Gaussian 09 GINC-KIMIK2025 CBGUSER 000000757 EM64L-G09RevD.01 11-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 72.0196 0 1 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30189.inp" -scrdir="/scratch/" chk=000000757.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 000000757 1 2 3 4 5 6 7 8 9 16 16 16 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 3 4 4 4 4 8 5 9 5 5 6 7 1.4137 0.9725 1.3568 0.981 1.2219 1.5035 1.0934 1.0931 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 4 5 1 1 1 5 5 6 2 2 3 1 2 4 4 4 4 4 4 5 5 5 8 9 5 6 7 6 7 7 3 4 4 107.5369 111.9117 109.7884 108.9259 108.3308 110.165 109.3514 110.2512 123.9838 110.2008 125.8154 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 8 8 8 9 9 1 1 6 6 7 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 7 3 4 2 3 2 3 2 3 -66.0424 54.6656 174.6048 -0.0163 -179.9646 178.6045 -1.3426 58.6483 -121.2988 -62.67 117.3829 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 40 100 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= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 5.88D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00688 0.02238 0.04303 0.06924 0.07777 0.11854 0.14226 0.15769 0.17741 0.22304 0.24069 0.28737 0.33397 0.34250 0.34735 0.43626 0.47833 0.51136 0.52408 0.91100 RFO step: Lambda=-5.57265574D-08. 1 2 3 0.00255003 0.00001489 0.00000000 0.00001362 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2.73802 1.88208 2.62319 1.88122 2.36749 2.87487 2.09353 2.09270 1.88743 1.92445 1.94149 1.92581 1.92288 1.89512 1.89744 1.87966 2.16108 1.95881 2.16329 -0.01901 2.08547 -2.12446 0.00013 -3.13997 -3.13303 0.01006 1.02769 -2.11241 -1.01267 2.13041 0.00013 -0.00001 -0.00005 -0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00023 -0.00004 -0.00014 -0.00006 -0.00007 0.00005 -0.00020 0.00012 -0.00004 0.00028 -0.00015 -0.00086 0.00090 0.00062 -0.00062 0.00013 0.00016 -0.00005 -0.00012 0.01058 0.01068 0.01086 0.00016 -0.00021 -0.00469 -0.00507 -0.00393 -0.00431 -0.00408 -0.00446 0.00013 0.00003 -0.00004 0.00000 -0.00002 0.00011 -0.00005 0.00000 0.00011 -0.00003 -0.00001 -0.00005 -0.00015 0.00000 0.00005 0.00018 0.00006 -0.00016 0.00010 -0.00014 -0.00018 -0.00009 0.00001 -0.00019 0.00012 -0.00008 0.00020 -0.00001 -0.00004 -0.00025 0.00036 0.00000 -0.00018 -0.00007 -0.00009 0.00016 -0.00025 0.00012 0.00006 0.00026 -0.00017 -0.00091 0.00074 0.00061 -0.00057 0.00030 0.00022 -0.00021 -0.00001 0.01044 0.01050 0.01077 0.00017 -0.00041 -0.00457 -0.00515 -0.00374 -0.00432 -0.00412 -0.00471 2.73838 1.88208 2.62301 1.88116 2.36740 2.87503 2.09328 2.09283 1.88750 1.92471 1.94133 1.92490 1.92362 1.89573 1.89687 1.87996 2.16130 1.95860 2.16328 -0.00857 2.09597 -2.11369 0.00030 -3.14039 -3.13760 0.00491 1.02395 -2.11674 -1.01680 2.12571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000033 0.009026 0.002550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715051e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 2 3 4 4 4 4 8 5 9 5 5 6 7 1.4489 0.996 1.3881 0.9955 1.2528 1.5213 1.1079 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 4 5 1 1 1 5 5 6 2 2 3 1 2 4 4 4 4 4 4 5 5 5 8 9 5 6 7 6 7 7 3 4 4 108.142 110.2631 111.2394 110.3409 110.1728 108.5822 108.7154 107.6966 123.8207 112.2317 123.9476 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 8 8 8 9 9 1 1 6 6 7 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 3 4 2 3 2 3 2 -1.0894 119.4887 -121.7226 0.0074 -179.9073 -179.5093 0.5762 58.882 -121.0325 -58.0218 -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 72.0196 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; 0.000000 3.575405 0.000000 2.718555 2.277548 0.000000 1.413747 2.347413 2.429729 0.000000 2.387147 1.356808 1.221870 1.503516 0.000000 2.048645 2.613907 3.134988 1.093401 2.142313 0.000000 2.040942 2.632074 3.105701 1.093052 2.131773 1.793782 0.000000 0.972531 3.811268 2.696950 1.942440 2.589546 2.251615 2.838514 0.000000 4.324830 0.980967 2.408063 3.227153 1.948489 3.527546 3.537734 4.468507 0.000000 10.3433248 4.0294509 2.9800236 -1.05040 -0.97083 -0.95436 -0.69361 -0.58210 -0.48865 -0.46768 -0.43983 -0.41772 -0.38086 -0.35299 -0.29538 -0.29125 -0.24956 -0.23370 -0.05240 0.02633 0.03885 0.11694 0.13226 0.16372 0.17382 0.19534 0.24452 0.26865 0.30701 0.32876 0.35864 0.37531 0.49173 0.55403 0.60568 0.61046 0.62511 0.65725 0.72625 0.73211 0.78198 0.83251 0.86079 0.87804 1.00261 1.01703 1.08180 1.15863 1.51297 1.63639 1.64610 22.33086 22.55335 41.42517 41.47183 41.50771 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 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 -18.82471 -18.77759 -18.76910 -10.04389 -9.96711 -1.05040 -0.97083 -0.95436 -0.69361 -0.58210 -0.48865 -0.46768 -0.43983 -0.41772 -0.38086 -0.35299 -0.29538 -0.29125 -0.24956 -0.23370 -0.05240 0.02633 0.03885 0.11694 0.13226 0.16372 0.17382 0.19534 0.24452 0.26865 0.30701 0.32876 0.35864 0.37531 0.49173 0.55403 0.60568 0.61046 0.62511 0.65725 0.72625 0.73211 0.78198 0.83251 0.86079 0.87804 1.00261 1.01703 1.08180 1.15863 1.51297 1.63639 1.64610 22.33086 22.55335 41.42517 41.47183 41.50771 -0.00001 -0.00013 0.58056 0.00000 0.00000 -0.01181 -0.07961 -0.09506 0.03947 0.01849 -0.02271 -0.00917 0.00324 -0.00624 -0.01670 0.00820 0.02746 0.03810 -0.00921 -0.00040 0.00204 -0.03173 0.04221 0.02311 -0.02135 -0.00087 -0.00362 0.00185 -0.01379 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0.01119 0.02372 0.00233 -0.03036 -0.09554 -0.05440 0.05688 0.01173 0.14817 0.12368 -0.06330 -0.00614 0.32810 -0.15313 0.50810 -1.23118 0.07630 1.21745 -0.53107 -1.19866 -0.09439 0.95485 1.50578 0.61936 0.05285 0.14520 -0.45810 0.01942 0.40136 0.07393 0.19093 0.02251 -0.30178 0.22346 -0.16010 -1.20713 -0.53670 -0.77710 0.24042 -1.31426 2.46142 1.16588 0.13302 0.20604 -0.16836 -0.13968 -0.13948 0.02778 0.01546 -0.02466 -0.00007 -0.00001 0.00019 -0.00016 0.00015 0.01217 0.08515 0.10360 -0.09445 -0.11901 -0.15033 -0.04813 -0.10988 -0.07890 0.01885 0.02199 0.08342 0.12093 -0.01688 -0.00358 0.01400 -0.06390 0.12310 0.08528 0.08104 -0.04845 0.00301 0.02223 -0.04991 -0.06385 -0.05550 0.04220 -0.05293 0.06337 -0.04246 -0.17417 0.07768 -0.19754 0.14211 -0.24492 -0.34141 -0.19322 0.00486 0.21699 0.43678 -0.13647 0.99535 -0.64470 0.09615 -0.08535 -0.19569 0.44993 0.30406 0.00626 -0.00827 -0.00235 -0.02026 0.00356 0.00015 0.00001 0.00076 0.00037 0.00098 -0.00551 0.00318 0.00534 -0.03395 -0.05299 -0.09452 -0.03751 -0.09520 -0.03078 0.04082 0.00590 0.06931 0.07487 -0.02692 0.02400 0.02194 -0.37785 0.96324 0.48304 1.14776 -0.42058 0.04110 -0.31045 0.26105 -0.50665 -0.35331 -0.45154 -0.29360 0.03816 -0.08575 -0.11108 0.03104 -0.02520 0.00575 -0.06317 -0.14266 -0.22542 -0.37818 -1.22261 -1.08516 1.00517 -0.45750 0.74222 -0.42341 -0.53650 0.04765 -0.31765 -0.07798 -0.03368 -0.02477 -0.03120 -0.02129 0.01606 0.00029 -0.00001 0.00000 0.00040 0.00012 0.09020 -0.07835 0.04675 -0.11029 0.19176 -0.08443 0.03598 0.01358 -0.09223 0.02444 0.12259 -0.02904 -0.03886 -0.00543 -0.03567 -0.00237 0.18419 0.07376 0.02690 -0.00898 -0.05580 -0.10084 -0.01431 -0.02530 -0.00262 -0.00738 0.06989 -0.08205 -0.10290 -0.08544 -0.04565 -0.20671 0.22947 -0.12334 -0.24823 -0.10143 0.26536 -0.27797 0.06789 0.44716 0.61823 -0.61081 -0.76795 0.20393 -0.11583 -0.44325 -0.42254 0.18225 -0.01729 0.00197 -0.02258 0.01156 0.00630 0.00043 -0.00008 0.00006 -0.00015 0.00194 0.00650 0.00365 -0.00775 -0.05097 0.08981 -0.05671 0.02323 -0.00625 -0.04329 0.02052 0.07882 -0.03108 -0.04320 0.01745 -0.03835 -0.00458 1.20562 0.70308 0.21172 -0.43896 -0.35776 -0.85128 -0.05924 0.06433 0.00883 -0.02634 0.42528 0.31960 -0.81211 0.16652 -0.05316 0.01799 0.20871 -0.08589 -0.21388 0.14344 -0.81100 1.14106 -0.00318 -0.84263 -1.42265 0.26717 0.12477 0.25310 -0.93295 0.25946 0.22962 -0.25252 -0.02327 -0.08585 -0.00936 0.00128 0.00349 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13230 0.85954 0.94701 0.88829 1.14207 1.18381 1.13965 0.39429 0.37094 0.35210 1.13229 0.85945 0.95186 0.86199 1.00242 1.20932 1.26707 0.18261 0.41894 0.50837 1.13251 0.85918 0.97833 0.83496 1.31047 1.07052 1.01106 0.44726 0.20110 0.36760 1.17427 0.81426 0.74993 0.58529 0.78005 0.87783 0.99418 0.07249 0.09168 0.24480 1.17461 0.81404 0.81966 0.17458 0.87227 0.87409 0.72189 0.11403 0.09690 0.16793 0.51564 0.25307 0.51242 0.22331 0.49596 0.15218 0.47706 0.13826 1.7218 -1.6667 1.5509 2.8544 -27.2255 -33.2600 -26.5273 0.5939 -3.3550 1.3582 1.7788 -4.2558 2.4770 0.5939 -3.3550 1.3582 32.4490 -1.0245 -0.3062 -6.6312 5.7751 6.4203 -2.5900 0.9718 -0.1409 -2.4130 -262.7242 -140.7701 -30.4841 -8.1787 -10.9291 -0.5655 0.0857 -0.2246 0.6375 -75.7659 -50.0268 -25.0991 4.3066 -0.3014 -0.1757 0 0 0 0 0 0 0 0 0 72.0196 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; 0.000000 3.682046 0.000000 2.763425 2.330753 0.000000 1.448899 2.416468 2.452068 0.000000 2.451682 1.388134 1.252821 1.521315 0.000000 2.107740 2.667765 3.151717 1.107851 2.148460 0.000000 2.105307 2.663188 3.158270 1.107410 2.149861 1.788731 0.000000 0.995954 3.731211 2.189692 1.997468 2.357869 2.745885 2.755782 0.000000 4.414173 0.995501 2.432573 3.288567 1.968533 3.581787 3.579896 4.274888 0.000000 10.1053755 3.8793733 2.8543121 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= 58 58 58 58 58 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 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 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= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.20D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -303.764423079852 -303.810090589931 -0.045667510079 -303.855403874114 -0.045313284183 -303.504754474332 0.350649399782 -303.886991674549 -0.382237200217 -303.919638184567 -0.032646510017 -303.921640217899 -0.002002033332 -303.921733270432 -0.000093052533 -303.921736331601 -0.000003061169 -303.921742065539 -0.000005733938 -303.921742078803 -0.000000013263 -303.921742077477 0.000000001326 -303.921742079977 -0.000000002500 -303.921742080106 -0.000000000129 -303.921742080122 -0.000000000016 -303.921742080123 -0.000000000001 -303.921742080 16 3.030639001264e+02 -1.072266244895e+03 2.868621418323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.77420317e-01 -6.55716857e-01 6.10164450e-01 1 2 3 4 5 6 7 8 9 8 8 8 6 6 1 1 1 1 -0.025421728 0.004041705 -0.013687635 0.017169427 -0.025236844 0.000247320 0.002424312 0.040559127 0.002477642 -0.000502228 -0.003861453 0.001798022 -0.007288443 -0.017361327 -0.001767274 0.008389803 -0.013092068 0.004510752 -0.000591958 -0.004545587 -0.003309343 -0.004212115 0.013073716 0.010142073 0.010032931 0.006422732 -0.000411557 0.040559127 0.012970798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.931561689395 -303.931599306153 -0.000037616758 -303.931598930457 0.000000375695 -303.931599628826 -0.000000698368 -303.931600005103 -0.000000376278 -303.931600011039 -0.000000005935 -303.931600011657 -0.000000000619 -303.931600011665 -0.000000000008 -303.931600011665 0.000000000000 -303.931600012 9 3.026759478387e+02 -1.065588801841e+03 2.836880936791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 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 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 -18.838386 -18.796360 -18.767556 -10.062548 -9.974982 -1.046137 -0.969804 -0.937738 -0.692814 -0.578483 -0.492623 -0.452252 -0.450062 -0.415663 -0.379715 -0.362556 -0.303029 -0.296994 -0.265860 -0.228505 -0.073654 0.013121 0.046559 0.103247 0.121332 0.157048 0.160753 0.183012 0.235414 0.253738 0.307653 0.310410 0.337800 0.371432 0.454680 0.540329 0.592041 0.605702 0.611867 0.677065 0.689518 0.754742 0.805349 0.806836 0.867033 0.894116 0.954562 1.003071 1.052965 1.149451 1.506878 1.618420 1.629578 22.307903 22.535255 41.415272 41.465184 41.489598 29.116168 29.117522 29.119007 15.957850 15.958267 2.510008 2.771047 2.635434 1.770771 1.954038 1.712339 1.238011 2.217729 1.915336 1.635552 2.314623 2.402549 2.351165 2.403510 2.237046 2.304509 1.645343 1.745032 1.610698 2.233578 1.169153 2.250884 1.663719 1.591447 1.176401 2.277141 1.100223 2.488635 1.671463 3.321282 2.983542 2.406786 2.191270 2.678786 2.431526 2.681988 2.940447 2.746945 2.876343 3.016714 2.578238 2.768558 2.715902 2.555972 2.860083 4.809777 4.996131 4.917261 57.408800 57.383294 105.856204 105.850556 105.845491 3.026759478387D+02 PT231.800S 2017-04-11T17:31:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O C C H H H H -0.410001 -0.394332 -0.212990 -0.384771 0.170002 0.231286 0.264268 0.351861 0.384676 0.00000 -1.04614 -0.96980 -0.93774 -0.69281 -0.57848 -0.49262 -0.45225 -0.45006 -0.41566 -0.37972 -0.36256 -0.30303 -0.29699 -0.26586 -0.22851 -0.07365 0.01312 0.04656 0.10325 0.12133 0.15705 0.16075 0.18301 0.23541 0.25374 0.30765 0.31041 0.33780 0.37143 0.45468 0.54033 0.59204 0.60570 0.61187 0.67706 0.68952 0.75474 0.80535 0.80684 0.86703 0.89412 0.95456 1.00307 1.05297 1.14945 1.50688 1.61842 1.62958 22.30790 22.53526 41.41527 41.46518 41.48960 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 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 -18.83839 -18.79636 -18.76756 -10.06255 -9.97498 -1.04614 -0.96980 -0.93774 -0.69281 -0.57848 -0.49262 -0.45225 -0.45006 -0.41566 -0.37972 -0.36256 -0.30303 -0.29699 -0.26586 -0.22851 -0.07365 0.01312 0.04656 0.10325 0.12133 0.15705 0.16075 0.18301 0.23541 0.25374 0.30765 0.31041 0.33780 0.37143 0.45468 0.54033 0.59204 0.60570 0.61187 0.67706 0.68952 0.75474 0.80535 0.80684 0.86703 0.89412 0.95456 1.00307 1.05297 1.14945 1.50688 1.61842 1.62958 22.30790 22.53526 41.41527 41.46518 41.48960 -0.00001 -0.00004 0.58058 0.00000 0.00000 -0.01023 -0.03841 -0.11892 0.04019 0.01917 -0.01960 0.00003 0.00093 0.00093 0.00044 0.01396 0.00019 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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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13234 0.85951 0.94728 0.89856 1.08105 1.00875 1.35240 0.39685 0.23754 0.53110 1.13236 0.85939 0.95521 0.88101 0.99161 1.19292 1.26407 0.19643 0.41827 0.50522 1.13256 0.85915 0.97813 0.85631 1.29374 1.05205 1.02406 0.46170 0.21382 0.38183 1.17433 0.81430 0.74797 0.60180 0.75732 0.88309 0.97894 0.06519 0.09241 0.21398 1.17470 0.81407 0.81914 0.21117 0.85606 0.86047 0.70795 0.11034 0.09226 0.17266 0.50651 0.24896 0.50657 0.24792 0.47329 0.16335 0.47026 0.13977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O C C H H H H -0.445383 -0.396482 -0.253354 -0.329333 0.181184 0.244532 0.245509 0.363361 0.389968 0.00000 1.01319506e+00 -2.94754868e-01 -1.04752100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5753 -0.7492 -0.2663 2.6952 -29.7802 -31.3163 -28.7293 -0.4911 0.2522 -0.4205 0.1617 -1.3744 1.2126 -0.4911 0.2522 -0.4205 42.8075 2.9298 -9.9624 -7.6138 11.2289 -4.7114 2.0562 1.5501 -3.1130 -2.2051 -293.0425 -141.2487 -36.4393 -11.7332 11.7791 -4.1607 -8.2165 11.6156 -6.0358 -73.9785 -59.7939 -26.8665 0.1705 2.0751 -0.4992 0 -303.9316 9.823E-9 5.743E-5 0.1202399,-1.0218015,0.9015616,-0.3651065,0.1874709,-0.3126357 C01 [X(C2H4O3)] 1.0131951 -0.2947549 -0.1047521 @ -0.000076167 0.000085920 0.000043779 -0.000050316 0.000027406 -0.000001626 -0.000012753 -0.000058475 0.000002176 0.000090666 -0.000191487 -0.000036529 0.000085887 0.000101963 -0.000009724 -0.000017560 0.000021762 0.000003097 0.000002575 0.000035593 0.000003593 -0.000014754 0.000001438 -0.000007310 -0.000007578 -0.000024118 0.000002544 72.0196 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000000757 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0196 0 1 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17480.inp" -scrdir="/scratch/" chk=000000757-Freq.chk nprocshared=4 mem=3GB #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 000000757 1 2 3 4 5 6 7 8 9 16 16 16 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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| 0.000151 0.000049 0.016095 0.004895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.249569e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.2931563429 58 136 58 20 20 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 72.0196 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; 0.000000 3.682046 0.000000 2.763425 2.330752 0.000000 1.448899 2.416468 2.452068 0.000000 2.451681 1.388134 1.252821 1.521315 0.000000 2.107740 2.667766 3.151717 1.107851 2.148460 0.000000 2.105307 2.663188 3.158269 1.107411 2.149861 1.788731 0.000000 0.995954 3.731211 2.189692 1.997468 2.357869 2.745885 2.755782 0.000000 4.414174 0.995501 2.432573 3.288567 1.968534 3.581788 3.579897 4.274888 0.000000 C2H4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 72.0196 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:9OOO1CC3HHHH/rB:;;s1;s2s3s4;s4;s4;s1;s2;/rC:;;;;;;;;; 10.1053765 3.8793732 2.8543121 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= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.20D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -303.779429054772 -303.822141533773 -0.042712479001 -303.862334481193 -0.040192947420 -303.492214416832 0.370120064361 -303.895849620578 -0.403635203746 -303.928949162087 -0.033099541509 -303.931396422191 -0.002447260104 -303.931563397043 -0.000166974853 -303.931568072274 -0.000004675231 -303.931596741014 -0.000028668740 -303.931596682831 0.000000058184 -303.931596756670 -0.000000073839 -303.931596759171 -0.000000002500 -303.931596760437 -0.000000001267 -303.931596760488 -0.000000000051 -303.931596760490 -0.000000000002 -303.931596760 16 3.026759633357e+02 -1.065588818316e+03 2.836881018765e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 402653184 MDV= 401159117 LenX= 401159117 LenY= 401155312 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= 1711 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= 402653032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343422. 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= 1711 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= 2.53D-15 3.33D-09 XBig12= 5.65D+01 5.02D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.53D-15 3.33D-09 XBig12= 3.61D+01 1.44D+00. 27 vectors produced by pass 2 Test12= 2.53D-15 3.33D-09 XBig12= 6.29D-02 7.12D-02. 27 vectors produced by pass 3 Test12= 2.53D-15 3.33D-09 XBig12= 2.81D-05 1.18D-03. 16 vectors produced by pass 4 Test12= 2.53D-15 3.33D-09 XBig12= 3.68D-09 1.31D-05. 2 vectors produced by pass 5 Test12= 2.53D-15 3.33D-09 XBig12= 3.65D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 126 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 31.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.189 -0.940 36.791 -0.008 0.010 19.259 57.461 -7.249 76.778 0.007 0.038 27.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT63.800S 2017-04-11T17:32:33.000+02:00 -18.83839 -18.79635 -18.76756 -10.06254 -9.97498 -1.04614 -0.96980 -0.93774 -0.69281 -0.57848 -0.49262 -0.45225 -0.45006 -0.41566 -0.37971 -0.36256 -0.30303 -0.29700 -0.26586 -0.22851 -0.07365 0.01312 0.04656 0.10324 0.12133 0.15706 0.16075 0.18301 0.23542 0.25372 0.30764 0.31039 0.33780 0.37143 0.45468 0.54034 0.59204 0.60571 0.61188 0.67707 0.68950 0.75473 0.80535 0.80683 0.86704 0.89411 0.95455 1.00308 1.05293 1.14945 1.50688 1.61842 1.62958 22.30791 22.53525 41.41527 41.46518 41.48960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O C C H H H H -0.445385 -0.396479 -0.253375 -0.329310 0.181201 0.244518 0.245493 0.363364 0.389973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O O C C -0.082021 -0.006505 -0.253375 0.160700 0.181201 0.00000 1.01729036e+00 -2.98961508e-01 1.19737008e-02 3.81888868e+01 -9.39876961e-01 3.67911266e+01 -8.29361430e-03 9.74674618e-03 1.92589895e+01 -0.0008 -0.0007 0.0006 2.7377 5.8741 11.8168 65.0014 255.6504 291.4952 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 64.9900 255.6498 291.4905 438.9188 490.0334 599.8306 628.3597 831.9743 1012.5067 1015.7904 1078.7610 1187.3551 1251.9506 1294.9069 1407.8662 1455.8159 1653.3136 2988.4979 3030.7008 3488.8093 3519.3409 3.0231 6.0468 1.1150 5.4748 1.7379 5.2109 1.4228 3.8981 5.4281 1.9751 2.1864 1.0726 1.2869 1.8862 1.5217 1.0726 8.2021 1.0581 1.1032 1.0655 1.0643 0.0075 0.2328 0.0558 0.6214 0.2459 1.1046 0.3310 1.5897 3.2787 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1.465 4 0.799 1.385 0.830 5 0.846 1.272 0.684 6 0.958 1.032 0.450 0.102376e-15 -15.989802 -36.817879 0.217336e+14 13.337132 30.709880 0.478988e-28 -28.319676 -65.208463 1 0.317553e+01 0.501817 1.155476 2 0.761371e+00 -0.118404 -0.272634 3 0.655519e+00 -0.183415 -0.422328 4 0.394196e+00 -0.404288 -0.930908 5 0.338347e+00 -0.470638 -1.083684 6 0.248980e+00 -0.603836 -1.390383 0.101685e+02 1.007257 2.319296 1 0.371466e+01 0.569919 1.312286 2 0.141087e+01 0.149487 0.344207 3 0.132444e+01 0.122033 0.280992 4 0.113670e+01 0.055647 0.128132 5 0.110372e+01 0.042859 0.098687 6 0.105856e+01 0.024716 0.056911 0.100000e+01 0.000000 0.000000 0.260503e+08 7.415813 17.075541 0.820467e+05 4.914061 11.315044 000000757 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5857 -0.7599 0.0304 2.6952 -29.5206 -31.4629 -28.6300 -0.3516 -0.0657 0.0089 0.3506 -1.5918 1.2412 -0.3516 -0.0657 0.0089 38.5816 -3.1493 0.0236 -9.4617 9.4685 0.0714 0.8686 -0.4541 -0.0155 -0.0381 -286.0731 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