Gaussian 09 GINC-KIMIK6002 CGARCIA Title Card Required EM64L-G09RevD.01 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(smd,solvent=dichloroethane) Temperature=383.15 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2012.inp" -scrdir="/scratch/" -19.35743 -19.35560 -19.34608 -19.32507 -14.72788 -10.48067 -10.37084 -10.36343 -10.36284 -10.36072 -10.35841 -10.35313 -10.34303 -10.33637 -10.33015 -10.32313 -10.32157 -10.31453 -3.29069 -2.10695 -2.07728 -2.07328 -1.37568 -1.26080 -1.19576 -1.16634 -1.04059 -1.00631 -0.92943 -0.88215 -0.87439 -0.86738 -0.85511 -0.81322 -0.74271 -0.72875 -0.72245 -0.68097 -0.67876 -0.67210 -0.67027 -0.66151 -0.65197 -0.64524 -0.60566 -0.59788 -0.59397 -0.56843 -0.54776 -0.54200 -0.53759 -0.52983 -0.51465 -0.50745 -0.50578 -0.50483 -0.50085 -0.49691 -0.48799 -0.47381 -0.46774 -0.46198 -0.45169 -0.44466 -0.43428 -0.42461 -0.41138 -0.40039 -0.38897 -0.38048 -0.36431 -0.34340 -0.33539 -0.05502 -0.03705 -0.00210 0.04443 0.04565 0.06565 0.07832 0.07868 0.08707 0.09313 0.09833 0.12253 0.17193 0.18263 0.19328 0.21749 0.22086 0.22384 0.23351 0.23683 0.23829 0.25033 0.25473 0.25869 0.26481 0.26681 0.26990 0.28332 0.28727 0.29599 0.29998 0.31376 0.33227 0.34916 0.35777 0.36908 0.37538 0.38108 0.39377 0.40920 0.41398 0.45613 0.46706 0.47860 0.49198 0.52864 0.54488 0.56264 0.57271 0.58190 0.59481 0.60759 0.61539 0.61924 0.62362 0.63386 0.64870 0.65570 0.66060 0.66557 0.66963 0.67713 0.68261 0.68493 0.69773 0.70631 0.71175 0.72756 0.73268 0.74961 0.76152 0.77751 0.78757 0.80294 0.80330 0.81440 0.82477 0.83265 0.85063 0.86516 0.87560 0.88940 0.89109 0.89811 0.90404 0.90853 0.91331 0.91668 0.92018 0.93341 0.93609 0.94667 0.96162 0.96669 0.97013 0.98234 1.00380 1.00865 1.02324 1.02864 1.02984 1.04322 1.05737 1.07316 1.08318 1.09262 1.11535 1.12695 1.13838 1.15428 1.16666 1.17738 1.18722 1.20720 1.22153 1.23965 1.26442 1.28165 1.29356 1.30861 1.31754 1.32192 1.34153 1.34901 1.35801 1.37190 1.37596 1.39210 1.40153 1.40794 1.43333 1.44274 1.45435 1.45970 1.47093 1.47991 1.49258 1.51693 1.52771 1.54497 1.55795 1.57247 1.59071 1.61494 1.66400 1.67058 1.71851 1.72799 1.75828 1.77716 1.79322 1.80746 1.81237 1.82528 1.83727 1.84485 1.85618 1.86959 1.87475 1.89414 1.90315 1.92273 1.93139 1.94548 1.95389 1.96488 1.97194 1.99239 1.99770 2.00559 2.01820 2.02707 2.04710 2.06167 2.06542 2.09133 2.10128 2.10290 2.11056 2.13613 2.14157 2.15127 2.15484 2.16154 2.16737 2.17127 2.20572 2.21204 2.23089 2.23976 2.25559 2.26862 2.27928 2.30720 2.33796 2.35865 2.36522 2.39588 2.42134 2.44339 2.45188 2.45609 2.46282 2.46854 2.48010 2.48411 2.48745 2.49206 2.49749 2.50178 2.50530 2.50731 2.51474 2.52406 2.53374 2.54329 2.54707 2.56079 2.57077 2.57523 2.58765 2.60014 2.61410 2.61504 2.62639 2.63240 2.63735 2.64977 2.66858 2.67748 2.69051 2.70874 2.74385 2.76843 2.76914 2.78076 2.78626 2.80145 2.81518 2.82143 2.82531 2.84384 2.86363 2.88579 2.91203 2.96645 2.98840 2.99578 3.01192 3.03742 3.05766 3.08186 3.12637 3.15193 3.20187 3.23253 3.26318 3.30348 3.32356 3.32900 3.33522 3.34739 3.36085 3.41141 3.42140 3.50026 3.52869 3.57719 3.65766 3.85057 3.86585 3.93555 8.84268 1-A. -3.3483 2.1220 5.6318 6.8870 -85.6639 -94.2093 -111.7220 2.3942 5.7292 -5.0209 11.5345 2.9892 -14.5236 2.3942 5.7292 -5.0209 -17.0226 57.6311 35.4392 -26.2085 -7.5384 11.1473 -19.0744 5.7501 -29.7059 -13.3803 -2426.5114 -1436.3423 -1163.9853 -80.5814 116.6351 58.3927 -60.6230 58.2686 -7.3267 -751.8539 -614.5183 -502.8047 18.3798 -13.7787 18.4794 PT5282.600S 2019-06-27T15:40:44.000+02:00 Mulliken charges: 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 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.464628 0.630640 -0.452267 0.220190 -0.177707 -0.100968 -0.198540 -0.161051 -0.095091 0.400026 0.164469 0.180969 0.178999 0.338706 -0.192332 0.226749 -0.076659 0.223230 -0.048187 0.223820 -0.045936 0.221807 -0.225344 0.214733 -0.456322 0.207868 0.206542 0.194663 -0.418567 -0.366677 0.450108 0.196756 1.00000 -19.35742 -19.35560 -19.34609 -19.32507 -14.72789 -10.48066 -10.37085 -10.36343 -10.36285 -10.36074 -10.35841 -10.35314 -10.34303 -10.33637 -10.33016 -10.32314 -10.32157 -10.31454 -3.29070 -2.10695 -2.07729 -2.07329 -1.37567 -1.26083 -1.19576 -1.16634 -1.04059 -1.00632 -0.92943 -0.88217 -0.87440 -0.86738 -0.85511 -0.81323 -0.74269 -0.72875 -0.72245 -0.68098 -0.67875 -0.67210 -0.67028 -0.66151 -0.65198 -0.64524 -0.60568 -0.59789 -0.59397 -0.56844 -0.54777 -0.54200 -0.53759 -0.52983 -0.51466 -0.50747 -0.50578 -0.50484 -0.50086 -0.49691 -0.48799 -0.47382 -0.46774 -0.46198 -0.45170 -0.44466 -0.43428 -0.42462 -0.41139 -0.40040 -0.38898 -0.38049 -0.36431 -0.34340 -0.33540 -0.05503 -0.03705 -0.00210 0.04443 0.04565 0.06565 0.07832 0.07868 0.08705 0.09312 0.09832 0.12254 0.17192 0.18263 0.19328 0.21749 0.22086 0.22384 0.23351 0.23681 0.23829 0.25033 0.25473 0.25868 0.26480 0.26681 0.26990 0.28331 0.28727 0.29598 0.29998 0.31376 0.33230 0.34916 0.35777 0.36911 0.37539 0.38108 0.39376 0.40920 0.41397 0.45614 0.46705 0.47858 0.49198 0.52863 0.54488 0.56265 0.57270 0.58189 0.59481 0.60761 0.61539 0.61925 0.62362 0.63386 0.64870 0.65569 0.66060 0.66557 0.66962 0.67714 0.68261 0.68492 0.69773 0.70630 0.71175 0.72757 0.73274 0.74961 0.76152 0.77750 0.78757 0.80293 0.80329 0.81439 0.82476 0.83262 0.85063 0.86516 0.87560 0.88939 0.89109 0.89812 0.90404 0.90855 0.91331 0.91666 0.92016 0.93341 0.93607 0.94669 0.96162 0.96670 0.97011 0.98235 1.00381 1.00866 1.02324 1.02864 1.02985 1.04322 1.05736 1.07316 1.08320 1.09261 1.11537 1.12696 1.13840 1.15430 1.16667 1.17738 1.18722 1.20719 1.22150 1.23963 1.26443 1.28162 1.29358 1.30861 1.31757 1.32190 1.34153 1.34900 1.35806 1.37188 1.37596 1.39210 1.40153 1.40793 1.43333 1.44273 1.45433 1.45982 1.47094 1.47992 1.49264 1.51693 1.52773 1.54496 1.55800 1.57245 1.59070 1.61496 1.66399 1.67057 1.71853 1.72800 1.75829 1.77718 1.79321 1.80749 1.81231 1.82532 1.83729 1.84486 1.85619 1.86959 1.87475 1.89414 1.90314 1.92274 1.93138 1.94546 1.95386 1.96487 1.97196 1.99238 1.99770 2.00558 2.01821 2.02706 2.04709 2.06166 2.06541 2.09134 2.10127 2.10287 2.11055 2.13613 2.14158 2.15126 2.15484 2.16154 2.16735 2.17125 2.20571 2.21202 2.23088 2.23976 2.25560 2.26868 2.27923 2.30724 2.33796 2.35865 2.36519 2.39586 2.42135 2.44338 2.45188 2.45609 2.46285 2.46853 2.48009 2.48412 2.48744 2.49206 2.49748 2.50178 2.50529 2.50732 2.51473 2.52407 2.53373 2.54328 2.54707 2.56081 2.57079 2.57527 2.58766 2.60016 2.61414 2.61502 2.62640 2.63239 2.63734 2.64977 2.66856 2.67747 2.69052 2.70870 2.74382 2.76842 2.76912 2.78075 2.78627 2.80145 2.81516 2.82143 2.82531 2.84383 2.86362 2.88580 2.91203 2.96648 2.98840 2.99577 3.01192 3.03742 3.05766 3.08184 3.12635 3.15197 3.20185 3.23253 3.26317 3.30347 3.32354 3.32900 3.33523 3.34738 3.36083 3.41141 3.42140 3.50024 3.52872 3.57718 3.65782 3.85053 3.86584 3.93554 8.84353 1-A. Mulliken charges: 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 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.464614 0.630639 -0.452284 0.220189 -0.177703 -0.100959 -0.198526 -0.161052 -0.095087 0.400009 0.164477 0.180972 0.179001 0.338615 -0.192362 0.226752 -0.076622 0.223235 -0.048150 0.223821 -0.045902 0.221811 -0.225437 0.214755 -0.456319 0.207859 0.206583 0.194674 -0.418571 -0.366663 0.450101 0.196758 1.00000 -3.3476 2.1245 5.6298 6.8858 -85.6614 -94.2111 -111.7232 2.4021 5.7322 -5.0269 11.5371 2.9875 -14.5246 2.4021 5.7322 -5.0269 -17.0144 57.5936 35.4130 -26.2162 -7.5296 11.1508 -19.0551 5.7892 -29.7258 -13.3639 -2426.4433 -1436.2600 -1163.9005 -80.4862 116.6951 58.3643 -60.7608 58.2460 -7.2950 -751.8562 -614.5210 -502.7643 18.4332 -13.7538 18.5566 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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 -967.8943743 5.943E-9 1.789E-5 8.5748749,2.2193869,-10.7942619,1.7829974,4.259734,-3.7383537 C01 [X(C13H13N1O4Rh1)] -1.3174902 0.8357016 2.2152966 337.0488999999999 AuxInfo=1/0/N:9,8,7,6,5,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(8,9);(1,2,3,4,5);;/CRV:1.3,2.3,3.3,4.3,5.2,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,4-1;/rA:32OC3OC3C3C3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s1;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6002 CGARCIA Title Card Required EM64L-G09RevD.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 1/10=4,29=7,30=1,38=1,40=1,112=383150/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,72=10,74=-58,82=7,116=1,140=1/1,2,3 4/5=101/1 5/5=2,53=10,98=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 Title Card Required Redundant internal coordinates found in file. Structure from the checkpoint file: "CGET_0016_TSCH_more_C6H5NO2.chk" PT11678S 2019-06-27T16:05:07.000+02:00 330.959 7.407 182.617 1.560 16.687 242.556 259.002 2.509 161.329 -6.678 17.324 230.092 -19.35743 -19.35560 -19.34608 -19.32507 -14.72788 -10.48067 -10.37084 -10.36343 -10.36284 -10.36072 -10.35841 -10.35313 -10.34303 -10.33637 -10.33015 -10.32313 -10.32157 -10.31453 -3.29069 -2.10695 -2.07728 -2.07328 -1.37568 -1.26080 -1.19576 -1.16634 -1.04059 -1.00631 -0.92943 -0.88215 -0.87439 -0.86738 -0.85511 -0.81322 -0.74271 -0.72875 -0.72245 -0.68097 -0.67876 -0.67210 -0.67027 -0.66151 -0.65197 -0.64524 -0.60566 -0.59788 -0.59397 -0.56843 -0.54776 -0.54200 -0.53759 -0.52983 -0.51465 -0.50745 -0.50578 -0.50483 -0.50085 -0.49691 -0.48799 -0.47381 -0.46774 -0.46198 -0.45169 -0.44466 -0.43428 -0.42461 -0.41138 -0.40039 -0.38897 -0.38048 -0.36431 -0.34340 -0.33539 -0.05502 -0.03705 -0.00210 0.04443 0.04565 0.06565 0.07832 0.07868 0.08707 0.09313 0.09833 0.12253 0.17193 0.18263 0.19328 0.21749 0.22086 0.22384 0.23351 0.23683 0.23829 0.25033 0.25473 0.25869 0.26481 0.26681 0.26990 0.28332 0.28727 0.29599 0.29998 0.31376 0.33227 0.34916 0.35777 0.36908 0.37538 0.38108 0.39377 0.40920 0.41398 0.45613 0.46706 0.47860 0.49198 0.52864 0.54488 0.56264 0.57271 0.58190 0.59481 0.60759 0.61539 0.61924 0.62362 0.63386 0.64870 0.65570 0.66060 0.66557 0.66963 0.67713 0.68261 0.68493 0.69773 0.70631 0.71175 0.72756 0.73268 0.74961 0.76152 0.77751 0.78757 0.80294 0.80330 0.81440 0.82477 0.83265 0.85063 0.86516 0.87560 0.88940 0.89109 0.89811 0.90404 0.90853 0.91331 0.91668 0.92018 0.93341 0.93609 0.94667 0.96162 0.96669 0.97013 0.98234 1.00380 1.00865 1.02324 1.02864 1.02984 1.04322 1.05737 1.07316 1.08318 1.09262 1.11535 1.12695 1.13838 1.15428 1.16666 1.17738 1.18722 1.20720 1.22153 1.23965 1.26442 1.28165 1.29356 1.30861 1.31754 1.32192 1.34153 1.34901 1.35801 1.37190 1.37596 1.39210 1.40153 1.40794 1.43333 1.44274 1.45435 1.45970 1.47093 1.47991 1.49258 1.51693 1.52771 1.54497 1.55795 1.57247 1.59071 1.61494 1.66400 1.67058 1.71851 1.72799 1.75828 1.77716 1.79322 1.80746 1.81237 1.82528 1.83727 1.84485 1.85618 1.86959 1.87475 1.89414 1.90315 1.92273 1.93139 1.94548 1.95389 1.96488 1.97194 1.99239 1.99770 2.00559 2.01820 2.02707 2.04710 2.06167 2.06542 2.09133 2.10128 2.10290 2.11056 2.13613 2.14157 2.15127 2.15484 2.16154 2.16737 2.17127 2.20572 2.21204 2.23089 2.23976 2.25559 2.26862 2.27928 2.30720 2.33796 2.35865 2.36522 2.39588 2.42134 2.44339 2.45188 2.45609 2.46282 2.46854 2.48010 2.48411 2.48745 2.49206 2.49749 2.50178 2.50530 2.50731 2.51474 2.52406 2.53374 2.54329 2.54707 2.56079 2.57077 2.57523 2.58765 2.60014 2.61410 2.61504 2.62639 2.63240 2.63735 2.64977 2.66858 2.67748 2.69051 2.70874 2.74385 2.76843 2.76914 2.78076 2.78626 2.80145 2.81518 2.82143 2.82531 2.84384 2.86363 2.88579 2.91203 2.96645 2.98840 2.99578 3.01192 3.03742 3.05766 3.08186 3.12637 3.15193 3.20187 3.23253 3.26318 3.30348 3.32356 3.32900 3.33522 3.34739 3.36085 3.41141 3.42140 3.50026 3.52869 3.57719 3.65766 3.85057 3.86585 3.93555 8.84268 1-A. Mulliken charges: 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 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.464628 0.630641 -0.452267 0.220190 -0.177707 -0.100968 -0.198540 -0.161051 -0.095091 0.400026 0.164469 0.180969 0.178999 0.338706 -0.192332 0.226749 -0.076659 0.223230 -0.048187 0.223820 -0.045936 0.221807 -0.225344 0.214733 -0.456322 0.207868 0.206542 0.194663 -0.418567 -0.366678 0.450108 0.196756 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 14 15 17 19 21 23 25 29 30 31 O C O C C C C C C Rh C C C C C C O O N -0.064602 0.630641 -0.452267 0.220190 -0.177707 0.095789 -0.034071 0.019918 0.083908 0.338706 0.034417 0.146571 0.175633 0.175871 -0.010611 0.152751 -0.418567 -0.366678 0.450108 1.00000 -3.3483 2.1220 5.6318 6.8870 -85.6639 -94.2092 -111.7220 2.3942 5.7292 -5.0209 11.5345 2.9892 -14.5236 2.3942 5.7292 -5.0209 -17.0226 57.6310 35.4392 -26.2085 -7.5384 11.1473 -19.0744 5.7501 -29.7059 -13.3803 -2426.5115 -1436.3423 -1163.9854 -80.5813 116.6351 58.3927 -60.6230 58.2686 -7.3267 -751.8539 -614.5183 -502.8047 18.3798 -13.7787 18.4794 (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)|(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)|(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)|(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)|(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)|(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)|(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 -967.8943743 2.449E-9 1.789E-5 0.2453728 0.2730943 C01 [X(C13H13N1O4Rh1)] -1.3174899 0.8357016 2.2152963 -0.4360253 0.0117898 0.1900957 -0.078733 -0.6676281 0.1705241 0.050268 -0.3695922 -1.3124628 0.5463251 0.4440647 -0.1480118 0.4691939 2.2515849 0.0455142 0.1004459 0.871396 1.6205564 -0.335317 -0.4755083 0.006352 -0.5809382 -2.1852553 -0.0582955 0.0440079 -0.287234 -0.616191 -0.2092926 -0.1155705 -0.4798517 -0.0899385 -0.0032848 -0.1354199 -0.6210093 -0.2111815 -1.1000656 0.3915795 -0.0725788 -0.142766 0.0514438 0.0753169 0.0145448 0.6062675 -0.0663503 0.4122092 -0.1146345 0.0903164 0.4683413 0.0185375 -0.0474517 0.0227774 -0.010169 0.1176663 0.3934511 -0.9707085 -0.0397022 -0.2889819 0.0067275 -0.1495942 0.0564688 -0.5574818 0.0890765 -0.0639652 0.0078577 0.0070336 0.1668109 0.0389974 -0.175737 -0.0924416 0.3254484 -0.1245187 -0.5715536 0.5021685 -0.0931041 -0.1118486 -0.081279 -0.0450561 0.0839227 -0.1859038 0.0508633 0.2749686 0.4093694 -0.0333167 -0.033623 -0.0229891 0.4605677 -0.0000627 0.0022226 0.0625484 0.4095382 0.0163757 0.042329 0.1072176 0.0244963 0.1492719 -0.0472452 0.0511348 -0.035981 0.030327 -0.0553752 0.0163855 -0.045198 0.0181055 0.1574393 -0.00394 -0.0379023 -0.0057872 0.1052121 0.0454972 -0.0082815 -0.0561404 -0.0035205 0.1393288 -0.0316535 -0.0714918 -0.027138 -0.0425742 1.2916476 0.5595073 -0.3900551 0.3154197 0.4431615 -0.1717972 -0.9889571 -0.2027626 -0.076389 0.1043358 0.033787 0.1807554 -0.0566709 0.0740922 0.0834179 0.0300052 -0.002541 0.114505 0.1153854 -0.0037918 -0.0104018 0.0220474 0.0783262 -0.0188998 -0.0044706 -0.0039263 0.1419866 -0.3096619 -0.0231638 0.1178918 -0.0578408 -0.055566 0.1659563 0.0712159 0.0449663 0.0184923 0.1531412 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