0.05048 0.05860 0.06201 0.10169 0.13381 0.14888 0.16151 0.16287 0.18004 0.20888 0.23140 0.30102 0.32231 0.34651 0.35256 0.35686 0.42271 0.45092 RFO step: Lambda=-9.89027812D-07. 1 2 3 0.00264214 0.00000425 0.00000000 0.00000403 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 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 2.74819 1.99783 3.00632 2.18329 2.11935 2.12399 2.09782 2.10114 1.85062 2.02804 2.07563 1.88121 1.79312 1.84913 1.81420 1.99664 1.89659 1.89788 1.90937 1.88389 1.87587 -1.09348 1.06287 3.11893 -3.06484 -0.92574 1.11115 0.92157 3.06067 -1.18562 -0.97663 1.16248 -3.08381 -0.00009 -0.00059 -0.00015 -0.00008 -0.00002 -0.00019 0.00004 -0.00008 -0.00006 0.00000 -0.00006 -0.00008 0.00009 0.00007 -0.00001 -0.00016 0.00010 -0.00002 0.00001 0.00010 -0.00003 -0.00001 0.00007 -0.00004 0.00004 0.00002 0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00011 0.00014 -0.00019 0.00010 0.00000 0.00004 0.00000 0.00000 0.00007 -0.00005 0.00002 0.00003 0.00000 0.00005 -0.00004 0.00009 0.00021 -0.00009 -0.00004 -0.00013 -0.00005 0.00067 0.00064 0.00061 0.00035 0.00052 0.00052 0.00037 0.00053 0.00054 0.00040 0.00056 0.00057 -0.00025 -0.00150 -0.00104 -0.00032 -0.00015 -0.00066 0.00000 -0.00031 -0.00031 0.00020 -0.00057 -0.00116 0.00096 0.00068 0.00006 -0.00094 0.00040 -0.00002 -0.00005 0.00078 -0.00014 0.00076 0.00184 0.00062 0.00495 0.00454 0.00459 0.00474 0.00434 0.00438 0.00409 0.00368 0.00373 -0.00014 -0.00136 -0.00122 -0.00022 -0.00016 -0.00062 -0.00001 -0.00031 -0.00023 0.00015 -0.00056 -0.00113 0.00096 0.00073 0.00001 -0.00085 0.00061 -0.00011 -0.00009 0.00065 -0.00019 0.00143 0.00248 0.00124 0.00530 0.00506 0.00511 0.00511 0.00487 0.00492 0.00448 0.00424 0.00429 2.74805 1.99646 3.00510 2.18307 2.11919 2.12338 2.09782 2.10083 1.85039 2.02819 2.07508 1.88007 1.79408 1.84986 1.81422 1.99580 1.89720 1.89777 1.90928 1.88454 1.87568 -1.09204 1.06535 3.12017 -3.05954 -0.92068 1.11627 0.92668 3.06554 -1.18070 -0.97214 1.16672 -3.07952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000595 0.000126 0.007171 0.002642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324697e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 2 2 3 3 3 2 9 3 4 5 6 7 8 1.4543 1.0572 1.5909 1.1553 1.1215 1.124 1.1101 1.1119 -DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 1 1 1 3 3 4 2 2 2 6 6 7 1 2 2 2 2 2 2 3 3 3 3 3 3 9 3 4 5 4 5 5 6 7 8 7 8 8 106.0328 116.1983 118.9251 107.7851 102.738 105.9472 103.9463 114.3992 108.6666 108.7405 109.3988 107.9389 107.4793 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 9 9 9 1 1 1 4 4 4 5 5 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 5 6 7 8 6 7 8 6 7 -62.6515 60.8979 178.7017 -175.6026 -53.041 63.6645 52.8018 175.3634 -67.9311 -55.9566 66.605 -DE/DX = 0.0|-DE/DX = 0.0001|-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 38.0281 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; 0.000000 1.428511 0.000000 2.558931 1.591667 0.000000 2.162859 1.121213 2.159561 0.000000 2.066549 1.112639 2.182395 1.786922 0.000000 3.473692 2.232181 1.082556 2.488052 2.486729 0.000000 2.755447 2.185965 1.088021 3.056691 2.522649 1.776461 0.000000 2.860914 2.203943 1.085313 2.487817 3.080795 1.774621 1.758598 0.000000 1.010398 2.011967 2.822462 2.433159 2.917939 3.804866 3.120083 2.727335 0.000000 34.9298051 8.9559322 7.9894257 -0.29379 -0.18041 -0.16330 -0.11470 -0.09050 -0.06922 0.09286 0.14400 0.29663 0.30298 0.34508 0.36394 0.36685 0.39235 0.40765 0.43626 0.46899 0.47153 0.51550 0.53378 0.60017 0.64162 0.78137 0.83788 0.88358 1.01279 1.09514 1.17803 1.24421 1.27510 1.28853 1.29207 1.42843 1.58338 22.74313 22.83710 31.77244 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 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 -13.64164 -9.67992 -9.67140 -0.49897 -0.41298 -0.29379 -0.18041 -0.16330 -0.11470 -0.09050 -0.06922 0.09286 0.14400 0.29663 0.30298 0.34508 0.36394 0.36685 0.39235 0.40765 0.43626 0.46899 0.47153 0.51550 0.53378 0.60017 0.64162 0.78137 0.83788 0.88358 1.01279 1.09514 1.17803 1.24421 1.27510 1.28853 1.29207 1.42843 1.58338 22.74313 22.83710 31.77244 0.59315 0.00000 0.00001 -0.08102 0.07317 0.05555 0.00882 0.01850 0.01477 -0.00557 0.00372 0.05841 0.00175 -0.00966 -0.00838 -0.05657 0.01947 0.00324 0.00029 -0.00468 -0.01533 -0.00380 0.01090 -0.01202 -0.01703 -0.02783 0.03166 -0.00670 -0.00558 -0.01850 0.03672 0.00075 0.00542 -0.07589 0.02458 0.02739 0.03575 -0.05472 -0.11293 -0.01444 0.00533 -1.76104 0.44330 0.00009 0.00005 -0.10352 0.09373 0.07149 0.01139 0.02376 0.01918 -0.00735 0.00449 0.07548 0.00181 -0.01279 -0.01114 -0.07024 0.02379 0.00567 0.00064 -0.00455 -0.01786 -0.00470 0.01437 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-0.28059 0.08957 0.32223 -1.03000 0.46346 0.36370 0.21359 0.27997 0.62447 0.01129 -0.00019 -0.00010 0.00192 0.00102 -0.00010 0.02293 -0.03201 -0.08578 0.06781 -0.06614 0.16111 -0.05344 -0.21897 0.21793 -0.04336 -0.18470 -0.46582 -1.13108 0.18905 0.19380 -0.76981 0.22245 1.42407 -0.53570 -0.56654 -0.51660 -0.64529 0.18726 -0.13697 -0.31981 -0.11776 -1.43514 -0.17787 0.10072 -0.08490 1.72926 -0.63989 -0.74601 -0.19383 0.23177 -0.33812 -0.03030 0.03494 -0.08117 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.15978 0.83078 0.85362 0.79644 0.95421 0.98105 0.97952 0.42167 0.32843 0.28370 1.17452 0.81431 0.74156 0.55341 0.82429 0.85754 0.88324 0.17816 0.16425 0.26819 1.17446 0.81412 0.74311 0.61019 0.88289 0.89060 0.89405 0.19066 0.25007 0.26683 0.51948 0.41114 0.52178 0.35842 0.52319 0.35472 0.51670 0.28724 0.52156 0.30352 0.52821 0.38839 3.9651 -0.4382 0.9656 4.1044 -34.9157 -24.9552 -23.3469 -0.0752 -1.8676 1.5202 -7.1765 2.7841 4.3924 -0.0752 -1.8676 1.5202 3.7337 0.4652 -1.9772 -1.4411 -1.3880 1.9352 -1.0593 0.5316 -0.5744 -1.5321 -240.3664 -72.0662 -43.6164 -7.8279 -3.0873 -3.1919 0.8897 0.5336 0.5129 -47.1838 -42.3689 -18.3468 2.3440 -0.7106 0.0318 0 0 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; 0.000000 1.454280 0.000000 2.586236 1.590877 0.000000 2.252792 1.155347 2.162466 0.000000 2.090235 1.121510 2.183824 1.793652 0.000000 3.562146 2.295974 1.123969 2.501735 2.561248 0.000000 2.803115 2.212183 1.110120 3.095609 2.539738 1.823328 0.000000 2.881171 2.214442 1.111873 2.517837 3.103088 1.808148 1.791677 0.000000 1.057204 2.020363 2.780839 2.523660 2.950539 3.815908 3.101750 2.645349 0.000000 33.9176624 8.7708009 7.8153272 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= 42 42 42 42 42 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 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= 465 NPrTT= 2292 LenC2= 465 LenP2D= 1946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 42 RedAO= T EigKep= 8.35D-03 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 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= 42 42 42 42 42 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -134.035742911039 -134.082718438289 -0.046975527249 -134.215138106294 -0.132419668005 -133.684001650725 0.531136455569 -134.244480445105 -0.560478794380 -134.289300260235 -0.044819815130 -134.291174642774 -0.001874382539 -134.291231973315 -0.000057330541 -134.291234704299 -0.000002730985 -134.291234734532 -0.000000030233 -134.291285600533 -0.000050866001 -134.291285615096 -0.000000014563 -134.291285613274 0.000000001822 -134.291285616366 -0.000000003092 -134.291285616381 -0.000000000015 -134.291285616385 -0.000000000004 -134.291285616385 0.000000000000 -134.291285616 17 1.338620679082e+02 -4.685267072460e+02 1.255906905909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1293572. IVT= 24364 IEndB= 24364 NGot= 939524096 MDV= 939091577 LenX= 939091577 LenY= 939089372 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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55998799e+00 -1.72407758e-01 3.79882298e-01 1 2 3 4 5 6 7 8 9 7 6 6 1 1 1 1 1 1 -0.015332616 -0.007325885 -0.033957638 0.000031700 0.010879412 0.001132303 -0.016723748 -0.006702968 -0.003127211 0.006919147 -0.012468037 0.009140475 0.001937750 -0.003906367 -0.003169792 0.022100397 -0.012763937 -0.000601679 -0.000527369 0.008381290 -0.010761935 0.001078618 0.008115667 0.013619543 0.000516121 0.015790824 0.027725935 0.033957638 0.012650235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -134.296018424717 -134.296060006596 -0.000041581879 -134.296059152958 0.000000853639 -134.296060848408 -0.000001695451 -134.296060921281 -0.000000072873 -134.296060932933 -0.000000011651 -134.296060932979 -0.000000000046 -134.296060932980 -0.000000000001 -134.296060932981 -0.000000000001 -134.296060933 9 1.336158321590e+02 -4.660754670299e+02 1.244880399782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1293572. IVT= 24364 IEndB= 24364 NGot= 939524096 MDV= 939091577 LenX= 939091577 LenY= 939089372 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= 903 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 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 -13.655438 -9.687023 -9.684442 -0.494122 -0.408300 -0.292031 -0.177838 -0.158559 -0.114097 -0.087701 -0.062302 0.078479 0.137819 0.292533 0.294300 0.334148 0.354649 0.359067 0.380925 0.390659 0.428393 0.466938 0.470306 0.517923 0.536181 0.592814 0.629122 0.771213 0.834474 0.877827 1.008456 1.076729 1.156606 1.204898 1.248017 1.261733 1.272841 1.422210 1.577429 22.725673 22.824291 31.755714 22.055862 15.964134 15.958675 1.539267 1.533855 1.360241 0.881485 0.972936 1.183927 1.081975 1.234426 1.567296 1.473837 1.066960 0.922469 1.097403 0.875400 0.883874 1.176593 1.356585 1.175553 1.454888 1.380569 1.246257 1.173736 2.399954 2.361392 2.609311 2.178506 2.136790 2.242144 3.111953 2.987011 3.026660 2.568133 2.594428 2.571976 2.632013 3.403269 57.409325 57.376915 80.070981 1.336158321590D+02 PT90.700S 2017-10-26T11:17:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 N C C H H H H H H -0.589200 -0.459472 -0.716972 0.069375 0.119800 0.122087 0.196060 0.174922 0.083400 -1.00000 -0.29203 -0.17784 -0.15856 -0.11410 -0.08770 -0.06230 0.07848 0.13782 0.29253 0.29430 0.33415 0.35465 0.35907 0.38093 0.39066 0.42839 0.46694 0.47031 0.51792 0.53618 0.59281 0.62912 0.77121 0.83447 0.87783 1.00846 1.07673 1.15661 1.20490 1.24802 1.26173 1.27284 1.42221 1.57743 22.72567 22.82429 31.75571 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 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 -13.65544 -9.68702 -9.68444 -0.49412 -0.40830 -0.29203 -0.17784 -0.15856 -0.11410 -0.08770 -0.06230 0.07848 0.13782 0.29253 0.29430 0.33415 0.35465 0.35907 0.38093 0.39066 0.42839 0.46694 0.47031 0.51792 0.53618 0.59281 0.62912 0.77121 0.83447 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0.27065 0.03121 -0.06970 -0.78319 0.11132 -0.29918 -0.41806 1.97692 -0.15319 0.91087 0.57735 -0.03736 -0.57854 1.00694 0.78139 0.17593 0.26731 -0.17327 -0.23295 -0.49254 1.24771 -1.24818 -0.71629 -0.05971 0.87016 1.98530 -0.45061 -0.07118 -0.14950 -0.12579 0.02379 -0.00011 -0.00034 -0.00049 0.05255 0.12031 -0.05203 0.02229 0.26043 -0.04600 0.04958 0.07444 0.03872 -0.03037 0.00949 -0.02933 -0.09475 0.05187 0.07968 0.01226 -0.01671 -0.04762 -0.00495 -0.04630 -0.16258 -0.01170 -0.01311 -0.01765 -0.04596 0.09156 0.01899 -0.36239 0.42772 0.38888 0.09540 0.92944 0.52681 -0.47803 -0.59443 -0.04504 0.02678 -0.00169 0.00638 0.00062 0.00058 0.00368 0.00695 0.02700 -0.03071 0.02146 0.23896 -0.03941 0.05030 0.06242 0.10686 -0.26395 -0.49090 -0.66209 -0.73312 0.93533 1.97169 -0.24109 -0.05930 -0.04425 -0.02262 -0.12856 -0.73896 -0.10760 -0.18380 -0.20347 0.33005 0.44061 -0.33042 -0.49932 -1.26471 -0.80645 -0.41069 -1.63964 -1.03410 0.80612 0.33032 0.47561 -0.12830 0.08958 -0.03039 -0.00006 -0.00031 -0.00050 0.05609 0.10912 -0.07646 -0.19060 -0.07077 0.06875 -0.18280 0.03091 -0.01502 0.00294 -0.01366 -0.03256 0.05174 0.10346 -0.05646 -0.04415 -0.07486 -0.01933 0.09955 0.05274 0.01374 0.03113 -0.04625 -0.03090 0.02960 0.08486 0.02415 -0.29514 0.34370 0.23999 0.55382 -0.01778 -1.06816 0.39542 -0.58221 0.13798 0.02742 -0.00466 0.00255 -0.00018 0.00042 0.00389 0.00468 0.02988 -0.03095 -0.11706 -0.04856 0.04660 -0.17962 0.04021 -0.12197 -0.10230 -0.73419 -0.72977 0.72485 1.45989 -1.08653 -0.42967 -0.82125 -0.62141 0.05975 -0.15278 0.31914 0.03278 -0.60228 -0.40143 -0.12063 -0.09782 0.41427 -0.67930 -1.33072 -0.39324 -0.84821 0.03620 1.96677 -0.58932 0.17467 -0.33006 -0.13143 0.10539 0.00228 -0.00003 -0.00032 -0.00052 0.05771 0.11262 -0.08618 0.14111 -0.14055 -0.16177 0.01516 -0.11220 0.00047 0.00970 -0.01603 -0.02764 0.05427 -0.11865 0.04551 -0.03992 -0.03370 -0.08575 -0.06969 0.07161 0.01316 -0.02937 -0.03760 -0.03507 0.03270 0.03140 0.01648 -0.30148 0.37685 0.32435 -0.22981 -1.12787 0.40939 -0.25320 -0.55891 0.14776 0.02757 -0.00452 0.00019 -0.00011 0.00072 0.00395 0.00809 0.03206 -0.04312 0.09629 -0.10460 -0.14075 0.00233 -0.15671 0.06951 0.04128 -0.93166 -0.94322 0.29444 -1.72545 0.28958 -0.23426 -0.62743 -0.77505 -0.16193 -0.06355 0.26409 0.14539 -0.51579 -0.39525 -0.05695 -0.29796 0.08376 -0.80528 -1.28511 -0.57431 0.34040 1.95096 -0.87221 0.12881 0.25457 -0.31755 -0.14166 0.09695 0.00805 -0.00007 -0.00015 -0.00015 0.08579 -0.09865 -0.12777 0.05225 0.05971 0.13400 -0.04212 -0.15878 0.13735 0.00683 0.01699 0.00220 -0.04440 0.01671 -0.06907 -0.05248 0.02851 -0.01883 -0.02994 0.05023 0.06407 -0.03931 0.09792 -0.07115 -0.17872 -0.03937 -0.18139 -0.29632 0.11656 0.40249 -1.05610 0.23292 -0.36419 0.20938 0.28766 0.62572 0.01027 -0.00063 -0.00572 0.00169 0.00080 0.00003 0.02383 -0.03238 -0.07975 0.06433 0.04791 0.15348 -0.07318 -0.23091 0.23085 -0.03108 -0.17442 -0.46881 -1.02916 -0.16407 -0.36962 -0.77850 0.09474 1.30587 -0.02094 0.62446 0.49317 -0.44236 -0.03190 0.03215 -0.26570 -0.13811 -1.32331 -0.18310 0.04366 -0.26735 1.70380 -0.34824 0.51656 -0.61512 0.11357 -0.27897 -0.02543 -0.02629 -0.07233 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.15995 0.83063 0.86339 0.83332 0.94241 0.95601 0.96042 0.42208 0.31637 0.30108 1.17457 0.81431 0.73995 0.56662 0.81763 0.84940 0.87118 0.16334 0.16283 0.26515 1.17454 0.81415 0.74080 0.63259 0.86697 0.87672 0.88044 0.18887 0.24952 0.26485 0.50701 0.44469 0.51814 0.36216 0.50785 0.38501 0.50920 0.30396 0.51182 0.32034 0.51015 0.41956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 N C C H H H H H H -0.585657 -0.424984 -0.689463 0.048301 0.119693 0.107141 0.186838 0.167839 0.070291 -1.00000 1.61942312e+00 -1.19578150e-01 2.99992088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1162 -0.3039 0.7625 4.1972 -35.4135 -25.1583 -23.7087 0.1032 -1.5747 1.5682 -7.3200 2.9352 4.3848 0.1032 -1.5747 1.5682 6.2539 0.9793 -2.2240 -1.0824 -1.2565 1.4524 -0.5884 0.7200 -0.7795 -1.5347 -246.4372 -74.6720 -45.1202 -6.0603 -2.3992 -2.3771 1.0609 0.5204 0.6322 -48.3284 -43.5886 -19.1116 2.1735 -0.6889 0.3474 0 -134.2960609 6.19E-9 1.751E-4 -5.4422665,2.1822752,3.2599913,0.0767283,-1.170761,1.1659392 C01 [X(C2H6N1)] 1.7390881 -0.1198124 0.3631373 @ 0.000018747 0.000245508 0.000427980 0.000327356 0.000014766 0.000140477 0.000047467 -0.000039795 0.000104404 -0.000111372 0.000044148 -0.000054720 -0.000084690 0.000021875 0.000009444 -0.000217697 0.000022534 -0.000071400 0.000033664 0.000062988 0.000004311 -0.000044741 -0.000036193 -0.000073877 0.000031265 -0.000335829 -0.000486619 38.0281 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000187872 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H6N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 38.0281 -1 1 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23309.inp" -scrdir="/scratch/" chk=000187872-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 000187872 1 2 3 4 5 6 7 8 9 14 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 (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| 0.000479 0.000170 0.004894 0.001879 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.185528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 73.6755286446 42 96 42 13 13 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 38.0281 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; 0.000000 1.454281 0.000000 2.586237 1.590877 0.000000 2.252792 1.155347 2.162465 0.000000 2.090235 1.121509 2.183824 1.793651 0.000000 3.562146 2.295973 1.123969 2.501735 2.561248 0.000000 2.803115 2.212183 1.110120 3.095608 2.539738 1.823328 0.000000 2.881171 2.214443 1.111873 2.517836 3.103088 1.808147 1.791677 0.000000 1.057204 2.020364 2.780839 2.523660 2.950539 3.815908 3.101750 2.645350 0.000000 C2H6N(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:3,2,1/CRV:3.2/rA:9N2CCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;/rC:;;;;;;;;; 33.9176594 8.7707985 7.8153250 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= 465 NPrTT= 2292 LenC2= 465 LenP2D= 1946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 42 RedAO= T EigKep= 8.35D-03 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 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= 42 42 42 42 42 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -134.057216825717 -134.100952743154 -0.043735917438 -134.221411229403 -0.120458486249 -133.680667729252 0.540743500151 -134.246796456159 -0.566128726907 -134.294228714445 -0.047432258285 -134.296006098072 -0.001777383627 -134.296062103451 -0.000056005380 -134.296067481355 -0.000005377904 -134.296068066067 -0.000000584712 -134.296052924876 0.000015141192 -134.296052934013 -0.000000009137 -134.296052932602 0.000000001410 -134.296052934937 -0.000000002335 -134.296052934958 -0.000000000020 -134.296052934960 -0.000000000003 -134.296052934961 -0.000000000001 -134.296052935 17 1.336158544106e+02 -4.660754688251e+02 1.244880328350e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1293644. IVT= 24436 IEndB= 24436 NGot= 939524096 MDV= 939091505 LenX= 939091505 LenY= 939089300 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= 903 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= 939523960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270202. 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= 903 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= 1.26D-15 3.33D-09 XBig12= 7.35D+01 5.14D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.26D-15 3.33D-09 XBig12= 1.26D+01 1.26D+00. 27 vectors produced by pass 2 Test12= 1.26D-15 3.33D-09 XBig12= 9.49D-03 2.06D-02. 27 vectors produced by pass 3 Test12= 1.26D-15 3.33D-09 XBig12= 9.61D-07 2.16D-04. 9 vectors produced by pass 4 Test12= 1.26D-15 3.33D-09 XBig12= 4.68D-11 1.50D-06. 1 vectors produced by pass 5 Test12= 1.26D-15 3.33D-09 XBig12= 6.96D-16 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 118 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.761 -3.130 35.292 -1.473 -0.855 32.032 78.950 -10.343 55.044 -6.402 -1.521 51.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT46.300S 2017-10-26T11:17:42.000+02:00 -13.65544 -9.68702 -9.68444 -0.49412 -0.40830 -0.29203 -0.17784 -0.15856 -0.11410 -0.08770 -0.06230 0.07848 0.13782 0.29253 0.29430 0.33415 0.35465 0.35907 0.38093 0.39066 0.42839 0.46694 0.47030 0.51792 0.53619 0.59281 0.62912 0.77121 0.83447 0.87782 1.00846 1.07673 1.15661 1.20490 1.24802 1.26173 1.27284 1.42221 1.57743 22.72568 22.82430 31.75571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 N C C H H H H H H -0.585654 -0.424975 -0.689443 0.048292 0.119689 0.107138 0.186829 0.167831 0.070292 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 N C C -0.515362 -0.256994 -0.227645 -1.00000 -1.72761314e+00 9.99357278e-02 4.19540419e-01 4.77610058e+01 -3.12997389e+00 3.52917791e+01 -1.47347062e+00 -8.54783992e-01 3.20322563e+01 -15.6727 0.0004 0.0009 0.0009 14.9448 24.0203 295.3015 367.4348 440.4062 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 295.2992 367.4167 440.3766 752.3877 777.2780 960.6426 1008.0430 1066.9609 1218.1935 1287.7170 1311.2876 1326.3708 1421.6076 1430.4657 1459.5769 2434.2607 2807.8542 2836.8050 2965.9834 3018.7203 3101.6223 1.1111 1.8501 1.3285 2.0236 1.1891 3.5767 1.2874 2.1962 1.2517 1.1806 1.2932 1.1923 1.0574 1.0817 1.0679 1.0672 1.0519 1.0731 1.0781 1.0997 1.0718 0.0571 0.1472 0.1518 0.6749 0.4233 1.9447 0.7708 1.4730 1.0944 1.1534 1.3101 1.2358 1.2591 1.3041 1.3404 3.7257 4.8862 5.0879 5.5879 5.9041 6.0751 1.6880 5.7148 113.2219 29.0826 4.8281 84.5242 68.1466 24.3173 13.9995 18.2472 17.1331 31.3010 9.4494 14.1018 1.6621 582.8643 263.2419 206.1994 107.7835 95.3371 255.1635 7 6 6 1 1 1 1 1 1 0.00 0.01 -0.06 0.00 -0.01 0.07 0.00 0.00 0.00 0.03 -0.10 0.13 -0.02 0.06 0.14 -0.01 0.05 -0.59 0.34 -0.36 0.21 -0.33 0.33 0.27 0.08 -0.04 -0.10 0.15 0.06 -0.01 0.01 -0.14 0.00 -0.16 0.03 -0.01 -0.01 -0.16 0.00 -0.06 -0.13 0.01 0.06 0.32 0.03 -0.39 0.09 -0.04 -0.39 0.02 -0.03 0.54 0.34 0.22 0.09 0.08 0.05 -0.01 -0.06 -0.05 -0.04 0.00 0.02 -0.12 -0.01 -0.05 0.03 -0.05 -0.04 0.07 0.13 0.05 -0.22 -0.10 0.09 -0.07 0.11 0.11 -0.44 -0.60 -0.53 0.08 -0.04 0.00 0.12 0.14 -0.02 -0.21 -0.04 -0.03 0.11 -0.16 0.13 0.29 0.29 0.13 -0.52 -0.47 0.05 -0.12 -0.25 0.09 0.28 0.07 0.10 -0.07 -0.01 0.04 0.04 -0.01 -0.01 0.03 0.04 0.05 -0.08 -0.02 0.05 0.22 0.40 -0.19 -0.15 -0.29 -0.25 -0.17 -0.13 -0.17 0.36 0.28 -0.14 -0.32 -0.30 -0.21 -0.03 -0.15 -0.13 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4.271 1 0.690 1.683 1.443 2 0.740 1.539 1.091 3 0.800 1.382 0.825 0.593219e-22 -22.226785 -51.179063 0.405644e+12 11.608145 26.728741 0.286799e-33 -33.542422 -77.234281 1 0.645707e+00 -0.189964 -0.437409 2 0.496383e+00 -0.304183 -0.700408 3 0.392435e+00 -0.406232 -0.935383 0.196113e+01 0.292507 0.673523 1 0.131666e+01 0.119475 0.275100 2 0.120455e+01 0.080826 0.186109 3 0.113561e+01 0.055231 0.127174 0.100000e+01 0.000000 0.000000 0.114914e+08 7.060374 16.257113 0.179996e+05 4.255263 9.798105 000187872 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3912 0.2540 1.0664 4.5259 -35.8553 -24.7799 -24.2423 0.0194 2.0556 -1.7198 -7.5628 3.5126 4.0502 0.0194 2.0556 -1.7198 -12.7525 -0.9898 0.0607 -0.1801 1.0209 3.2011 -1.5606 -0.4991 0.1337 -1.6152 -248.7621 -73.6361 -45.6421 -4.9789 5.3377 -1.7738 -2.9258 1.8641 -2.0449 -47.5619 -44.5136 -19.3101 -2.7183 1.0229 0.9923 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