Gaussian 16 16-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 83 83 (5D, 7F) def2SVP 694.7067000000001 1 1 AuxInfo=1/0/N:40,43,7,6,14,16,45,2,5,12,15,3,4,11,13;48,52,64,56,60,22,23,26,24,25;31,32,30,27,33,29,28,34,68;76,71,70,72;80,74,73,75;21;69/E:;(1,2,3,4,5)(6,7,8,9,10);(1,2)(3,4)(6,7)(8,9);2*(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1;6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9-1;2.3,3-1,4-1;2.3,3.1,4-1;;/rA:83HC3C3C3C3C3C3HHHC3C3NC3C3C3HHHHRhCCCCCC3C3C3C3C3C3C3N2HHHHHC3HHCHCHHCHHHCHHHCHHHCHHHCHHHNZnOC3OO1C3OCHHHCHHH/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;;s27;s28;s29;s30;s27s31;;s29s33;s27;s30;s31;s32;s33;;s40;s40;s21s40;s43;s3s43;s45;s45;s22;s48;s48;s48;s23;s52;s52;s52;s24;s56;s56;s56;s25;s60;s60;s60;s26;s64;s64;s64;s28s33;s68;s69;s70;s69s71;;s73;s69s74;s71;s76;s76;s76;s74;s80;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Sup/IRC/P10_TS_Dzinc-irc.log # b3lyp/Def2SVP em=gd3bj IRC=(CalcFC,LQA,maxpoints=100) 1/10=4,18=10,26=3,38=1,42=100,44=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=-5,124=41,140=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=3,42=100,44=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=-5,124=41,140=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=3,42=100,44=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 Transition State 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 = 100 Step size = 0.100 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 C35H39N3O4RhZn(1+) Framework group C1[X(C35H39N3O4RhZn)] Deg. of freedom 243 Full point group C1 NOp 1 83 1.00e+00 60 T 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 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 0 694.7067000000001 AuxInfo=1/0/N:40,43,7,6,14,16,45,2,5,12,15,3,4,11,13;48,52,64,56,60,22,23,26,24,25;31,32,30,27,33,29,28,34,68;76,71,70,72;80,74,73,75;21;69/E:;(1,2,3,4,5)(6,7,8,9,10);(1,2)(3,4)(6,7)(8,9);2*(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1;6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9-1;2.3,3-1,4-1;2.3,3.1,4-1;;/rA:83HC3C3C3C3C3C3HHHC3C3NC3C3C3HHHHRhCCCCCC3C3C3C3C3C3C3N2HHHHHC3HHCHCHHCHHHCHHHCHHHCHHHCHHHNZnOC3OO1C3OCHHHCHHH/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;;s27;s28;s29;s30;s27s31;;s29s33;s27;s30;s31;s32;s33;;s40;s40;s21s40;s43;s3s43;s45;s45;s22;s48;s48;s48;s23;s52;s52;s52;s24;s56;s56;s56;s25;s60;s60;s60;s26;s64;s64;s64;s28s33;s68;s69;s70;s69s71;;s73;s69s74;s71;s76;s76;s76;s74;s80;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0996577 0.0627567 0.0550914 -19.18904 -19.18720 -19.18670 -19.17839 -14.51296 -14.40816 -14.38671 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0.55840 0.55994 0.56442 0.56718 0.56924 0.57184 0.57473 0.57899 0.57973 0.58217 0.58496 0.58641 0.58819 0.58990 0.59245 0.59649 0.60040 0.60206 0.60484 0.60582 0.60890 0.61166 0.61331 0.61632 0.61936 0.62005 0.62482 0.62842 0.63179 0.63509 0.64002 0.64141 0.64633 0.65175 0.65330 0.65561 0.65652 0.65936 0.66509 0.66623 0.66965 0.67320 0.68081 0.68420 0.68811 0.68988 0.69673 0.69961 0.70351 0.70918 0.71481 0.71504 0.72121 0.72853 0.73705 0.74123 0.74773 0.75041 0.75611 0.76143 0.76327 0.77003 0.77803 0.78611 0.78761 0.79191 0.79471 0.79865 0.80851 0.81103 0.81509 0.82018 0.82772 0.83152 0.83739 0.84678 0.84977 0.85923 0.86141 0.86494 0.87087 0.87778 0.88417 0.88610 0.89807 0.90253 0.90915 0.91819 0.92040 0.93727 0.94427 0.95320 0.95957 0.96729 0.97530 0.98325 0.99070 0.99558 1.00153 1.00759 1.01183 1.02447 1.02702 1.03475 1.04526 1.04970 1.05711 1.06565 1.07379 1.07750 1.08564 1.09411 1.09619 1.10117 1.11107 1.11634 1.11789 1.12344 1.12583 1.12971 1.13810 1.14885 1.15045 1.15555 1.16143 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2.46746 2.47236 2.47469 2.47956 2.49507 2.49980 2.50830 2.51478 2.51722 2.52693 2.53354 2.54630 2.55877 2.56202 2.56456 2.56785 2.57434 2.57713 2.58370 2.58793 2.59350 2.60046 2.60544 2.61039 2.61283 2.62007 2.62150 2.62955 2.63319 2.64115 2.64428 2.65387 2.65708 2.66208 2.66465 2.66832 2.67301 2.69401 2.69760 2.71690 2.72606 2.73173 2.73791 2.74145 2.75603 2.75727 2.76335 2.77155 2.77588 2.78144 2.78938 2.79812 2.80284 2.80949 2.81615 2.82172 2.82458 2.82639 2.83059 2.83390 2.84415 2.84611 2.85323 2.85946 2.87137 2.87707 2.89151 2.89596 2.90456 2.91189 2.92087 2.92791 2.94204 2.94472 2.94835 2.95972 2.96951 2.97418 2.97965 2.98116 3.00640 3.01780 3.02632 3.03380 3.07053 3.08468 3.10484 3.11228 3.12180 3.13216 3.13785 3.18215 3.21333 3.26571 3.26968 3.31958 3.35194 3.44009 3.51376 3.53703 3.55576 3.56113 3.58909 3.60065 6.46721 6.46787 6.46823 6.47114 6.47478 6.47526 6.49063 48.42371 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 C C C C C C N H H H H H C H H C H C H H C H H H C H H H C H H H C H H H C H H H N Zn O C O O C O C H H H C H H H 0.036362 0.014823 -0.138340 0.057312 -0.000255 0.023536 0.031454 0.016674 0.017077 -0.003103 0.032576 0.032990 -0.198244 0.085200 0.089575 0.022269 0.021490 0.041038 0.058039 0.033781 -0.313132 -0.142844 -0.059811 -0.148041 -0.062077 -0.112426 -0.084110 0.136956 0.068542 -0.089395 0.016879 0.010827 0.161085 -0.220464 -0.011780 -0.037004 -0.016769 -0.010132 0.008654 0.175887 0.088667 0.084861 -0.129664 0.127056 0.281668 0.018572 0.053354 0.141532 0.065634 0.039329 0.027246 0.118358 0.022529 0.044249 0.070932 0.123264 0.026947 0.059182 0.056568 0.128286 0.036999 0.053187 0.037081 0.145537 0.054254 0.023452 0.047545 -0.328546 0.806047 -0.376541 0.185857 -0.412464 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AuxInfo=1/0/N:40,43,7,6,14,16,45,2,5,12,15,3,4,11,13;48,52,64,56,60,22,23,26,24,25;31,32,30,27,33,29,28,34,68;76,71,70,72;80,74,73,75;21;69/E:;(1,2,3,4,5)(6,7,8,9,10);(1,2)(3,4)(6,7)(8,9);2*(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1;6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9-1;2.3,3-1,4-1;2.3,3.1,4-1;;/rA:83HC3C3C3C3C3C3HHHC3C3NC3C3C3HHHHRhCCCCCC3C3C3C3C3C3C3N2HHHHHCHHCHCHHCHHHCHHHCHHHCHHHCHHHNZnOC3OO1C3OCHHHCHHH/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;;s27;s28;s29;s30;s27s31;;s29s33;s27;s30;s31;s32;s33;s21;s40;s40;s21s40;s43;s3s43;s45;s45;s22;s48;s48;s48;s23;s52;s52;s52;s24;s56;s56;s56;s25;s60;s60;s60;s26;s64;s64;s64;s28s33;s68;s69;s70;s69s71;;s73;s69s74;s71;s76;s76;s76;s74;s80;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0976913 0.0642029 0.0568695 def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T def2SVP (5D, 7F) 83 83 83 1.00e+00 60 T 19 -3711.01521330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111111111 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. 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. 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. 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. 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 252 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 249 vectors produced by pass 0 Test12= 1.17D-13 1.00D-09 XBig12= 1.68D-01 1.17D-01. AX will form 96 AO Fock derivatives at one time. 246 vectors produced by pass 1 Test12= 1.17D-13 1.00D-09 XBig12= 4.02D-02 3.76D-02. 246 vectors produced by pass 2 Test12= 1.17D-13 1.00D-09 XBig12= 4.48D-04 1.67D-03. 246 vectors produced by pass 3 Test12= 1.17D-13 1.00D-09 XBig12= 1.52D-06 1.10D-04. 246 vectors produced by pass 4 Test12= 1.17D-13 1.00D-09 XBig12= 3.21D-09 6.64D-06. 213 vectors produced by pass 5 Test12= 1.17D-13 1.00D-09 XBig12= 3.97D-12 1.66D-07. 60 vectors produced by pass 6 Test12= 1.17D-13 1.00D-09 XBig12= 4.96D-15 6.02D-09. 8 vectors produced by pass 7 Test12= 1.17D-13 1.00D-09 XBig12= 1.78D-15 1.82D-09. 7 vectors produced by pass 8 Test12= 1.17D-13 1.00D-09 XBig12= 1.92D-15 2.34D-09. 4 vectors produced by pass 9 Test12= 1.17D-13 1.00D-09 XBig12= 1.05D-15 2.41D-09. 4 vectors produced by pass 10 Test12= 1.17D-13 1.00D-09 XBig12= 1.07D-15 1.73D-09. 4 vectors produced by pass 11 Test12= 1.17D-13 1.00D-09 XBig12= 1.33D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1533 with 252 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 803.987 -30.707 812.374 -15.995 7.605 762.463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 6 6 6 6 6 6 7 1 1 1 1 1 6 1 1 6 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 30 8 6 8 8 6 8 6 1 1 1 6 1 1 1 0.000000253 -0.000000356 -0.000000946 -0.000000922 -0.000000756 -0.000000049 0.000000388 -0.000000703 0.000000649 0.000000463 -0.000001153 0.000000292 -0.000000181 -0.000002144 0.000000871 0.000000378 -0.000001588 -0.000000028 -0.000001179 -0.000002108 0.000000425 -0.000000583 -0.000001574 -0.000000543 -0.000000555 -0.000002718 0.000000397 0.000000077 -0.000002300 0.000000962 0.000000246 -0.000001458 0.000001694 0.000001107 -0.000000788 0.000001018 0.000000161 -0.000000885 0.000000731 0.000001343 -0.000001199 0.000002610 0.000001189 -0.000000259 0.000001467 0.000001297 -0.000000427 0.000001439 0.000001110 -0.000001494 0.000002133 0.000001732 -0.000001024 0.000002341 0.000000739 -0.000000233 0.000000593 0.000001542 -0.000000349 0.000001863 -0.000001045 -0.000000647 0.000000291 -0.000000695 -0.000000249 -0.000001366 -0.000000653 -0.000000409 -0.000000276 -0.000000380 -0.000000325 -0.000000109 -0.000000147 -0.000000697 -0.000000648 -0.000001521 -0.000001417 -0.000000658 0.000000980 0.000000675 0.000000377 0.000000693 0.000001065 0.000000533 0.000000557 0.000002376 0.000000833 0.000001476 0.000001568 0.000001145 0.000001552 0.000000525 0.000001243 0.000001121 0.000001909 0.000001848 0.000000374 0.000001977 0.000000069 0.000001789 0.000001992 0.000000190 0.000000891 0.000001539 0.000000391 0.000001564 0.000001370 0.000001464 0.000002111 0.000001437 0.000001953 0.000001755 0.000000837 0.000001196 0.000000234 0.000001924 -0.000000753 0.000002285 -0.000000906 0.000000981 0.000000245 0.000001300 -0.000000201 0.000000119 0.000000929 0.000000002 -0.000000737 0.000000523 -0.000000260 0.000000350 0.000001057 -0.000000985 -0.000000369 0.000000004 0.000000794 0.000000832 0.000000362 0.000000846 0.000000598 0.000000210 0.000000230 -0.000001725 -0.000000654 0.000000606 -0.000000257 -0.000000060 -0.000003378 -0.000001597 -0.000000358 -0.000001542 -0.000001089 -0.000000934 -0.000001422 -0.000001212 0.000001265 -0.000001068 -0.000000388 0.000001170 -0.000000711 -0.000001030 0.000000319 -0.000001755 -0.000000250 0.000000887 -0.000001124 -0.000000565 0.000000152 -0.000000121 0.000000385 0.000000018 0.000000193 -0.000000280 -0.000000127 -0.000000617 -0.000000019 0.000000761 -0.000000229 -0.000000271 -0.000001862 0.000000473 -0.000000301 -0.000002002 0.000000186 -0.000000716 -0.000001390 -0.000000013 0.000000081 -0.000001070 0.000000261 -0.000000662 -0.000001609 -0.000000392 -0.000001292 -0.000002135 -0.000000917 -0.000000785 -0.000002144 -0.000000105 -0.000001005 -0.000001966 -0.000000482 0.000000267 0.000002689 0.000000112 -0.000000100 0.000001581 -0.000001177 0.000000261 0.000001175 0.000000045 0.000000261 0.000000596 -0.000000794 -0.000000726 0.000000361 0.000000182 -0.000001648 0.000001265 -0.000000289 -0.000001293 0.000001015 -0.000002063 -0.000000180 0.000001651 -0.000000868 -0.000000684 0.000000294 -0.000000504 0.000000113 0.000000267 -0.000000231 -0.000000192 -0.000000573 -0.000000107 0.000000367 0.000000061 0.000000275 -0.000000966 0.000001248 -0.000002717 -0.000001832 0.000001327 -0.000002444 -0.000001579 0.000001919 -0.000002273 -0.000001676 0.000001449 -0.000002037 0.000003378 0.000001145 12 -3711.01525459 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01539295 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01565103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01605004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01660928 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01735291 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01832898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.02595362 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.02869694 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.03156613 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.04453416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.05939239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.05945963 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.05978212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.05994435 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.06058636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.06076952 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.06104643 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.06129759 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.06146138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01533993 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01547456 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01564009 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01582691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01602540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01622501 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01641540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01658955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01674611 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01688756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01701683 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01713561 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01724516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01734480 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01743170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01749168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01756793 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01763257 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -3711.01771208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01778195 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01784514 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01790380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01795915 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01800930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01805739 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01809976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01813405 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01816386 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01818976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01821955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01823593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01826242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01827888 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01828899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01824803 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01824394 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.01831241 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01829838 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01833430 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01833921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01834590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01834608 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01833686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.01834765 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01832269 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.01830835 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.01830303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01835655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01834893 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.01837440 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -3711.01833203 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -3711.01837866 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT1099061.400S 2022-01-16T10:31:19.000 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 28 29 30 31 32 33 34 40 43 45 48 52 56 60 64 68 69 70 71 72 73 74 75 76 80 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 N C C C C C C C C N Zn O C O O C O C C 0.051186 -0.138340 0.057312 -0.003358 0.040613 0.048128 0.032576 0.054480 -0.198244 0.126238 0.147613 0.056050 -0.313132 -0.142844 -0.059811 -0.148041 -0.062077 -0.112426 -0.095890 0.136956 0.068542 -0.126399 0.000109 0.000695 0.169738 -0.220464 0.349415 -0.002608 0.353594 0.273742 0.256068 0.265961 0.255553 0.270788 -0.328546 0.806047 -0.376541 0.185857 -0.412464 -0.361465 0.184079 -0.419319 0.181550 0.149081 1.00000 -19.18726 -19.18622 -19.18574 -19.17705 -14.51974 -14.39695 -14.36002 -10.38715 -10.38169 -10.37788 -10.37583 -10.37167 -10.37025 -10.36932 -10.36793 -10.36235 -10.35185 -10.34481 -10.34453 -10.34382 -10.34042 -10.33261 -10.33179 -10.32678 -10.32675 -10.32666 -10.32343 -10.32257 -10.31818 -10.30965 -10.30371 -10.30223 -10.30219 -10.29460 -10.26732 -10.25867 -10.25838 -10.25348 -10.24865 -10.24845 -10.24727 -10.24653 -4.87138 -3.41343 -3.26643 -3.26356 -3.26277 -2.18284 -2.15491 -2.15301 -1.13071 -1.12014 -1.11053 -1.05448 -1.04278 -1.02535 -1.02317 -0.99174 -0.94691 -0.93088 -0.92769 -0.92687 -0.92552 -0.89870 -0.88986 -0.87507 -0.86503 -0.86198 -0.85083 -0.84617 -0.80376 -0.79815 -0.79107 -0.78920 -0.78837 -0.77807 -0.77356 -0.76848 -0.76378 -0.73027 -0.71526 -0.68124 -0.67496 -0.67278 -0.66948 -0.66602 -0.64651 -0.64457 -0.63048 -0.62991 -0.61793 -0.61352 -0.60832 -0.60660 -0.60441 -0.59619 -0.58881 -0.58211 -0.57575 -0.57341 -0.57300 -0.57237 -0.56792 -0.56696 -0.56498 -0.56096 -0.55620 -0.55469 -0.55340 -0.55222 -0.54923 -0.54638 -0.54423 -0.54088 -0.53888 -0.53602 -0.53495 -0.53285 -0.53036 -0.52685 -0.52569 -0.52209 -0.52101 -0.51994 -0.51863 -0.51361 -0.51049 -0.50827 -0.50473 -0.50404 -0.49767 -0.49232 -0.49230 -0.48984 -0.48823 -0.48738 -0.48006 -0.47499 -0.46966 -0.46573 -0.46412 -0.46001 -0.45512 -0.45344 -0.44900 -0.44568 -0.43941 -0.43686 -0.43111 -0.42750 -0.42498 -0.41745 -0.41556 -0.40928 -0.40211 -0.39647 -0.38389 -0.37859 -0.37749 -0.37143 -0.35721 -0.35576 -0.35426 -0.35198 -0.33788 -0.33402 -0.32421 -0.28700 -0.28332 -0.24228 -0.19876 -0.19088 -0.17337 -0.14338 -0.13561 -0.11700 -0.10114 -0.09768 -0.09130 -0.08086 -0.06306 -0.06070 -0.05238 -0.04815 -0.04588 -0.04467 -0.04220 -0.03513 -0.03115 -0.02686 -0.02521 -0.01802 -0.01520 -0.01109 -0.00789 -0.00486 -0.00359 0.00037 0.00281 0.01121 0.01399 0.01548 0.01671 0.02050 0.02444 0.02603 0.02712 0.03074 0.03223 0.03298 0.03920 0.04063 0.04720 0.05093 0.05552 0.05998 0.06357 0.06855 0.07020 0.07352 0.07405 0.07935 0.08372 0.08497 0.08621 0.08982 0.09124 0.09394 0.09889 0.10492 0.10539 0.10937 0.11260 0.11535 0.11814 0.12520 0.12612 0.13083 0.13803 0.14118 0.14332 0.14623 0.14811 0.15310 0.15499 0.16100 0.16558 0.16837 0.17077 0.17427 0.17704 0.18504 0.19167 0.19678 0.20139 0.20587 0.20750 0.20845 0.21658 0.22545 0.22644 0.23340 0.24303 0.24784 0.24892 0.25603 0.26151 0.26274 0.26668 0.27250 0.27353 0.27817 0.28335 0.28358 0.28946 0.29175 0.29511 0.30014 0.30271 0.30593 0.31320 0.31600 0.31967 0.32342 0.32769 0.33104 0.33222 0.33704 0.34478 0.34952 0.35374 0.35483 0.36096 0.37103 0.37297 0.37618 0.38471 0.38815 0.39238 0.39581 0.40221 0.40436 0.40666 0.40781 0.41410 0.41661 0.42488 0.42692 0.42857 0.43230 0.43428 0.43764 0.44275 0.44339 0.45344 0.45470 0.45697 0.45829 0.45939 0.46165 0.46328 0.47059 0.47179 0.47303 0.47614 0.47785 0.48082 0.48809 0.48908 0.49243 0.49495 0.49897 0.50143 0.50271 0.50626 0.50807 0.51289 0.51454 0.51761 0.52079 0.52449 0.52712 0.52725 0.53399 0.53574 0.53701 0.54069 0.54282 0.54370 0.54797 0.55022 0.55135 0.55403 0.55513 0.55813 0.56051 0.56154 0.56565 0.56824 0.57188 0.57276 0.57739 0.58036 0.58087 0.58529 0.58579 0.58897 0.59183 0.59457 0.59691 0.59968 0.59987 0.60217 0.60548 0.60864 0.61269 0.61399 0.61917 0.62085 0.62132 0.62496 0.62847 0.63505 0.63733 0.63881 0.64566 0.64637 0.64902 0.65406 0.65837 0.65913 0.66226 0.66550 0.66815 0.67325 0.67518 0.67893 0.68111 0.68837 0.68978 0.69771 0.69993 0.70874 0.71315 0.71868 0.72284 0.72975 0.73228 0.73813 0.74371 0.75048 0.75525 0.76036 0.77068 0.77418 0.77780 0.78240 0.78971 0.79663 0.79876 0.80244 0.80446 0.80688 0.81538 0.82111 0.82752 0.83305 0.84196 0.84488 0.85064 0.85817 0.86431 0.86781 0.87217 0.87706 0.88856 0.89179 0.89765 0.90175 0.90634 0.91418 0.93213 0.93974 0.93996 0.94876 0.95517 0.96332 0.96847 0.98724 0.99257 0.99773 1.00319 1.00854 1.01185 1.02395 1.03101 1.03413 1.03808 1.05280 1.05637 1.06460 1.06852 1.07784 1.08076 1.09024 1.09668 1.10016 1.11110 1.11905 1.12164 1.12310 1.12556 1.13212 1.13894 1.14025 1.14494 1.15288 1.16009 1.16858 1.17260 1.17844 1.18013 1.18595 1.19445 1.19797 1.20328 1.20525 1.21171 1.21730 1.22138 1.22432 1.22950 1.23542 1.24056 1.24602 1.24871 1.25037 1.26661 1.27179 1.27609 1.28800 1.29311 1.30132 1.30561 1.30652 1.31411 1.32342 1.33298 1.33838 1.35261 1.36234 1.36408 1.37145 1.38156 1.39076 1.39570 1.39990 1.40963 1.41462 1.42046 1.42293 1.42968 1.43735 1.44305 1.45036 1.45486 1.45589 1.45675 1.45795 1.46934 1.47661 1.47769 1.48925 1.49957 1.50291 1.50941 1.51453 1.52051 1.52593 1.53115 1.53848 1.54392 1.55231 1.55887 1.56223 1.56438 1.56901 1.57870 1.58644 1.59072 1.59425 1.59750 1.60437 1.60765 1.60953 1.61567 1.61636 1.61988 1.62099 1.62972 1.63201 1.63440 1.63576 1.63784 1.64213 1.64499 1.64935 1.65242 1.65382 1.65598 1.65987 1.66207 1.66401 1.66834 1.67179 1.67585 1.68120 1.68233 1.68812 1.69025 1.69203 1.69637 1.70218 1.70459 1.70486 1.70944 1.71401 1.71753 1.71897 1.72072 1.72418 1.72669 1.72889 1.73431 1.73593 1.73792 1.74396 1.74685 1.74890 1.75170 1.75216 1.76135 1.76423 1.76851 1.77126 1.77838 1.78491 1.78783 1.79486 1.80399 1.80726 1.81055 1.81382 1.82018 1.82209 1.83591 1.84071 1.84445 1.84583 1.85236 1.86043 1.86324 1.86795 1.87164 1.87775 1.88570 1.89569 1.89928 1.90171 1.90332 1.90822 1.91351 1.91439 1.91923 1.93021 1.93287 1.93728 1.94302 1.95024 1.95224 1.96069 1.96403 1.96919 1.97541 1.97959 1.98227 1.99160 1.99369 1.99836 2.00099 2.00249 2.00582 2.00967 2.01691 2.01927 2.02278 2.02974 2.03649 2.04302 2.04838 2.05169 2.05276 2.06114 2.06173 2.06746 2.06993 2.07841 2.08045 2.08974 2.09047 2.10016 2.10276 2.10466 2.10851 2.12307 2.12933 2.13661 2.14824 2.15399 2.16298 2.16427 2.16967 2.17672 2.18681 2.19039 2.19374 2.19999 2.20285 2.20711 2.21143 2.21365 2.22171 2.22367 2.23499 2.24346 2.24852 2.25262 2.26014 2.26885 2.27270 2.28314 2.28883 2.29537 2.29660 2.29885 2.30527 2.30690 2.30928 2.32069 2.32882 2.33595 2.34278 2.34491 2.36051 2.37212 2.37386 2.38215 2.38588 2.38826 2.39298 2.39374 2.40026 2.41610 2.41775 2.42399 2.43844 2.44982 2.45487 2.46250 2.47038 2.47356 2.48729 2.49103 2.50101 2.50507 2.51028 2.51461 2.52237 2.52657 2.55085 2.55707 2.56114 2.56340 2.56615 2.56894 2.57263 2.58127 2.58830 2.59510 2.60288 2.60637 2.60697 2.61533 2.61838 2.62491 2.63008 2.63434 2.63859 2.64799 2.65346 2.65914 2.66826 2.66914 2.67155 2.68195 2.69040 2.69762 2.72074 2.73079 2.73494 2.73588 2.74484 2.74988 2.76180 2.77025 2.77330 2.77763 2.78404 2.78725 2.79277 2.79762 2.80530 2.80904 2.81772 2.81914 2.82185 2.82604 2.83174 2.83518 2.84286 2.85250 2.85569 2.86628 2.87450 2.88484 2.89700 2.90059 2.90723 2.91558 2.92306 2.94201 2.94511 2.95232 2.95489 2.97009 2.97418 2.97513 2.98519 3.00864 3.01059 3.02471 3.03367 3.07867 3.08256 3.09795 3.11188 3.13278 3.13798 3.15477 3.19913 3.20532 3.27962 3.28521 3.31991 3.35220 3.43466 3.50872 3.53827 3.55943 3.56255 3.59567 3.60106 6.47005 6.47049 6.47080 6.47457 6.47679 6.47883 6.49412 48.39859 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 C C C C C C N H H H H H C H H C H C H H C H H H C H H H C H H H C H H H C H H H N Zn O C O O C O C H H H C H H H 0.035875 0.016973 -0.141268 0.052590 -0.002956 0.023381 0.033055 0.019557 0.019619 -0.001554 0.035620 0.034451 -0.199621 0.087649 0.094368 0.025701 0.023241 0.043396 0.064528 0.036932 -0.375952 -0.132711 -0.065605 -0.135075 -0.067330 -0.110698 -0.093067 0.140687 0.040385 -0.089145 0.009659 0.002728 0.126150 -0.186821 -0.022435 -0.037899 -0.022988 -0.017671 -0.000176 0.183306 0.090267 0.100163 -0.109775 0.143955 0.287972 0.031571 0.053036 0.139498 0.071101 0.041761 0.028942 0.121003 0.028191 0.045982 0.076182 0.121433 0.028187 0.061587 0.067524 0.128195 0.041870 0.056456 0.040265 0.148944 0.057885 0.025608 0.049036 -0.347101 0.802589 -0.373893 0.182614 -0.417207 -0.362950 0.188852 -0.419239 0.062762 0.047284 0.035663 0.033168 0.040572 0.049437 0.049691 0.004044 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 28 29 30 31 32 33 34 40 43 45 48 52 56 60 64 68 69 70 71 72 73 74 75 76 80 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 N C C C C C C C C N Zn O C O O C O C C 0.052849 -0.141268 0.052590 -0.004510 0.043000 0.052612 0.035620 0.057693 -0.199621 0.131045 0.158896 0.062633 -0.375952 -0.132711 -0.065605 -0.135075 -0.067330 -0.110698 -0.115503 0.140687 0.040385 -0.127044 -0.013329 -0.014944 0.125973 -0.186821 0.373736 0.034180 0.372579 0.281301 0.271358 0.278732 0.266785 0.281473 -0.347101 0.802589 -0.373893 0.182614 -0.417207 -0.362950 0.188852 -0.419239 0.178877 0.143744 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 792.031 -38.910 835.560 4.759 -5.081 797.031 20.5140 -1.9423 3.8774 20.9674 -227.5960 -227.6058 -244.5624 11.0796 -11.8369 9.3195 5.6587 5.6490 -11.3077 11.0796 -11.8369 9.3195 237.8809 -60.1465 96.4101 102.3375 -11.1927 -2.2778 55.5682 -68.0077 -10.9661 -35.4470 -12808.5725 -7517.5098 -5495.7384 80.9428 -237.0193 474.5683 146.0468 -278.1125 181.8179 -3140.4090 -2803.5225 -2254.7349 98.0729 -132.3089 55.8718