Gaussian 09 GINC-KIMIK2070 CBGUSER 000181880 EM64L-G09RevD.01 2-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 76.00829999999999 0 1 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8626.inp" -scrdir="/scratch/" chk=000181880.chk nprocshared=4 mem=3GB #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 000181880 1 2 3 4 5 6 7 16 16 16 16 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 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 1 1 2 2 3 4 3 5 5 6 7 5 1.4122 1.403 1.3657 1.0044 1.0126 1.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 3 5 1 1 1 2 1 2 3 5 5 5 5 6 7 2 4 4 106.82 110.7653 101.5791 105.8047 127.59 126.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 5 3 3 6 6 1 1 1 2 2 3 5 5 5 5 7 2 4 1 4 91.5595 169.2393 -13.0817 178.9861 1.2758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 27 100 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 7 7 7 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= 595 NPrTT= 3192 LenC2= 585 LenP2D= 2416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 1.97D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00612 0.01882 0.09042 0.15818 0.16892 0.22822 0.26754 0.30933 0.35815 0.45587 0.45994 0.50826 0.77787 0.96789 RFO step: Lambda=-3.09091435D-07. 1 2 3 0.00200577 0.00000537 0.00000000 0.00000610 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 D5 2.87630 2.66008 2.63041 1.87446 1.89323 2.33480 1.86646 1.89487 1.68864 1.81122 2.24206 2.22990 -3.13584 -3.14140 -0.00112 -3.14146 0.00143 0.00029 0.00005 0.00002 0.00006 -0.00002 0.00017 -0.00020 0.00010 -0.00012 0.00000 0.00004 -0.00004 -0.00002 -0.00004 0.00005 0.00003 -0.00006 0.00037 0.00043 -0.00035 -0.00002 -0.00012 0.00033 -0.00019 0.00054 -0.00026 -0.00022 0.00000 0.00022 -0.00436 0.00116 0.00162 -0.00015 -0.00061 0.00041 0.00000 -0.00004 -0.00002 0.00005 -0.00012 -0.00007 0.00013 -0.00032 0.00006 0.00003 -0.00009 -0.00189 -0.00172 -0.00121 -0.00081 -0.00132 0.00078 0.00043 -0.00039 -0.00005 -0.00007 0.00020 -0.00026 0.00068 -0.00058 -0.00016 0.00003 0.00013 -0.00625 -0.00056 0.00041 -0.00096 -0.00192 2.87708 2.66052 2.63001 1.87441 1.89315 2.33501 1.86620 1.89555 1.68806 1.81106 2.24209 2.23003 3.14110 3.14123 -0.00071 3.14076 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000108 0.005399 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.970136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 2 2 3 4 3 5 5 6 7 5 1.5221 1.4077 1.392 0.9919 1.0019 1.2355 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 3 5 1 1 1 2 1 2 3 5 5 5 5 6 7 2 4 4 106.9403 108.5679 96.7519 103.7753 128.4606 127.764 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 5 3 3 6 1 1 1 2 3 5 5 5 7 2 4 1 180.3298 180.0113 -0.0639 180.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 76.00829999999999 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; 0.000000 2.208454 0.000000 1.412167 3.436897 0.000000 2.337828 2.293607 2.588310 0.000000 1.402987 1.365715 2.260355 1.200746 0.000000 3.109021 1.004381 4.202121 2.437286 1.961276 0.000000 1.895659 3.831551 1.012563 2.808378 2.635535 4.552864 0.000000 11.0755056 4.4296243 3.2073426 -1.12579 -1.05238 -0.98888 -0.87021 -0.62251 -0.53456 -0.48292 -0.45030 -0.42785 -0.39805 -0.37287 -0.30580 -0.28609 -0.27651 -0.26732 -0.06144 -0.03945 0.00772 0.03194 0.09874 0.19406 0.23655 0.24693 0.34450 0.35974 0.53557 0.54229 0.55580 0.57691 0.59905 0.61449 0.62889 0.70952 0.73451 0.76559 0.78621 0.79950 0.85468 0.88737 1.03850 1.37673 1.56362 1.61957 1.63421 22.28691 41.34623 41.41223 41.43591 41.47234 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 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 -18.87530 -18.84824 -18.83871 -18.79406 -10.09482 -1.12579 -1.05238 -0.98888 -0.87021 -0.62251 -0.53456 -0.48292 -0.45030 -0.42785 -0.39805 -0.37287 -0.30580 -0.28609 -0.27651 -0.26732 -0.06144 -0.03945 0.00772 0.03194 0.09874 0.19406 0.23655 0.24693 0.34450 0.35974 0.53557 0.54229 0.55580 0.57691 0.59905 0.61449 0.62889 0.70952 0.73451 0.76559 0.78621 0.79950 0.85468 0.88737 1.03850 1.37673 1.56362 1.61957 1.63421 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-0.10898 0.48204 -0.29982 -0.19665 -0.36257 -1.91951 0.98673 -0.04015 0.01394 0.07052 -0.21827 0.06494 -0.00067 -0.00007 -0.00062 0.00185 0.00043 0.00500 0.00024 -0.00753 0.01001 0.00990 0.00582 0.00894 0.02214 -0.02567 -0.00791 0.14889 -0.00073 -0.00135 -0.00840 0.00103 -0.03052 0.00101 0.11511 -0.10067 -0.18724 0.08625 2.11036 0.41661 -0.72069 -0.42386 -0.76915 0.03608 -0.10837 0.47377 -0.06074 0.09627 0.12855 -0.07902 -0.21097 0.89303 -0.18798 0.50575 -0.71202 0.92311 0.07242 -0.04508 -1.63392 0.67937 0.25575 -0.01899 0.01811 0.08583 -0.00187 -0.18441 -0.00007 -0.00004 0.00015 -0.00016 0.00008 0.00161 -0.00158 0.00100 0.00086 0.00385 0.01997 0.05613 0.05780 0.06609 -0.03701 -0.00813 -0.02236 0.00583 0.00294 -0.01270 -0.11365 0.35312 -0.05940 -0.00651 -0.03731 0.04801 -0.30425 1.43285 0.18398 -0.04607 -0.04196 0.08190 -0.02045 -0.04659 -0.21501 0.09358 -0.01251 -0.02582 0.50770 0.36330 1.28517 -0.20145 -0.03802 0.20468 0.10645 0.00162 0.08051 -0.13310 0.06216 -0.00251 -0.00254 0.00252 -0.01020 0.01598 -0.00009 -0.00002 0.00030 0.00001 0.00022 0.02350 0.07503 -0.08946 0.04991 0.18295 -0.14467 0.01730 -0.01871 0.08546 0.08112 0.10812 0.00318 -0.00018 -0.03776 -0.01054 0.09516 0.04356 0.14137 -0.11670 -0.07594 -0.11745 -0.07165 -0.01271 -0.09877 -0.01330 -0.04193 0.06832 0.06419 -0.02041 -0.04998 -0.39347 -0.15883 0.26378 0.32203 -0.31096 -0.03823 0.01432 -0.79257 0.42686 -0.76651 0.34595 -0.12230 -0.50130 0.16501 -0.01089 -0.00893 -0.00101 -0.02609 0.00327 0.00048 0.00051 0.00034 -0.00013 0.00046 -0.00564 0.01308 0.00582 0.01751 0.08223 -0.08595 0.00514 0.00935 0.04750 0.07147 0.07382 0.00582 -0.01243 -0.01632 -0.00420 0.33504 0.19206 0.94787 -0.87969 -0.68913 -0.58712 0.06402 -0.00107 -0.78200 0.44032 0.11474 0.06211 0.04290 0.21340 0.02662 0.00099 -0.02371 -0.15122 -0.67498 1.48312 -0.17442 -0.03973 1.39993 -0.40686 -0.26157 0.41161 0.22826 0.56306 -0.13781 -0.01598 -0.04424 -0.02744 0.02582 0.00507 -0.00010 0.00022 -0.00006 -0.00002 -0.00027 0.05319 -0.04749 -0.00297 0.13299 -0.11864 -0.13140 -0.09529 0.03408 0.10262 -0.08898 0.00725 -0.02795 0.14480 -0.01546 0.01690 -0.03538 -0.05811 0.11688 0.15118 -0.06957 0.01042 -0.04435 0.05297 0.03698 -0.08196 0.01347 0.21476 -0.00770 -0.05823 -0.24717 -0.01646 0.28715 0.16923 -0.22993 -0.30012 -0.22193 -0.50597 0.54009 0.89683 0.05225 0.38553 0.07030 0.31252 0.42044 0.01370 -0.01921 0.01862 0.01073 0.00069 0.00003 0.00111 0.00037 -0.00017 0.00085 -0.00479 0.00018 0.00487 0.01957 -0.04638 -0.07477 -0.07221 0.04361 0.07522 -0.04496 -0.00227 -0.01804 0.12194 -0.01427 0.02998 -0.22367 -0.20062 0.81647 1.02889 -0.47719 0.23285 -0.01956 0.15548 0.33018 -0.34452 -0.05428 -0.18569 0.07607 0.08405 -0.11758 0.01515 -0.02376 0.07986 -0.56684 -0.20929 0.75057 1.39361 -0.79687 -0.69128 0.20906 0.20357 0.09394 -0.27040 0.11708 -0.03532 -0.06365 0.00778 -0.00093 0.02174 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 O 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 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 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 O 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 1.13267 0.85886 0.99081 0.89885 0.86952 1.11261 1.34828 0.12642 0.33105 0.46882 1.13231 0.85945 0.95441 0.87199 0.98019 1.19388 1.28781 0.19277 0.40870 0.51093 1.13269 0.85899 0.98899 0.93314 0.94466 1.27089 1.11347 0.27669 0.42833 0.35414 1.13249 0.85919 0.97942 0.81783 1.28831 1.06463 1.05362 0.43058 0.20272 0.37440 1.17448 0.81437 0.81808 0.10551 0.82289 0.86211 0.79711 0.07380 0.11317 0.15156 0.46359 0.14269 0.47731 0.14781 1.2279 0.3492 -1.6985 2.1248 -19.6804 -34.7170 -25.8452 0.7378 4.3151 0.2343 7.0671 -7.9695 0.9024 0.7378 4.3151 0.2343 14.3948 -0.3731 1.7697 -3.2944 6.8120 -6.9629 -3.5287 1.3319 1.5879 0.7114 -189.8616 -124.6102 -22.8649 -1.3599 17.6816 -3.4859 3.1370 0.6345 2.2668 -68.1589 -41.6442 -23.6096 0.5759 -0.6871 -0.7158 0 0 0 0 0 0 0 76.00829999999999 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; 0.000000 2.202758 0.000000 1.522073 3.556439 0.000000 2.381489 2.360187 2.664789 0.000000 1.407656 1.391951 2.355160 1.235524 0.000000 3.081910 0.991922 4.290964 2.464725 1.949551 0.000000 1.918066 4.118378 1.001852 3.619082 3.112082 4.964381 0.000000 10.5593189 4.1704263 2.9896564 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= 54 54 54 54 54 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 595 NPrTT= 3192 LenC2= 585 LenP2D= 2398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 2.08D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -339.586070716980 -339.477494270011 0.108576446969 -339.685928149808 -0.208433879796 -339.716848908544 -0.030920758736 -339.733093557850 -0.016244649307 -339.736488509819 -0.003394951969 -339.736652958554 -0.000164448734 -339.736658143974 -0.000005185420 -339.736672155213 -0.000014011240 -339.736672036520 0.000000118693 -339.736672190627 -0.000000154107 -339.736672188385 0.000000002242 -339.736672192853 -0.000000004468 -339.736672192924 -0.000000000071 -339.736672192928 -0.000000000004 -339.736672193 15 3.388294716322e+02 -1.163642920537e+03 3.041856698297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 402653184 MDV= 401521870 LenX= 401521870 LenY= 401518513 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83074452e-01 1.37378955e-01 -6.68260773e-01 1 2 3 4 5 6 7 8 8 8 8 6 1 1 0.037832212 -0.030510497 0.000091367 0.021230114 -0.008797160 0.002905236 -0.053743582 0.021751824 -0.008965425 -0.008077291 0.062105628 -0.003486819 0.018079821 -0.040682565 0.000776613 -0.010635518 -0.005581035 -0.000847424 -0.004685756 0.001713805 0.009526451 0.062105628 0.024415361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -339.745877653603 -339.745898740919 -0.000021087316 -339.745898652327 0.000000088592 -339.745898994901 -0.000000342574 -339.745899138658 -0.000000143757 -339.745899144065 -0.000000005407 -339.745899144468 -0.000000000403 -339.745899144577 -0.000000000109 -339.745899144583 -0.000000000005 -339.745899144582 0.000000000001 -339.745899145 10 3.384588720612e+02 -1.153425839898e+03 2.994249864699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 402653184 MDV= 401521870 LenX= 401521870 LenY= 401518513 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= 1485 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 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 -18.879131 -18.852977 -18.837619 -18.790323 -10.096331 -1.086657 -1.025667 -0.972651 -0.885799 -0.610025 -0.496940 -0.480899 -0.446553 -0.432807 -0.378274 -0.349391 -0.346312 -0.297545 -0.266181 -0.248194 -0.117015 -0.046847 0.014737 0.032050 0.086352 0.175069 0.238425 0.256801 0.345906 0.350260 0.502747 0.549048 0.559665 0.579392 0.606677 0.616923 0.651417 0.671347 0.687766 0.755266 0.791594 0.848097 0.864859 0.936685 1.037448 1.373287 1.571741 1.593590 1.611656 22.268461 41.333851 41.398670 41.429772 41.473636 29.116814 29.119301 29.116490 29.117298 15.959918 2.502025 2.666042 2.851582 2.916747 2.212783 2.252068 2.316916 1.684443 2.504110 2.417635 2.254299 2.567634 2.423994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S 1.13275 0.85884 0.99493 0.90391 0.87765 1.07937 1.33177 0.18219 0.34331 0.46394 1.13235 0.85941 0.95714 0.88067 0.98418 1.17814 1.28633 0.20580 0.40916 0.50956 1.13279 0.85892 0.99619 0.94043 0.81947 1.04702 1.41587 0.20149 0.34520 0.54349 1.13258 0.85911 0.98455 0.83871 1.28035 1.03473 1.05492 0.43869 0.21686 0.37666 1.17456 0.81446 0.81726 0.11412 0.80201 0.84683 0.79274 0.07166 0.09711 0.15187 0.47110 0.13812 0.48225 0.13649 Mulliken charges: 1 1 2 3 4 5 6 7 O O O O C H H -0.168655 -0.402736 -0.300880 -0.217155 0.317383 0.390785 0.381257 0.00000 6.12884385e-02 -6.27401979e-01 -1.11237163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1558 -1.5947 -0.2827 1.6270 -15.0444 -34.2398 -27.7354 4.0161 2.5096 -0.4731 10.6289 -8.5666 -2.0622 4.0161 2.5096 -0.4731 -5.4685 -12.3684 9.7816 -7.3703 -7.7602 0.2820 -2.5503 -2.7054 2.2871 -2.5161 -153.0328 -130.1950 -32.2587 23.3855 5.4855 3.0620 -9.4246 -15.3682 -7.9923 -68.9218 -49.3646 -25.7914 0.2318 -5.2604 2.8244 0 -339.7458991 6.36E-9 1.356E-4 7.9022928,-6.3690708,-1.533222,2.9858803,1.8658132,-0.3517113 C01 [X(C1H2O4)] 0.0612884 -0.627402 -0.1112372 @ 0.000182356 -0.000365603 -0.000006682 -0.000036891 0.000028801 0.000060154 -0.000235323 0.000273377 0.000033208 0.000024141 0.000156851 0.000089881 -0.000082440 -0.000061658 -0.000161743 0.000084827 -0.000005688 -0.000012930 0.000063331 -0.000026080 -0.000001888 76.00829999999999 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000181880 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.00829999999999 0 1 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25078.inp" -scrdir="/scratch/" chk=000181880-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 000181880 1 2 3 4 5 6 7 16 16 16 16 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 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| 0.000351 0.000136 0.004954 0.001646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.202289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.7960856071 54 128 54 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 76.00829999999999 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; 0.000000 2.202758 0.000000 1.522073 3.556440 0.000000 2.381489 2.360187 2.664789 0.000000 1.407655 1.391951 2.355160 1.235525 0.000000 3.081910 0.991922 4.290964 2.464726 1.949551 0.000000 1.918066 4.118378 1.001851 3.619081 3.112082 4.964381 0.000000 CH2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 76.00829999999999 AuxInfo=1/0/N:5,2,4,3,1/CRV:1.3,3.1/rA:7OOOO1C3HH/rB:;s1;;s1s2s4;s2;s3;/rC:;;;;;;; 10.5593194 4.1704266 2.9896566 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= 595 NPrTT= 3192 LenC2= 585 LenP2D= 2398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 2.08D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -339.588681227101 -339.397748806252 0.190932420850 -339.615421593105 -0.217672786854 -339.738086643784 -0.122665050679 -339.743022958821 -0.004936315038 -339.745772662934 -0.002749704113 -339.745903848549 -0.000131185615 -339.745913698738 -0.000009850189 -339.745915530495 -0.000001831757 -339.745901367025 0.000014163469 -339.745901373125 -0.000000006100 -339.745901368407 0.000000004719 -339.745901378537 -0.000000010130 -339.745901379003 -0.000000000466 -339.745901379005 -0.000000000003 -339.745901379011 -0.000000000006 -339.745901379 16 3.384588671914e+02 -1.153425800822e+03 2.994249466441e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2004827. IVT= 28048 IEndB= 28048 NGot= 939524096 MDV= 938392694 LenX= 938392694 LenY= 938389337 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= 1485 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1977372. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.83D-15 4.17D-09 XBig12= 5.38D+01 4.60D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.83D-15 4.17D-09 XBig12= 4.18D+01 1.27D+00. 21 vectors produced by pass 2 Test12= 2.83D-15 4.17D-09 XBig12= 1.99D-01 1.03D-01. 21 vectors produced by pass 3 Test12= 2.83D-15 4.17D-09 XBig12= 4.48D-04 5.24D-03. 18 vectors produced by pass 4 Test12= 2.83D-15 4.17D-09 XBig12= 1.01D-07 8.35D-05. 5 vectors produced by pass 5 Test12= 2.83D-15 4.17D-09 XBig12= 5.84D-12 4.92D-07. 1 vectors produced by pass 6 Test12= 2.83D-15 4.17D-09 XBig12= 2.26D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.53D-15 Solved reduced A of dimension 108 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 27.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 41.532 0.438 29.309 -0.013 -0.013 11.240 67.707 -5.445 70.578 -0.012 -0.023 14.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT45.700S Mon Oct 2 15:15:27 2017 -18.87913 -18.85297 -18.83762 -18.79033 -10.09634 -1.08666 -1.02567 -0.97265 -0.88580 -0.61003 -0.49694 -0.48090 -0.44656 -0.43281 -0.37827 -0.34939 -0.34631 -0.29755 -0.26619 -0.24819 -0.11701 -0.04685 0.01474 0.03205 0.08634 0.17507 0.23842 0.25680 0.34590 0.35025 0.50274 0.54905 0.55967 0.57939 0.60667 0.61693 0.65142 0.67134 0.68777 0.75526 0.79156 0.84810 0.86486 0.93673 1.03745 1.37328 1.57176 1.59358 1.61166 22.26846 41.33386 41.39867 41.42977 41.47363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 O O O O C H H -0.168650 -0.402733 -0.300867 -0.217131 0.317342 0.390788 0.381253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O O O C -0.168650 -0.011946 0.080385 -0.217131 0.317342 0.00000 6.30141269e-02 -6.36997451e-01 4.99128101e-03 4.15315908e+01 4.37578021e-01 2.93092120e+01 -1.29747437e-02 -1.26668521e-02 1.12402854e+01 -11.2347 -0.0014 -0.0008 0.0001 4.3743 10.5935 115.8498 139.2240 271.4725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 115.8366 139.2209 271.4719 446.8511 458.0464 587.3379 667.1471 805.4023 936.1902 1031.5936 1304.5343 1329.4701 1707.1742 3472.9771 3577.5138 1.3078 4.5292 8.1139 1.0760 6.3740 8.4440 11.9728 5.4055 11.7355 3.0203 1.8872 1.2086 11.0105 1.0676 1.0655 0.0103 0.0517 0.3523 0.1266 0.7879 1.7162 3.1397 2.0659 6.0601 1.8938 1.8922 1.2586 18.9066 7.5870 8.0347 153.2678 19.2654 5.1169 180.3907 20.7114 14.9376 30.4586 61.8475 37.8612 393.3612 49.7214 115.8826 324.9980 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-0.25 0.00 0.31 -0.34 0.00 0.17 -0.03 0.00 0.09 -0.18 0.00 -0.05 0.06 0.00 0.01 0.09 0.00 -0.26 0.02 0.00 -0.50 0.77 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.08 -0.04 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 0.25 -0.01 0.00 -0.56 0.73 0.00 -0.23 0.18 0.00 -0.06 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.06 0.00 0.00 0.04 0.00 0.03 -0.01 0.00 -0.09 0.12 0.00 0.77 -0.61 0.00 0.06 0.06 0.00 -0.03 0.07 0.00 -0.01 -0.01 0.00 -0.01 0.46 0.00 0.01 -0.77 0.00 0.15 -0.30 0.00 -0.21 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.66 -0.75 0.01 0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.53 0.00 0.00 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 8 8 8 6 1 1 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 1.00783 77.99531 170.91454 432.74739 603.66171 0.99985 0.0174 -8.0E-5 -0.0174 0.99985 -7.0E-5 8.0E-5 7.0E-5 1.0 asymmetric 1 0.50677 0.20015 0.14348 10.55932 4.17043 2.98966 100790.0 166.66 200.31 390.59 642.92 659.03 845.05 959.87 1158.79 1346.97 1484.23 1876.93 1912.81 2456.24 4996.83 5147.24 0.038389 0.044042 0.044986 0.009489 -339.707513 -339.701859 -339.700915 -339.736412 27.637 17.955 74.710 0.000 0.000 0.000 0.889 2.981 38.977 0.889 2.981 25.305 25.859 11.993 10.429 1 0.608 1.936 3.169 2 0.615 1.914 2.815 3 0.675 1.726 1.587 4 0.806 1.368 0.805 5 0.816 1.343 0.772 6 0.944 1.059 0.472 0.431880e-04 -4.364637 -10.049949 0.196327e+14 13.292981 30.608219 0.210889e-16 -16.675945 -38.397783 1 0.176586e+01 0.246957 0.568639 2 0.146083e+01 0.164600 0.379006 3 0.711367e+00 -0.147906 -0.340567 4 0.384747e+00 -0.414824 -0.955169 5 0.371933e+00 -0.429535 -0.989041 6 0.257536e+00 -0.589161 -1.356594 0.958678e+01 0.981673 2.260385 1 0.233528e+01 0.368340 0.848133 2 0.204403e+01 0.310487 0.714924 3 0.136951e+01 0.136564 0.314451 4 0.113090e+01 0.053423 0.123011 5 0.112316e+01 0.050443 0.116150 6 0.106243e+01 0.026299 0.060557 0.100000e+01 0.000000 0.000000 0.270743e+08 7.432558 17.114097 0.756397e+05 4.878750 11.233737 000181880 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1602 -1.6191 0.0127 1.6270 -14.8444 -33.9832 -28.0153 4.5530 -0.0244 -0.0085 10.7699 -8.3689 -2.4010 4.5530 -0.0244 -0.0085 -3.2683 -4.8403 0.0036 -7.0306 -7.2619 0.0807 0.0988 0.0635 0.0029 0.0168 -152.2149 -131.6048 -21.9418 25.9878 -0.1653 1.7594 -0.0079 -0.0127 -0.0042 -67.2185 -52.2665 -24.3471 -0.0439 -0.0131 1.0090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -339.7459014 5.935E-9 1.36E-4 0.0383889 0.0440422 C01 [X(C1H2O4)] 0.0613197 -0.6273993 -0.1112271 -0.6702119 -0.1891361 -0.1088271 -0.5644848 -0.4644453 -0.1397046 -0.1843801 -0.0889262 -0.1873516 -1.1200249 0.4563354 -0.0026874 0.4712603 -0.5255251 0.045345 0.0006935 0.043055 -0.4217644 -0.2922508 0.0621622 0.0190794 0.0999649 0.0422514 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