Gaussian 16 11-Apr-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 55 55 (5D, 7F) def2SVP 405.1689999999998 1 1 AuxInfo=1/0/N:52,47,7,6,14,16,49,2,5,12,15,3,4,11,13;27,31,43,35,39,25,24,26,23,22;21;51/E:;(1,2,3,4,5)(6,7,8,9,10);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1;6.3,7.3,8.3,9.3,10.3;;/rA:55HC3C3C3C3C3C3HHHC3C3NC3C3C3HHHHRhCCCCCCHHHCHHHCHHHCHHHCHHHCHCHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s5;s4;s11;s11;s12;s13;s14s15;s12;s14;s15;s16;s13;s21;s21s22;s21s23;s21s24;s21s22s25;s25;s27;s27;s27;s24;s31;s31;s31;s23;s35;s35;s35;s22;s39;s39;s39;s26;s43;s43;s43;s21;s47;s3s21s47;s49;s21;s47;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TS7-IRC.log nprocshared=12 mem=20GB # b3lyp/Def2SVP IRC=(LQA,stepsize=30,CalcFC) 1/10=4,18=10,26=3,38=1,39=30,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=10,26=3,39=30,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/18=10,26=3,39=30,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Input IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.300 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C24H29NRh(1+) Framework group C1[X(C24H29NRh)] Deg. of freedom 159 Full point group C1 NOp 1 55 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.1689999999998 AuxInfo=1/0/N:52,47,7,6,14,16,49,2,5,12,15,3,4,11,13;27,31,43,35,39,25,24,26,23,22;21;51/E:;(1,2,3,4,5)(6,7,8,9,10);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1;6.3,7.3,8.3,9.3,10.3;;/rA:55HC3C3C3C3C3C3HHHC3C3NC3C3C3HHHHRhCCCCCCHHHCHHHCHHHCHHHCHHHCHCHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s5;s4;s11;s11;s12;s13;s14s15;s12;s14;s15;s16;s13;s21;s21s22;s21s23;s21s24;s21s22s25;s25;s27;s27;s27;s24;s31;s31;s31;s23;s35;s35;s35;s22;s39;s39;s39;s26;s43;s43;s43;s21;s47;s3s21s47;s49;s21;s47;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2826875 0.1731810 0.1420843 -10.32931 -10.32926 -10.32869 -10.32826 -10.32700 -10.32175 -10.32160 -10.32140 -10.31972 -10.31735 -10.30648 -10.30473 -10.30211 -10.30192 -10.30122 -10.30108 -10.30022 -10.29852 -10.29737 -10.29256 -3.38000 -2.14865 -2.12473 -2.11735 -1.08086 -1.01410 -0.97615 -0.92845 -0.91856 -0.90517 -0.89668 -0.89343 -0.85925 -0.84512 -0.83045 -0.82771 -0.82541 -0.79751 -0.76617 -0.75701 -0.74019 -0.73483 -0.71820 -0.70871 -0.68076 -0.65399 -0.63830 -0.63773 -0.62571 -0.61483 -0.59791 -0.59349 -0.58416 -0.57592 -0.57183 -0.55804 -0.55392 -0.54835 -0.54659 -0.54565 -0.54424 -0.54005 -0.53701 -0.53483 -0.53341 -0.52150 -0.51536 -0.51383 -0.51128 -0.50864 -0.50419 -0.49830 -0.49714 -0.49548 -0.49111 -0.47668 -0.47479 -0.47347 -0.46307 -0.46238 -0.46081 -0.45859 -0.44894 -0.42826 -0.41934 -0.40884 -0.39739 -0.38996 -0.37977 -0.37127 -0.35905 -0.34740 -0.32207 -0.17844 -0.17040 -0.15527 -0.14581 -0.11949 -0.10631 -0.08571 -0.07270 -0.07034 -0.06397 -0.05697 -0.04528 -0.03751 -0.03199 -0.02671 -0.02373 -0.01822 -0.00668 -0.00069 0.00008 0.00667 0.00700 0.01544 0.01628 0.02083 0.02911 0.02961 0.03297 0.03905 0.04180 0.04730 0.04876 0.05286 0.05680 0.06167 0.06517 0.06935 0.07502 0.08130 0.08273 0.09087 0.09533 0.09832 0.10309 0.11668 0.12579 0.13266 0.13550 0.14128 0.15103 0.15269 0.15588 0.16092 0.16379 0.17285 0.17924 0.18709 0.19041 0.19433 0.20469 0.20932 0.21932 0.22299 0.24149 0.24711 0.25061 0.25580 0.25757 0.26867 0.27819 0.28017 0.28818 0.29319 0.29867 0.30341 0.30616 0.31299 0.31704 0.32808 0.33201 0.33524 0.33918 0.34894 0.35362 0.35759 0.36575 0.36994 0.37452 0.38327 0.39576 0.39740 0.40283 0.40947 0.42181 0.42457 0.43659 0.44616 0.44797 0.45184 0.45504 0.45791 0.46546 0.46704 0.47115 0.47751 0.48055 0.48435 0.49740 0.49809 0.50032 0.50695 0.50882 0.51500 0.51812 0.52115 0.52484 0.53296 0.53629 0.53718 0.54109 0.54271 0.54592 0.55001 0.55169 0.55423 0.55735 0.56174 0.56321 0.56710 0.56911 0.57411 0.57708 0.58236 0.58403 0.58809 0.59127 0.59152 0.59334 0.60038 0.60303 0.60783 0.61338 0.61699 0.61805 0.62438 0.62666 0.63582 0.63918 0.64409 0.64578 0.65006 0.65460 0.66014 0.66133 0.66658 0.67199 0.67411 0.68095 0.68824 0.69242 0.69675 0.70770 0.70940 0.71747 0.72461 0.72514 0.73524 0.75017 0.76819 0.78576 0.78929 0.79251 0.81236 0.81749 0.83227 0.83819 0.85776 0.86381 0.87199 0.88813 0.89278 0.90699 0.91968 0.93144 0.94243 0.95433 0.96664 0.97748 0.98107 0.99095 0.99967 1.02013 1.03563 1.06170 1.07834 1.09002 1.09413 1.10653 1.11332 1.11837 1.12804 1.14213 1.14966 1.15271 1.16618 1.17815 1.18767 1.19467 1.20796 1.21842 1.22262 1.22612 1.23691 1.24744 1.25893 1.27256 1.27645 1.30911 1.31146 1.32238 1.32394 1.34762 1.36345 1.36472 1.37581 1.38247 1.39952 1.41858 1.42518 1.43180 1.43314 1.43723 1.43870 1.44776 1.45507 1.45910 1.47070 1.48295 1.49791 1.52061 1.52218 1.53374 1.54888 1.56185 1.57455 1.57656 1.58749 1.58847 1.60190 1.60896 1.61216 1.61675 1.62090 1.62353 1.62581 1.63032 1.63521 1.63994 1.64340 1.64644 1.65093 1.65588 1.66494 1.66893 1.67125 1.67509 1.67830 1.68165 1.68869 1.69224 1.70021 1.70585 1.70762 1.71194 1.71608 1.71783 1.73009 1.73181 1.73936 1.74354 1.74634 1.75520 1.75554 1.76428 1.77094 1.78120 1.78427 1.79020 1.79941 1.80100 1.80957 1.81888 1.82607 1.84322 1.84781 1.85136 1.85907 1.86252 1.87044 1.87714 1.88576 1.89293 1.90810 1.91400 1.91846 1.92797 1.92904 1.93834 1.94551 1.94824 1.95994 1.96192 1.96978 1.97343 1.98320 2.00438 2.00578 2.01815 2.02466 2.03753 2.03969 2.04294 2.05116 2.05766 2.06587 2.07686 2.08015 2.08410 2.09114 2.09889 2.10907 2.11970 2.12845 2.14218 2.14321 2.15602 2.17080 2.17647 2.17996 2.18753 2.20262 2.21621 2.22042 2.22775 2.23134 2.23948 2.25166 2.26374 2.26725 2.26775 2.29130 2.29737 2.30537 2.31464 2.32016 2.32971 2.33501 2.34338 2.35626 2.35748 2.37062 2.37797 2.38109 2.39639 2.40414 2.41237 2.42605 2.43730 2.45740 2.46465 2.48074 2.48906 2.49022 2.49930 2.51643 2.51895 2.53047 2.53295 2.55947 2.56649 2.56837 2.59402 2.59976 2.60535 2.60904 2.61609 2.62264 2.63196 2.64027 2.64035 2.64698 2.65893 2.67181 2.69301 2.73216 2.75133 2.76288 2.77324 2.78120 2.80800 2.81065 2.82459 2.82675 2.83736 2.83914 2.85214 2.85837 2.86391 2.87994 2.89005 2.90085 2.91500 2.91612 2.92325 2.94047 2.94433 2.96468 2.98726 3.00225 3.02672 3.04347 3.04419 3.11511 3.13035 3.25381 3.44767 3.53647 48.43353 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 H C C C C C C H H H C C N C C C H H H H Rh C C C C C C H H H C H H H C H H H C H H H C H H H C H C H H C H H H -0.007715 -0.043221 0.069939 0.099982 -0.044935 0.039344 0.043789 0.015400 0.013268 -0.000425 0.061275 -0.023686 -0.188200 0.090832 0.155956 0.017098 0.019977 0.030466 -0.013412 0.022675 -0.210842 -0.175323 -0.102599 -0.151912 -0.097792 -0.108643 0.131197 0.026289 0.031426 0.042150 0.125056 0.043846 0.025043 0.031084 0.129491 0.031023 0.019280 0.046635 0.133390 0.030803 0.033634 0.045837 0.132924 0.018389 0.043721 0.029868 0.000510 0.052085 -0.043118 0.039043 0.100661 0.110323 0.005796 0.032548 0.039771 1.00000 -0.2735 1.3751 -0.0816 1.4044 -120.6206 -129.2483 -156.7512 2.7737 1.8240 -1.4420 14.9195 6.2917 -21.2112 2.7737 1.8240 -1.4420 24.1427 40.0224 4.5226 19.4758 0.0899 16.2208 -43.1678 -9.5917 -8.7895 -11.0988 -5536.0727 -2994.7673 -1729.3609 -38.0090 192.8638 73.0091 -55.0907 -30.3356 18.6174 -1348.6992 -1326.6103 -883.9800 -54.8699 -28.3548 9.1008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.1689999999998 AuxInfo=1/0/N:52,47,7,6,14,16,49,2,5,12,15,3,4,11,13;27,31,43,35,39,25,24,26,23,22;21;51/E:;(1,2,3,4,5)(6,7,8,9,10);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1;6.3,7.3,8.3,9.3,10.3;;/rA:55HC3C3C3C3C3C3HHHC3C3NC3C3C3HHHHRhC3C3CCCCHHHCHHHCHHHCHHHCHHHCHCHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s5;s4;s11;s11;s12;s13;s14s15;s12;s14;s15;s16;s13;;s22;s21s23;s21s24;s21s22s25;s25;s27;s27;s27;s24;s31;s31;s31;s23;s35;s35;s35;s22;s39;s39;s39;s26;s43;s43;s43;s21;s47;s3s21s47;s49;s21;s47;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2796505 0.1726731 0.1416821 def2SVP (5D, 7F) 55 55 55 1.00e+00 60 F def2SVP (5D, 7F) 55 55 55 1.00e+00 60 F def2SVP (5D, 7F) 55 55 55 1.00e+00 60 F def2SVP (5D, 7F) 55 55 55 1.00e+00 60 F def2SVP (5D, 7F) 55 55 55 1.00e+00 60 F 16 -1096.47881164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 162 vectors produced by pass 0 Test12= 4.19D-14 1.00D-09 XBig12= 1.69D-01 1.35D-01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 4.19D-14 1.00D-09 XBig12= 2.54D-02 3.05D-02. 162 vectors produced by pass 2 Test12= 4.19D-14 1.00D-09 XBig12= 2.56D-04 2.37D-03. 162 vectors produced by pass 3 Test12= 4.19D-14 1.00D-09 XBig12= 8.76D-07 8.28D-05. 162 vectors produced by pass 4 Test12= 4.19D-14 1.00D-09 XBig12= 1.52D-09 3.26D-06. 128 vectors produced by pass 5 Test12= 4.19D-14 1.00D-09 XBig12= 1.74D-12 1.19D-07. 21 vectors produced by pass 6 Test12= 4.19D-14 1.00D-09 XBig12= 1.82D-15 3.30D-09. 1 vectors produced by pass 7 Test12= 4.19D-14 1.00D-09 XBig12= 2.70D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 960 with 168 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 596.939 -35.017 534.452 -12.610 -1.108 373.743 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 1 6 6 6 6 6 6 1 1 1 6 6 7 6 6 6 1 1 1 1 45 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 6 1 1 1 0.000100908 -0.000383765 -0.000035123 0.000598102 -0.000547949 0.000080185 0.000723188 -0.000456600 0.000143172 0.000930847 -0.000160531 0.000217866 0.000469276 -0.000144002 0.000185473 0.000425927 -0.000221351 0.000184445 0.000360701 -0.000295141 0.000094040 0.000165133 -0.000243880 0.000044218 0.000273576 -0.000016109 0.000131673 0.000309975 0.000087060 0.000190907 0.000165152 0.001033462 0.000072964 0.000374524 0.000668013 -0.000064599 0.000471650 0.000615985 -0.000041671 0.000020051 0.000420047 -0.000061605 0.001237668 0.000649797 -0.000158413 0.000328832 0.000783521 -0.000118177 0.000288059 0.000227072 -0.000089247 0.000163005 0.000248035 -0.000054838 0.000071742 0.000510515 -0.000104510 -0.000040701 0.000318349 -0.000041777 0.000003417 0.000059969 0.000103464 -0.000669790 0.000275855 0.000040760 -0.000764053 0.000017401 -0.000061108 -0.000629210 -0.000425726 0.000289621 -0.000313901 -0.000231783 0.000591736 -0.000442879 0.000144664 0.000576656 -0.000083762 -0.000534528 0.001085779 0.000021204 -0.000337681 0.000513745 0.000052908 -0.000213894 0.000535343 -0.000120359 -0.000221300 0.000446800 -0.000644014 -0.001194597 0.000087275 -0.000279078 -0.000469805 0.000007443 -0.000297696 -0.000631608 -0.000061889 -0.000196021 -0.000639894 0.000058489 -0.001061659 -0.000032756 -0.000796775 -0.000413176 0.000066039 -0.000478538 -0.000456128 -0.000113285 -0.000425290 -0.000434270 -0.000060472 -0.000302787 -0.000848152 0.000932173 -0.000306861 -0.000372929 0.000477334 -0.000090539 -0.000330877 0.000483651 -0.000270241 -0.000361959 0.000384510 -0.000069410 -0.000281019 0.000631386 0.001109271 -0.000111893 0.000392031 0.000559586 -0.000154281 0.000276576 0.000426904 -0.000001517 0.000281619 0.000513340 0.000290709 -0.000310738 -0.000973034 0.000034376 -0.000031244 -0.000593888 0.000471735 -0.000544384 -0.000202974 0.000213552 -0.000429744 -0.000111241 0.000256212 -0.000278298 0.000105591 0.000300942 -0.000300817 -0.001218591 0.000087888 -0.000344555 -0.000606030 0.000068091 -0.000052663 -0.000627061 0.000029975 -0.000115963 -0.000430527 0.001237668 0.000436316 13 -1096.47944024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -1096.48034321 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1096.48102363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1096.48138651 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1096.48852212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT131959.600S 2022-04-11T18:47:45.000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 11 12 13 14 15 16 21 22 23 24 25 26 27 31 35 39 43 47 49 52 C C C C C C C C N C C C Rh C C C C C C C C C C C C C -0.050936 0.069939 0.099982 -0.045359 0.052612 0.059188 0.061275 -0.003709 -0.188200 0.121298 0.142543 0.039774 -0.210842 -0.175323 -0.102599 -0.151912 -0.097792 -0.108643 0.231062 0.225028 0.226430 0.243664 0.224902 0.052595 0.096586 0.188438 1.00000 -10.33103 -10.33044 -10.33028 -10.32971 -10.32582 -10.32460 -10.32284 -10.32203 -10.31727 -10.31617 -10.30884 -10.30350 -10.30231 -10.30191 -10.30171 -10.29940 -10.29694 -10.29674 -10.29635 -10.29341 -3.38432 -2.14660 -2.12969 -2.12461 -1.08198 -1.01319 -0.96915 -0.92805 -0.91385 -0.90372 -0.89709 -0.89214 -0.85644 -0.84219 -0.83075 -0.82733 -0.82487 -0.79235 -0.76612 -0.75632 -0.74101 -0.73447 -0.71476 -0.70374 -0.67311 -0.65179 -0.63858 -0.63816 -0.62378 -0.61170 -0.59524 -0.59115 -0.57984 -0.57303 -0.57042 -0.55450 -0.54892 -0.54766 -0.54646 -0.54490 -0.54089 -0.53666 -0.53569 -0.53218 -0.52910 -0.51643 -0.51443 -0.51219 -0.51185 -0.50686 -0.50322 -0.49781 -0.49567 -0.49369 -0.49118 -0.47551 -0.47416 -0.46832 -0.46388 -0.46309 -0.45689 -0.45538 -0.44934 -0.43222 -0.42800 -0.41203 -0.40657 -0.38687 -0.38407 -0.37116 -0.35559 -0.34043 -0.32918 -0.17885 -0.17468 -0.15692 -0.15311 -0.12779 -0.10507 -0.08400 -0.07557 -0.07384 -0.07083 -0.05702 -0.04621 -0.03712 -0.03375 -0.02609 -0.02275 -0.01892 -0.00575 -0.00184 -0.00026 0.00679 0.00686 0.01350 0.01610 0.01907 0.02590 0.02839 0.03194 0.04032 0.04118 0.04735 0.04878 0.05143 0.05552 0.06086 0.06202 0.06935 0.07092 0.08014 0.08355 0.08893 0.09064 0.09606 0.10158 0.11780 0.12236 0.13055 0.13497 0.14196 0.15204 0.15461 0.15731 0.16004 0.16767 0.17290 0.17848 0.18395 0.18546 0.19476 0.20725 0.21044 0.22496 0.22799 0.24340 0.24345 0.24969 0.26070 0.26364 0.26632 0.27936 0.28669 0.28971 0.29474 0.29738 0.30134 0.30684 0.31409 0.31729 0.32775 0.33196 0.33483 0.34021 0.34342 0.34930 0.35885 0.36092 0.36898 0.38063 0.38441 0.39140 0.39746 0.40305 0.41027 0.41646 0.42574 0.43686 0.44325 0.45002 0.45092 0.45685 0.45813 0.46307 0.46904 0.47219 0.47736 0.47824 0.48608 0.49222 0.49596 0.49895 0.50515 0.50703 0.51360 0.51485 0.52655 0.52866 0.53080 0.53325 0.53573 0.53980 0.54194 0.54419 0.54822 0.55109 0.55338 0.55805 0.56071 0.56428 0.56768 0.57143 0.57406 0.57783 0.58147 0.58318 0.58631 0.58763 0.59233 0.59515 0.59956 0.60384 0.60686 0.60814 0.61411 0.61708 0.62493 0.62506 0.62747 0.63571 0.63746 0.64383 0.64757 0.65352 0.65715 0.66546 0.66562 0.66930 0.67105 0.67870 0.68336 0.68864 0.69509 0.70508 0.70694 0.71677 0.72171 0.72897 0.73494 0.74323 0.75444 0.78088 0.78912 0.79648 0.80442 0.81530 0.83089 0.83618 0.84838 0.86635 0.87022 0.87871 0.89099 0.90137 0.90712 0.91686 0.93325 0.95680 0.97178 0.97305 0.98300 0.98875 1.00725 1.02165 1.03589 1.05207 1.07445 1.07842 1.09065 1.10647 1.11176 1.11731 1.12565 1.13618 1.15004 1.15364 1.16107 1.16902 1.17118 1.19768 1.20101 1.20460 1.21742 1.22511 1.23417 1.25016 1.25651 1.27211 1.27468 1.28720 1.30284 1.32002 1.32973 1.34157 1.35856 1.35955 1.37714 1.37969 1.41006 1.41827 1.42838 1.43129 1.43612 1.43687 1.44086 1.44815 1.45083 1.46196 1.47719 1.48149 1.50885 1.52376 1.53665 1.54230 1.55009 1.56451 1.57222 1.58070 1.58277 1.58975 1.59413 1.60595 1.60819 1.61335 1.61645 1.61927 1.62400 1.62786 1.63690 1.63908 1.64152 1.64610 1.64845 1.65361 1.66462 1.66691 1.66892 1.67558 1.67651 1.68146 1.68752 1.68892 1.69671 1.70320 1.70794 1.71324 1.71710 1.72015 1.73034 1.73266 1.73697 1.74610 1.74630 1.75206 1.75346 1.75982 1.76745 1.77500 1.78156 1.78822 1.79235 1.80146 1.80467 1.80992 1.82415 1.82977 1.84534 1.85323 1.85784 1.86286 1.87018 1.87589 1.87745 1.88288 1.90224 1.90425 1.90745 1.91760 1.92048 1.92958 1.93972 1.94126 1.94829 1.96153 1.96618 1.97812 1.98022 1.99792 2.00475 2.01115 2.01553 2.03047 2.04015 2.05035 2.05226 2.05429 2.06180 2.07180 2.07797 2.08281 2.08704 2.09463 2.10121 2.11505 2.13410 2.14060 2.14511 2.15235 2.16783 2.17780 2.18439 2.18804 2.19949 2.20765 2.21153 2.22809 2.23569 2.24253 2.24688 2.25127 2.26362 2.26826 2.28406 2.29977 2.30625 2.31225 2.31735 2.32340 2.32618 2.34268 2.34646 2.36069 2.36650 2.37424 2.37977 2.39210 2.40537 2.41876 2.42720 2.43643 2.44667 2.45633 2.47337 2.47913 2.49360 2.49575 2.50123 2.51525 2.53198 2.53678 2.54719 2.55588 2.56656 2.58398 2.59528 2.60113 2.61123 2.62129 2.62563 2.63065 2.63612 2.63679 2.64058 2.65753 2.66929 2.68791 2.73260 2.74393 2.75101 2.77049 2.77299 2.80259 2.80694 2.81394 2.82170 2.82993 2.83759 2.84825 2.85550 2.85943 2.87294 2.88813 2.89753 2.90284 2.90989 2.92357 2.93826 2.94400 2.96552 2.98878 3.00193 3.02835 3.03841 3.05828 3.11929 3.12673 3.25577 3.44663 3.53473 48.39584 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 H C C C C C C H H H C C N C C C H H H H Rh C C C C C C H H H C H H H C H H H C H H H C H H H C H C H H C H H H -0.010563 -0.046992 0.087907 0.097549 -0.044786 0.036495 0.043865 0.013928 0.011385 -0.002176 0.065553 -0.022484 -0.187444 0.091375 0.148985 0.014953 0.020510 0.031362 -0.006655 0.023537 -0.194264 -0.142061 -0.125628 -0.143309 -0.118416 -0.108073 0.132941 0.032454 0.030576 0.041682 0.119053 0.043729 0.023070 0.032994 0.119226 0.031373 0.021935 0.049022 0.124274 0.030259 0.034699 0.049045 0.128266 0.019957 0.043452 0.035256 -0.045176 0.055251 0.042189 0.021930 0.052027 0.101879 0.012994 0.033583 0.047507 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 11 12 13 14 15 16 21 22 23 24 25 26 27 31 35 39 43 47 49 52 C C C C C C C C N C C C Rh C C C C C C C C C C C C C -0.057554 0.087907 0.097549 -0.046962 0.047881 0.057792 0.065553 -0.001974 -0.187444 0.122737 0.142330 0.038489 -0.142237 -0.142061 -0.125628 -0.143309 -0.118416 -0.108073 0.237653 0.218845 0.221555 0.238276 0.226931 0.010075 0.064119 0.195963 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 615.395 -36.713 538.373 4.405 -2.434 379.526 -1.0310 1.8531 -0.4403 2.1659 -120.2993 -129.4661 -155.1231 3.9672 1.7626 -1.4289 14.6635 5.4968 -20.1603 3.9672 1.7626 -1.4289 23.5721 44.4589 5.9982 21.3219 3.1842 17.6223 -40.7643 -11.1228 -7.1935 -11.1752 -5566.1860 -3006.1279 -1737.9499 -40.8224 188.5201 65.3167 -52.0060 -31.2306 29.1873 -1354.6745 -1330.7154 -890.2972 -54.0378 -24.1449 4.1144