Gaussian 09 GINC-KIMIK2106 CBGUSER 000123132 EM64L-G09RevD.01 27-Aug-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 28.0101 0 1 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18366.inp" -scrdir="/scratch/" chk=000123132.chk nprocshared=8 mem=21GB #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 000123132 1 2 3 4 5 6 16 12 1 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 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 1 1 2 2 2 2 6 3 4 5 1.4158 0.9724 1.0928 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 2 1 1 1 3 3 4 1 2 2 2 2 2 2 6 3 4 5 4 5 5 107.0864 109.5279 109.5249 108.9785 110.0708 109.3609 109.3586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 6 6 6 1 1 1 2 2 2 3 4 5 60.402 -60.4024 -179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 210 NPrTT= 1044 LenC2= 211 LenP2D= 949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 1.22D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01483 0.09737 0.10619 0.15249 0.15989 0.16000 0.16839 0.34182 0.34493 0.34504 0.47927 0.51980 RFO step: Lambda=-1.81201562D-05 EMin= 1.48276698D-02 1 2 3 0.00273113 0.00000686 0.00000000 0.00001059 0.00000772 0.00000772 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.76129 1.86751 2.09998 2.09996 2.08139 1.91621 1.96862 1.96859 1.84454 1.89818 1.89015 1.89021 1.07939 -1.07969 3.14141 0.00187 0.00076 -0.00044 -0.00044 -0.00020 -0.00016 -0.00050 -0.00051 0.00030 0.00030 0.00023 0.00023 -0.00020 0.00020 0.00000 -0.00026 0.00012 0.00001 0.00001 0.00012 -0.00138 -0.00062 -0.00061 -0.00044 0.00041 0.00069 0.00069 -0.00023 0.00021 -0.00001 0.00502 0.00168 -0.00115 -0.00115 -0.00052 -0.00097 -0.00342 -0.00345 0.00224 0.00096 0.00207 0.00207 -0.00217 0.00193 -0.00011 0.00476 0.00180 -0.00114 -0.00114 -0.00039 -0.00235 -0.00404 -0.00407 0.00180 0.00136 0.00275 0.00276 -0.00239 0.00213 -0.00012 2.76606 1.86931 2.09884 2.09883 2.08099 1.91385 1.96458 1.96451 1.84633 1.89954 1.89290 1.89297 1.07700 -1.07756 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001873 0.000600 0.004494 0.002734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.493024e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 2 2 2 2 6 3 4 5 1.4612 0.9882 1.1113 1.1113 1.1014 -DE/DX = 0.0019|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 2 1 1 1 3 3 4 1 2 2 2 2 2 2 6 3 4 5 4 5 5 109.7905 112.7936 112.7916 105.6842 108.7579 108.2974 108.3013 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 6 6 1 1 2 2 3 4 61.8442 -61.8615 -DE/DX = -0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; 0.000000 1.415800 0.000000 2.057469 1.092842 0.000000 2.057328 1.092706 1.791070 0.000000 2.050402 1.092515 1.783121 1.782985 0.000000 0.972385 1.938817 2.291452 2.291338 2.842921 0.000000 126.1765567 25.0901325 24.1636592 -0.39349 -0.37802 -0.26984 -0.20977 0.04389 0.12458 0.14496 0.18430 0.19311 0.24462 0.25514 0.34685 0.62955 0.68464 0.73883 0.81242 0.89089 0.97912 1.05076 1.08135 1.58643 22.49361 41.47187 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 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 -18.75102 -9.92880 -0.93920 -0.61818 -0.45410 -0.39349 -0.37802 -0.26984 -0.20977 0.04389 0.12458 0.14496 0.18430 0.19311 0.24462 0.25514 0.34685 0.62955 0.68464 0.73883 0.81242 0.89089 0.97912 1.05076 1.08135 1.58643 22.49361 41.47187 0.58058 0.00000 -0.12597 0.03903 -0.02653 0.00000 -0.01902 -0.04689 0.00000 0.05342 0.02530 0.00299 -0.01297 0.00001 0.00000 0.01271 -0.03012 0.02060 0.00000 0.01698 0.01319 0.03310 -0.05712 0.00003 0.00079 0.13817 -0.00343 -1.73056 0.45930 0.00003 -0.16746 0.05220 -0.03571 0.00000 -0.02539 -0.06280 0.00000 0.07074 0.03265 0.00305 -0.01734 0.00001 0.00000 0.01771 -0.04346 0.02788 0.00000 0.02444 0.02179 0.04771 -0.08952 0.00004 0.00149 0.23268 0.00089 1.88269 0.00846 -0.00007 0.48297 -0.15385 0.10837 -0.00001 0.07471 0.18547 0.00000 -0.17647 -0.06365 0.01904 0.04730 -0.00005 0.00001 -0.06373 0.20114 -0.07309 0.00000 -0.09723 -0.15376 -0.21532 0.59303 -0.00031 -0.01685 -2.01517 0.00476 -0.43323 -0.00609 0.00113 0.38837 -0.16938 0.12101 -0.00001 0.09234 0.26347 0.00000 -0.95299 -0.55132 -0.26933 0.19776 0.00007 0.00006 -0.16370 -0.10959 -0.52308 0.00002 -0.39463 -0.18953 -0.05708 -0.88437 0.00059 0.04381 3.40006 -0.06137 0.44193 -0.00101 0.00036 -0.10595 -0.19210 -0.30823 0.00006 0.34111 0.31103 0.00001 0.08791 0.35227 -0.14316 0.11074 -0.00014 -0.00002 -0.13439 -0.42810 -0.57525 0.00006 0.50926 -0.06034 -0.24263 0.22571 -0.00008 -0.09308 0.11225 -0.01436 0.00743 -0.00129 -0.00011 -0.12596 0.14748 0.34423 -0.08211 0.06042 0.43590 -0.22032 0.30150 -0.12736 0.22290 0.02955 0.05897 0.01921 0.10844 -0.00357 -0.53980 0.28880 -0.38088 0.51001 0.17035 -0.25388 -0.02608 0.06656 -0.08405 0.00478 0.00298 -0.00044 -0.00004 -0.04263 0.04991 0.11654 0.24247 0.02041 0.14755 0.65090 0.10206 -0.04316 0.07536 0.00983 -0.17440 -0.05665 0.03674 -0.00120 -0.18280 -0.85311 -0.12889 0.17262 0.05768 -0.08590 0.07742 0.02250 -0.02845 0.00162 0.00101 0.00148 -0.00060 -0.01134 -0.03443 -0.05520 0.00002 0.11998 0.17622 0.00001 0.00236 0.65651 -0.09571 0.08483 -0.00024 -0.00004 -0.07143 -0.28404 1.29904 -0.00013 -0.84165 0.82886 0.53807 -0.42169 0.00018 0.46426 -1.07548 0.03814 -0.08919 0.00113 0.00080 -0.02816 0.02433 0.08727 -0.03114 0.03005 0.20584 -0.12441 0.42364 -0.41043 0.40406 0.10117 0.10669 0.07764 -0.05542 -0.04625 0.55322 -0.44185 0.93425 -1.42327 0.21733 0.35595 0.05107 -0.40864 -0.19315 -0.03176 -0.03470 0.00038 0.00027 -0.00953 0.00824 0.02955 0.09197 0.01016 0.06968 0.36757 0.14340 -0.13901 0.13666 0.03395 -0.31562 -0.22920 -0.01869 -0.01565 0.18737 1.30534 0.31619 -0.48173 0.07349 0.12039 -0.15180 -0.13826 -0.06539 -0.01075 -0.01175 0.00000 0.60041 -0.04925 -0.11502 0.01846 -0.00001 0.00032 0.01027 0.00000 0.00240 -0.08297 -0.05796 0.00994 0.00003 -0.00001 0.00392 0.04576 0.03623 0.00000 0.05003 0.10156 0.06325 0.07313 -0.00007 -0.00398 0.00516 -1.76122 0.00292 0.00004 0.43413 -0.06169 -0.14583 0.02309 -0.00001 0.00047 0.01338 0.00000 0.00238 -0.11124 -0.07762 0.01392 0.00004 -0.00001 0.00527 0.06289 0.05688 0.00000 0.09402 0.16904 0.09608 0.10559 -0.00011 -0.00295 0.00675 1.93228 -0.00563 -0.00026 0.01844 0.16561 0.41828 -0.05697 0.00003 -0.00700 -0.05408 0.00000 0.01439 0.33855 0.21533 -0.05657 -0.00012 0.00010 -0.02385 -0.26221 -0.51774 0.00003 -1.13625 -1.67544 -0.71359 -0.69550 0.00076 -0.08857 0.27784 -0.47841 0.02688 0.00322 -0.01683 0.10065 0.35616 -0.04401 0.00004 0.00694 0.04513 0.00000 -0.56118 1.93645 2.04117 -0.28167 -0.00146 -0.00016 0.10040 -0.72624 2.38718 -0.00008 2.40005 4.68072 2.15706 1.57536 -0.00187 0.54673 -2.78454 0.70087 -0.26047 0.00037 0.00062 0.12419 -0.05870 0.32251 -0.00008 -0.26445 -0.17617 0.00000 0.28518 0.10702 -0.32723 0.04399 0.00006 -0.00005 -0.00240 -1.07786 0.18072 -0.00002 -0.14374 0.06085 0.30009 0.20318 -0.00021 -0.01827 -0.44203 0.00538 -0.03453 -0.00006 -0.00018 -0.01342 0.01972 0.21472 -0.16529 0.41833 -0.23524 0.05882 0.05832 -0.08301 0.01911 -0.51866 -0.18171 0.26829 -0.78801 -0.01932 -0.02249 0.02832 -0.06663 0.07118 0.01701 0.05556 0.16018 0.50838 0.05942 0.00422 0.00458 -0.00002 -0.00006 -0.00455 0.00663 0.07275 0.48846 0.14152 -0.07962 -0.17380 0.01973 -0.02793 0.00677 -0.17493 0.53794 -0.79280 -0.26682 -0.00650 -0.00769 -0.08371 -0.02264 0.02396 0.00570 0.01858 -0.47294 0.17227 0.02017 0.00143 0.00155 0.00086 0.00052 -0.01013 -0.02228 0.04630 -0.00002 -0.04413 -0.00063 0.00000 0.62563 0.93377 -0.88074 0.26950 -0.00020 -0.00005 -0.34070 1.17301 0.01336 0.00001 -0.40454 0.10523 -0.06898 -0.56603 0.00043 0.30710 -0.63706 -0.03235 -0.06514 -0.00015 0.00024 -0.00977 -0.00598 0.07083 -0.03924 0.14315 0.00476 -0.00268 -0.26350 0.25875 -0.56734 -1.68717 -0.58328 -0.49703 1.44831 -0.03634 -0.39009 0.28659 -0.30466 0.49443 -0.63342 0.10966 -0.42055 -1.16959 -0.00323 -0.00817 -0.00787 -0.00005 0.00008 -0.00331 -0.00203 0.02398 0.11593 0.04843 0.00161 0.00791 -0.08918 0.08793 -0.19160 -0.56957 1.72957 1.46752 0.48982 -0.01231 -0.13209 -0.84651 -0.10317 0.16732 -0.21412 0.03785 1.24133 -0.39640 -0.00104 -0.00280 -0.00266 -0.00015 -0.00075 0.02407 0.12867 -0.12080 0.20343 -0.05597 0.10004 -0.13912 0.00977 0.01616 -0.06733 -0.06616 -0.11996 -0.06024 0.01276 0.03971 -0.12406 0.04124 -0.22785 -0.19335 0.48135 0.70223 1.05901 0.38909 0.30197 0.03669 0.01404 -0.00043 0.00429 -0.01002 0.01579 -0.06444 0.13296 -0.01375 0.12552 -0.19000 0.31455 -0.54145 -1.39201 -0.77203 -1.74736 -0.30680 0.05277 0.30102 -0.54770 0.41278 -0.77455 -0.82315 -1.04082 -1.04514 -1.83900 -0.92912 0.25369 -0.18917 0.03136 -0.00015 -0.00075 0.02407 0.12872 -0.12086 -0.20341 -0.05592 0.10003 0.13912 0.00976 0.01623 -0.06723 -0.06595 0.12007 0.06027 0.01272 0.03970 -0.12411 -0.04123 -0.22782 -0.19348 0.48094 0.70103 -1.05977 0.38984 0.30199 0.03671 0.01404 -0.00043 0.00430 -0.01003 0.01578 -0.06446 -0.13294 -0.01371 0.12550 0.18997 0.31454 -0.54085 -1.39105 -0.76915 1.75050 0.30641 0.05204 0.30107 -0.54778 -0.41275 -0.77482 -0.82321 -1.04009 -1.04309 1.84034 -0.93053 0.25383 -0.18924 0.03138 -0.00012 -0.00062 0.02173 0.13561 0.01090 0.00005 0.25327 -0.14839 0.00000 0.00883 0.00856 -0.03083 0.16853 -0.00017 0.00003 -0.09035 0.03216 -0.00377 -0.00001 -0.32371 0.10358 0.22474 0.39021 -0.00077 -1.37370 0.19315 0.03249 0.00930 -0.00044 0.00385 0.00174 0.02529 -0.02464 0.00004 0.13618 -0.18519 0.00000 0.50787 -0.68647 -0.71803 2.20423 -0.00149 0.00029 -0.45273 0.37361 -0.30371 -0.00003 -0.43512 -1.53925 -0.12801 -0.85894 0.00144 2.17004 0.39944 -0.17200 0.04893 0.00015 0.00012 0.13949 -0.13834 -0.20798 0.00003 0.06094 -0.14943 0.00000 0.13229 -0.03698 0.09534 -0.08718 0.00005 0.00000 0.02389 0.03963 -0.30331 0.00006 0.25207 -0.27280 1.11999 -0.66331 0.00014 -0.12011 -0.54964 -0.00333 -0.01854 0.00090 0.00145 0.00612 -0.06346 -0.14387 0.00003 0.07659 -0.10059 0.00000 1.03568 -0.91490 0.83622 -0.54749 0.00056 0.00004 0.69974 -0.25385 0.03755 0.00000 0.43738 -1.09485 -1.15497 1.30783 -0.00064 -0.63710 0.13180 -0.05736 -0.04749 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.13230 0.85957 0.94457 0.89094 1.00963 1.11421 1.33917 0.26414 0.35891 0.54523 1.17429 0.81452 0.74991 0.64164 0.72763 0.97659 0.96216 0.04190 0.23931 0.19209 0.52208 0.27612 0.52214 0.27600 0.51855 0.24724 0.49995 0.15921 -1.2605 -1.6593 -0.5618 2.1582 -13.3050 -11.6051 -13.3178 -2.2152 -0.7497 0.6547 -0.5624 1.1376 -0.5752 -2.2152 -0.7497 0.6547 4.8080 0.5805 -0.1883 2.2285 -1.4347 -0.4859 0.8204 -0.0870 0.3546 0.5384 -61.0738 -18.7167 -18.8156 -1.4767 -0.4991 -1.0734 0.2273 0.7260 -0.1884 -11.9036 -13.2851 -6.3307 0.5281 -0.9405 0.4369 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; 0.000000 1.461213 0.000000 2.151323 1.111259 0.000000 2.151294 1.111252 1.806651 0.000000 2.053883 1.101422 1.793475 1.793514 0.000000 0.988242 2.022280 2.443711 2.443783 2.888643 0.000000 124.8964151 23.4463471 22.6509950 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= 28 28 28 28 28 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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= 210 NPrTT= 1044 LenC2= 211 LenP2D= 940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 1.32D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 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= 28 28 28 28 28 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -115.491015866246 -115.502563315139 -0.011547448893 -115.559540701080 -0.056977385941 -115.561470686632 -0.001929985552 -115.562071056890 -0.000600370257 -115.562072483524 -0.000001426634 -115.562069431907 0.000003051617 -115.562069435561 -0.000000003654 -115.562069435432 0.000000000129 -115.562069435719 -0.000000000287 -115.562069435721 -0.000000000002 -115.562069435722 -0.000000000001 -115.562069436 12 1.152201809615e+02 -3.522134341251e+02 8.106493023651e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=963913. IVT= 21306 IEndB= 21306 NGot= 2818572288 MDV= 2818468362 LenX= 2818468362 LenY= 2818467137 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95925566e-01 -6.52813923e-01 -2.21030868e-01 1 2 3 4 5 6 8 6 1 1 1 1 0.029131967 0.013838281 0.004684667 -0.015453210 -0.000477469 -0.000102308 -0.012160507 -0.005957707 0.006337037 -0.012180485 -0.000918220 -0.008729379 -0.000576389 0.004767388 0.001616647 0.011238625 -0.011252273 -0.003806665 0.029131967 0.010654108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -115.565715629172 -115.565798483632 -0.000082854461 -115.565792037245 0.000006446387 -115.565806166044 -0.000014128799 -115.565806267568 -0.000000101524 -115.565809311921 -0.000003044354 -115.565809315945 -0.000000004024 -115.565809316495 -0.000000000550 -115.565809316977 -0.000000000482 -115.565809317014 -0.000000000036 -115.565809317014 -0.000000000001 -115.565809317 11 1.150371973487e+02 -3.500546553192e+02 8.012146125835e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=963913. IVT= 21306 IEndB= 21306 NGot= 2818572288 MDV= 2818468362 LenX= 2818468362 LenY= 2818467137 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -18.755539 -9.935224 -0.920731 -0.617490 -0.447790 -0.383042 -0.369898 -0.271675 -0.212915 0.037278 0.111088 0.140789 0.173933 0.186467 0.251037 0.255064 0.321573 0.636414 0.691062 0.755681 0.793114 0.884589 0.960971 1.037124 1.066202 1.559432 22.480422 41.457696 29.120011 15.960716 2.570135 1.576254 1.618134 1.080355 1.326896 2.064329 2.201770 1.404287 1.652320 1.182860 0.999958 1.212049 1.123445 1.346244 2.373694 2.609904 2.749414 2.333092 2.402923 2.810154 3.098148 2.490630 2.534353 4.737631 57.390928 105.854798 1.150371973487D+02 PT66.100S 2017-08-27T10:11:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 O C H H H H -0.458672 -0.520047 0.201800 0.201858 0.234215 0.340845 0.00000 -0.38304 -0.36990 -0.27168 -0.21291 0.03728 0.11109 0.14079 0.17393 0.18647 0.25104 0.25506 0.32157 0.63641 0.69106 0.75568 0.79311 0.88459 0.96097 1.03712 1.06620 1.55943 22.48042 41.45770 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 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 -18.75554 -9.93522 -0.92073 -0.61749 -0.44779 -0.38304 -0.36990 -0.27168 -0.21291 0.03728 0.11109 0.14079 0.17393 0.18647 0.25104 0.25506 0.32157 0.63641 0.69106 0.75568 0.79311 0.88459 0.96097 1.03712 1.06620 1.55943 22.48042 41.45770 0.58059 0.00000 -0.12774 0.03653 0.02430 0.00000 -0.01624 -0.04753 0.00000 -0.05591 0.01803 0.00216 -0.01622 0.00001 0.00000 0.01087 -0.02453 0.02135 0.00000 0.01431 0.00816 0.03790 -0.05279 0.00000 0.00143 0.13941 -0.00262 -1.73053 0.45931 0.00003 -0.16973 0.04881 0.03266 -0.00001 -0.02174 -0.06367 0.00000 -0.07394 0.02308 0.00215 -0.02146 0.00001 0.00000 0.01507 -0.03602 0.02961 0.00000 0.02093 0.01421 0.05517 -0.08323 0.00000 0.00233 0.23363 0.00065 1.88205 0.00833 -0.00010 0.48974 -0.14407 -0.09852 0.00002 0.06506 0.18796 0.00000 0.18469 -0.04321 0.01601 0.05349 -0.00003 -0.00001 -0.05205 0.18187 -0.09458 0.00001 -0.08881 -0.11367 -0.26126 0.56169 0.00001 -0.02095 -1.99422 0.00543 -0.42784 -0.00584 0.00124 0.40469 -0.15769 -0.11339 0.00002 0.07090 0.27020 0.00000 0.96442 -0.36524 -0.20889 0.29086 -0.00013 0.00001 -0.16124 -0.22914 -0.44511 -0.00001 -0.36331 -0.12397 -0.03211 -0.85626 -0.00002 0.07581 3.24354 -0.06396 0.42293 -0.00088 0.00028 -0.08698 -0.18798 0.33412 0.00009 0.33032 0.28851 0.00002 -0.13162 0.38329 -0.18589 0.06046 -0.00008 0.00002 -0.14554 -0.38886 -0.53995 0.00008 0.53665 -0.11188 -0.20535 0.26307 0.00001 -0.08303 0.13684 -0.01028 0.00785 -0.00130 -0.00008 -0.12759 0.13123 -0.32772 -0.07717 0.07597 0.45192 -0.22134 -0.30463 -0.13509 0.21854 0.04883 0.06206 0.02998 0.08472 -0.02712 -0.56365 0.28802 -0.33002 0.53271 0.15567 -0.22079 0.02234 0.07014 -0.05363 0.00366 0.00399 -0.00044 -0.00003 -0.04316 0.04440 -0.11088 0.22815 0.02562 0.15289 0.65423 -0.10307 -0.04573 0.07396 0.01644 -0.18332 -0.08860 0.02866 -0.00916 -0.19075 -0.85138 -0.11156 0.18020 0.05268 -0.07470 -0.06607 0.02368 -0.01815 0.00124 0.00135 0.00132 -0.00068 -0.01198 -0.03489 0.06922 0.00003 0.12364 0.16589 0.00001 -0.06398 0.66659 -0.17010 -0.01742 -0.00005 0.00001 -0.05006 -0.14760 1.24381 -0.00019 -0.86349 0.92950 0.51447 -0.44943 -0.00015 0.45789 -0.99406 0.03890 -0.08009 0.00116 0.00055 -0.02884 0.02346 -0.08546 -0.02901 0.03599 0.21251 -0.12266 -0.39495 -0.37943 0.38359 0.17662 0.09420 0.08568 -0.09898 -0.06584 0.60169 -0.44445 0.73595 -1.45918 0.20505 0.36199 -0.05834 -0.37531 -0.24339 -0.02127 -0.03707 0.00039 0.00019 -0.00976 0.00794 -0.02892 0.08577 0.01214 0.07190 0.36257 -0.13363 -0.12841 0.12981 0.05964 -0.27842 -0.25320 -0.03352 -0.02228 0.20364 1.31395 0.24882 -0.49364 0.06934 0.12246 0.17281 -0.12686 -0.08230 -0.00720 -0.01254 0.00000 0.60047 -0.04543 -0.11628 -0.01727 0.00000 0.00241 0.01135 0.00000 0.01035 -0.08713 -0.05538 0.01321 -0.00001 0.00000 0.00826 0.03893 0.03599 0.00000 0.05499 0.09053 0.07403 0.07224 0.00000 -0.00941 0.00332 -1.76117 0.00217 0.00003 0.43416 -0.05693 -0.14732 -0.02156 0.00000 0.00323 0.01482 0.00000 0.01439 -0.11617 -0.07404 0.01835 -0.00001 -0.00001 0.01173 0.05260 0.05708 0.00000 0.10234 0.14953 0.11607 0.10465 0.00000 -0.01182 0.00228 1.93152 -0.00434 -0.00030 0.01814 0.15338 0.42180 0.05427 -0.00001 -0.01561 -0.05714 0.00000 -0.06457 0.35078 0.20417 -0.07147 0.00003 0.00003 -0.06267 -0.21100 -0.54154 -0.00006 -1.21074 -1.46054 -0.97054 -0.69490 0.00002 -0.00149 0.33251 -0.47604 0.02854 0.00300 -0.01643 0.09474 0.36438 0.04458 0.00000 0.00694 0.02573 0.00001 0.30337 1.92577 1.91821 -0.29652 0.00017 0.00004 0.07614 -0.57818 2.35888 -0.00005 2.46501 4.01010 2.73519 1.58289 -0.00016 0.29043 -2.60463 0.68844 -0.23671 0.00037 0.00045 0.11203 -0.06276 -0.32862 -0.00004 -0.24242 -0.18070 -0.00001 -0.32070 0.11542 -0.35828 -0.02006 -0.00001 0.00002 -0.02168 -1.03037 0.20321 -0.00004 -0.21913 0.05517 0.25338 0.22760 0.00000 0.01740 -0.39837 0.00703 -0.03228 -0.00005 -0.00012 -0.00746 0.02228 -0.20074 -0.16552 0.42834 -0.22395 0.05407 -0.00824 -0.13762 0.04611 -0.48763 -0.20660 0.25138 -0.80386 0.00660 -0.00434 0.02561 -0.03012 0.08860 0.02413 0.03651 -0.15157 0.49291 0.03619 0.00310 0.00326 -0.00002 -0.00004 -0.00252 0.00754 -0.06791 0.48961 0.14479 -0.07576 -0.15982 -0.00277 -0.04651 0.01556 -0.16473 0.61129 -0.74271 -0.27206 0.00223 -0.00149 -0.07573 -0.01016 0.02995 0.00816 0.01237 0.44713 0.16705 0.01225 0.00105 0.00110 0.00078 0.00079 -0.00961 -0.02596 -0.05396 -0.00001 -0.04076 -0.00098 0.00000 -0.64668 0.71385 -1.00247 -0.10529 -0.00008 0.00000 -0.18838 1.30022 -0.09677 -0.00004 -0.42617 0.12239 -0.15070 -0.57325 -0.00007 0.20523 -0.57484 -0.04305 -0.06050 -0.00008 -0.00009 -0.00718 -0.00387 -0.06368 -0.04212 0.14193 0.00844 -0.00820 0.28355 0.15900 -0.29456 -1.66701 -0.50768 -0.55428 1.40449 -0.09907 -0.33701 0.30821 -0.10235 0.62462 -0.57648 0.06094 0.42161 -1.08479 -0.05673 0.00504 -0.01259 -0.00003 -0.00003 -0.00243 -0.00131 -0.02154 0.12463 0.04799 0.00286 0.02425 0.09603 0.05388 -0.09979 -0.56342 1.50265 1.63784 0.47541 -0.03351 -0.11406 -0.91101 -0.03441 0.21130 -0.19502 0.02064 -1.24415 -0.36786 -0.01924 0.00171 -0.00426 -0.00016 -0.00069 0.02179 0.12891 0.11919 0.20647 -0.05837 0.09545 -0.13106 0.00079 -0.01224 -0.05710 -0.08222 -0.12207 -0.07338 0.01713 0.05086 -0.10216 0.04056 -0.29827 -0.18158 0.39409 0.72673 -1.05191 0.39221 0.29001 0.03385 0.01349 -0.00038 0.00410 -0.00864 0.01665 0.06641 0.13799 -0.02371 0.12425 -0.19190 -0.20698 -0.65620 -1.26861 -0.81559 -1.63837 -0.49339 0.08784 0.26603 -0.57656 0.48306 -0.66882 -0.60133 -1.15186 -1.08054 1.84079 -0.84283 0.21969 -0.18178 0.02572 -0.00016 -0.00069 0.02179 0.12891 0.11916 -0.20654 -0.05822 0.09540 0.13108 0.00079 -0.01222 -0.05713 -0.08208 0.12214 0.07338 0.01712 0.05087 -0.10217 -0.04060 -0.29821 -0.18158 0.39407 0.72676 1.05159 0.39308 0.29002 0.03386 0.01349 -0.00038 0.00410 -0.00864 0.01665 0.06639 -0.13803 -0.02360 0.12420 0.19192 -0.20691 -0.65600 -1.26885 -0.81393 1.63914 0.49340 0.08790 0.26605 -0.57654 -0.48313 -0.66863 -0.60151 -1.15175 -1.08056 -1.84007 -0.84444 0.21962 -0.18178 0.02571 -0.00011 -0.00064 0.02161 0.13625 -0.01527 0.00010 0.25406 -0.14333 -0.00002 -0.01332 0.01942 -0.05260 0.16173 -0.00008 0.00000 -0.08521 0.03816 -0.00706 -0.00002 -0.35812 0.10508 0.15984 0.39348 0.00056 -1.36197 0.19377 0.03278 0.00896 -0.00047 0.00404 0.00117 0.02335 0.01509 0.00006 0.14588 -0.17562 -0.00004 -0.44512 -0.59795 -0.91708 2.07646 -0.00117 -0.00010 -0.35299 0.38295 -0.35531 0.00009 -0.58807 -1.43301 -0.30679 -0.80031 -0.00084 2.15033 0.42346 -0.18036 0.04883 0.00014 -0.00001 0.13897 -0.12773 0.20956 0.00002 0.05843 -0.15060 0.00000 -0.13462 -0.05649 0.09860 -0.07537 0.00004 0.00000 0.02737 0.01422 -0.34124 0.00006 0.08818 -0.38390 1.13877 -0.57990 0.00007 -0.12249 -0.51625 0.00225 -0.01718 0.00094 0.00118 0.01062 -0.05779 0.14724 0.00002 0.06851 -0.10864 0.00000 -0.94538 -0.97266 0.91213 -0.30222 0.00033 -0.00001 0.52848 -0.29570 0.13059 0.00005 0.51175 -0.96320 -1.21470 1.20843 0.00017 -0.54430 0.05041 -0.04715 -0.05111 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.13237 0.85952 0.94728 0.90608 0.98359 1.11372 1.33432 0.27241 0.37536 0.54704 1.17437 0.81455 0.74662 0.65767 0.70842 0.96753 0.95042 0.04976 0.23667 0.20425 0.51331 0.28495 0.51331 0.28494 0.51468 0.24763 0.49082 0.16842 Mulliken charges: 1 1 2 3 4 5 6 O C H H H H -0.471683 -0.510265 0.201739 0.201748 0.237696 0.340766 0.00000 -4.83614456e-01 -6.42296375e-01 -2.17265445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2292 -1.6326 -0.5522 2.1169 -12.8331 -11.7784 -13.4533 -2.2715 -0.7686 0.6401 -0.1448 0.9098 -0.7650 -2.2715 -0.7686 0.6401 4.8661 0.9387 -0.0966 2.2339 -1.8183 -0.6148 0.6387 0.0099 0.4190 0.6095 -63.8686 -19.0799 -19.2688 -1.9458 -0.6580 -1.4309 0.2578 0.6932 -0.1855 -12.3728 -13.7595 -6.4718 0.5300 -1.0474 0.3822 0 -115.5658093 4.635E-9 8.534E-4 -0.1076686,0.6764454,-0.5687768,-1.6888062,-0.5714097,0.4759224 C01 [X(C1H4O1)] -0.4836145 -0.6422964 -0.2172654 @ 0.001690288 0.000465520 0.000150016 -0.002931720 0.000329743 0.000114380 0.000511567 0.000137984 -0.000235313 0.000512451 -0.000042869 0.000271203 0.000030588 -0.000189816 -0.000069435 0.000186826 -0.000700562 -0.000230851 28.0101 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000123132 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(CH4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 28.0101 0 1 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30473.inp" -scrdir="/scratch/" chk=000123132-Freq.chk nprocshared=12 mem=21GB #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 000123132 1 2 3 4 5 6 16 12 1 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 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| 0.002938 0.000853 0.005112 0.002685 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.410085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 39.3301780478 28 64 28 9 9 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; 0.000000 1.461214 0.000000 2.151323 1.111259 0.000000 2.151294 1.111252 1.806650 0.000000 2.053883 1.101422 1.793475 1.793513 0.000000 0.988243 2.022280 2.443711 2.443783 2.888644 0.000000 CH4O C1 1 C1 1 C1 1 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/rA:6OCHHHH/rB:s1;s2;s2;s2;s1;/rC:;;;;;; 124.8963988 23.4463327 22.6509799 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= 210 NPrTT= 1044 LenC2= 211 LenP2D= 940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 1.32D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 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= 28 28 28 28 28 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -115.499837249707 -115.507841307645 -0.008004057938 -115.562857441243 -0.055016133598 -115.565058484063 -0.002201042820 -115.565798184129 -0.000739700065 -115.565800107596 -0.000001923467 -115.565810576945 -0.000010469349 -115.565810578002 -0.000000001057 -115.565810578513 -0.000000000511 -115.565810578786 -0.000000000273 -115.565810578793 -0.000000000007 -115.565810578794 -0.000000000002 -115.565810579 12 1.150371929371e+02 -3.500546324246e+02 8.012145086086e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=964073. IVT= 21466 IEndB= 21466 NGot= 2818572288 MDV= 2818468202 LenX= 2818468202 LenY= 2818466977 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= 406 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 2818572196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=942756. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 8.14D-16 4.76D-09 XBig12= 1.31D+01 1.56D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 8.14D-16 4.76D-09 XBig12= 1.15D+00 4.32D-01. 18 vectors produced by pass 2 Test12= 8.14D-16 4.76D-09 XBig12= 1.87D-03 1.66D-02. 16 vectors produced by pass 3 Test12= 8.14D-16 4.76D-09 XBig12= 2.30D-07 1.26D-04. 5 vectors produced by pass 4 Test12= 8.14D-16 4.76D-09 XBig12= 1.56D-12 4.56D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 75 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 15.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 17.341 1.055 15.837 0.000 0.000 12.742 24.474 0.920 22.864 0.000 0.000 17.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT24.600S 2017-08-27T10:11:51.000+02:00 -18.75554 -9.93522 -0.92073 -0.61749 -0.44779 -0.38304 -0.36990 -0.27168 -0.21292 0.03728 0.11109 0.14079 0.17393 0.18647 0.25104 0.25506 0.32157 0.63642 0.69106 0.75568 0.79311 0.88459 0.96097 1.03713 1.06620 1.55943 22.48043 41.45769 1-A. 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