15-Jan-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 562.3063999999998 0 1 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;37;39;40;42;44;45;47;49;51;52;54;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;36;38;41;43;46;48;50;53;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7781,.2342,-.6254;3.3552,1.7156,-2.4282;3.3403,-1.7276,-1.956;3.2567,-.9039,.9916;.9021,-.5707,-.045;2.0296,1.8841,.395;4.4175,-.7945,1.6651;5.0704,.015,1.3477;4.7628,-1.6727,2.6899;5.7154,-1.5471,3.2042;3.8748,-2.6949,3.0401;4.1179,-3.3938,3.8407;2.6713,-2.803,2.3405;1.9531,-3.5887,2.5766;2.3956,-1.9049,1.3152;1.1702,-1.953,.4472;1.4112,-2.5624,-.4402;.3011,-2.3771,.9722;.3834,.2589,1.081;-.7077,.1691,1.1659;.807,-.1495,2.0087;.8185,1.6894,.9806;.0793,2.7414,1.5084;-.9013,2.545,1.9423;.6055,4.0377,1.467;.0418,4.8797,1.8756;1.8559,4.2294,.8804;2.3076,5.2168,.8163;2.5316,3.1357,.3474;3.486,3.237,-.1723;.0056,-.5591,-1.258;.5317,-1.1697,-2.0066;.017,.4672,-1.6339;-1.3929,-1.0739,-1.0128;-1.627,-2.4549,-1.0951;-.8054,-3.113,-1.3901;-2.8718,-3.0078,-.8272;-3.0224,-4.0878,-.9001;-3.9563,-2.1933,-.4604;-5.2513,-2.734,-.1582;-5.3878,-3.8169,-.2139;-6.2945,-1.9253,.1882;-7.2725,-2.3513,.4161;-6.1357,-.4987,.2602;-7.1941,.354,.6143;-8.1713,-.0819,.8441;-7.0128,1.7359,.6719;-7.8481,2.385,.948;-5.7687,2.2978,.3772;-5.6321,3.3848,.4193;-4.6814,1.4838,.0237;-3.3888,2.0281,-.2964;-3.2581,3.1126,-.2752;-2.3439,1.2232,-.6373;-1.3862,1.68,-.8828;-2.4737,-.2115,-.6874;-3.7573,-.7788,-.3987;-4.8552,.0672,-.0407; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1490600.1.llarga3d.q/Gau-1849.inp" -scrdir="/sgetmp/1490600.1.llarga3d.q/" nproc=32 mem=150Gb # b3lyp/gen pseudo=read gfinput EmpiricalDispersion=GD3BJ IRC=(CalcFC, 1/6=50,7=1,10=4,18=10,22=2,26=3,38=1,42=100,44=3,101=5,102=1,103=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=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 1/6=50,7=1,10=4,18=10,22=2,26=3,42=100,44=3,101=5,102=1,103=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,82=7,124=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 1/6=50,7=1,18=10,22=2,26=3,42=100,44=3,101=5,102=1,103=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 Ru2b IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 50 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 C29H23Cl2N3Ru Framework group C1[X(C29H23Cl2N3Ru)] Deg. of freedom 168 Full point group C1 NOp 1 (5D, 7F) 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 58 58 58 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 0 0 0 562.3063999999998 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;37;39;40;42;44;45;47;49;51;52;54;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;36;38;41;43;46;48;50;53;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7781,.2342,-.6254;3.3552,1.7156,-2.4282;3.3403,-1.7276,-1.956;3.2567,-.9039,.9916;.9021,-.5707,-.045;2.0296,1.8841,.395;4.4175,-.7945,1.6651;5.0704,.015,1.3477;4.7628,-1.6727,2.6899;5.7154,-1.5471,3.2042;3.8748,-2.6949,3.0401;4.1179,-3.3938,3.8407;2.6712,-2.803,2.3405;1.9531,-3.5887,2.5766;2.3956,-1.9049,1.3152;1.1702,-1.953,.4472;1.4112,-2.5624,-.4402;.3011,-2.3771,.9722;.3834,.2589,1.081;-.7077,.1691,1.1659;.807,-.1495,2.0087;.8185,1.6894,.9806;.0792,2.7414,1.5083;-.9014,2.545,1.9423;.6055,4.0377,1.467;.0418,4.8797,1.8756;1.8559,4.2294,.8804;2.3076,5.2169,.8163;2.5317,3.1357,.3474;3.486,3.237,-.1723;.0056,-.5591,-1.258;.5317,-1.1697,-2.0066;.017,.4672,-1.6339;-1.3929,-1.0739,-1.0128;-1.627,-2.4549,-1.0951;-.8054,-3.113,-1.3901;-2.8719,-3.0078,-.8272;-3.0224,-4.0878,-.9001;-3.9563,-2.1933,-.4604;-5.2513,-2.734,-.1582;-5.3878,-3.8169,-.2139;-6.2945,-1.9253,.1882;-7.2725,-2.3513,.4161;-6.1357,-.4987,.2602;-7.1941,.354,.6143;-8.1713,-.0819,.8441;-7.0128,1.7359,.6719;-7.8481,2.385,.948;-5.7687,2.2978,.3772;-5.6321,3.3848,.4193;-4.6814,1.4838,.0237;-3.3888,2.0281,-.2964;-3.2581,3.1126,-.2752;-2.3439,1.2232,-.6373;-1.3862,1.68,-.8828;-2.4737,-.2115,-.6873;-3.7573,-.7788,-.3987;-4.8552,.0672,-.0407; 0.1699488 0.0609660 0.0539428 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 0 562.3063999999998 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;37;39;40;42;44;45;47;49;51;52;54;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;36;38;41;43;46;48;50;53;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7126,.2244,-.541;2.5255,1.6236,-2.485;3.3954,-1.7062,-1.8583;3.186,-.9515,1.0956;.8376,-.5474,-.008;1.9776,1.8715,.4798;4.3243,-.8891,1.8087;5.0179,-.0935,1.5287;4.6116,-1.7878,2.8325;5.5531,-1.7006,3.3768;3.6841,-2.7853,3.1383;3.8784,-3.5041,3.9369;2.5001,-2.8484,2.3988;1.7482,-3.6135,2.6012;2.2857,-1.928,1.3777;1.0867,-1.9398,.4724;1.3359,-2.5406,-.4146;.1987,-2.3603,.9699;.3031,.2706,1.1279;-.7898,.1858,1.1929;.715,-.1543,2.0552;.7546,1.699,1.0419;.011,2.7656,1.5361;-.9808,2.5819,1.9524;.547,4.0559,1.4758;-.0153,4.9093,1.8601;1.8063,4.2281,.9014;2.2629,5.2154,.8177;2.4839,3.1182,.4023;3.4481,3.2097,-.0981;-.052,-.519,-1.2312;.4814,-1.1147,-1.9823;-.0322,.5132,-1.5936;-1.4489,-1.0414,-1.0034;-1.6783,-2.4218,-1.1061;-.8544,-3.0706,-1.4109;-2.9238,-2.9819,-.8428;-3.0695,-4.061,-.933;-4.0069,-2.1719,-.4636;-5.3012,-2.7209,-.1637;-5.4317,-3.8036,-.2326;-6.3432,-1.9198,.197;-7.3215,-2.3511,.4233;-6.1884,-.4934,.2859;-7.2504,.3516,.6533;-8.2238,-.0895,.8813;-7.0729,1.7337,.7253;-7.9109,2.374,1.0102;-5.8335,2.3032,.4326;-5.6995,3.3865,.4848;-4.7427,1.4971,.0632;-3.4549,2.0459,-.2565;-3.3281,3.1311,-.2252;-2.4055,1.2486,-.6077;-1.4524,1.7134,-.8565;-2.5313,-.1863,-.6701;-3.8151,-.7575,-.3833;-4.9125,.0805,-.0123; 0.1683720 0.0620600 0.0549676 23 -2297.69736033 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 171 vectors produced by pass 0 Test12= 6.89D-14 1.00D-09 XBig12= 1.76D-01 1.80D-01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.89D-14 1.00D-09 XBig12= 4.01D-02 5.00D-02. 171 vectors produced by pass 2 Test12= 6.89D-14 1.00D-09 XBig12= 9.09D-04 6.20D-03. 171 vectors produced by pass 3 Test12= 6.89D-14 1.00D-09 XBig12= 7.80D-06 5.04D-04. 171 vectors produced by pass 4 Test12= 6.89D-14 1.00D-09 XBig12= 3.36D-08 2.31D-05. 171 vectors produced by pass 5 Test12= 6.89D-14 1.00D-09 XBig12= 7.14D-11 8.04D-07. 56 vectors produced by pass 6 Test12= 6.89D-14 1.00D-09 XBig12= 1.07D-13 2.82D-08. 1 vectors produced by pass 7 Test12= 6.89D-14 1.00D-09 XBig12= 1.52D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 1083 with 177 vectors. End of Minotr F.D. properties file 721 does not exist. 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 44 17 17 7 7 7 6 1 6 1 6 1 6 1 6 6 1 1 6 1 1 6 6 1 6 1 6 1 6 1 6 1 1 6 6 1 6 1 6 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 6 -0.002414134 0.001010649 -0.000126997 -0.001996955 -0.002194909 0.002686962 0.000232230 0.000439329 0.000360328 0.000050646 -0.000485625 0.000028760 0.001636013 0.000159440 -0.002089488 -0.000382592 -0.000653369 0.000286707 -0.002199371 -0.003768962 0.001782606 0.001957451 0.002171277 -0.000734352 -0.001897973 0.000163398 -0.000606563 0.000730000 -0.000066562 0.000227163 0.001584090 0.002415304 -0.001181526 0.000113453 -0.000732867 0.000722221 0.000537155 0.000009936 -0.000217918 -0.000826282 -0.000453712 0.000018765 -0.001063748 0.001260059 -0.000873735 0.002670884 0.000293334 -0.002084990 -0.000679777 0.000821907 0.001489314 -0.000402294 -0.000271916 0.000366359 -0.001118200 -0.000672515 -0.000371613 -0.000423300 -0.000044505 0.000057222 0.000606314 -0.000339534 0.000806106 0.003016126 0.001504159 -0.000900274 -0.000098273 0.001967834 0.000444766 -0.000687539 -0.000343763 0.000215587 -0.000671700 -0.000474809 -0.000264860 0.000232994 -0.000427701 0.000069177 -0.001642576 -0.001354590 0.000706563 0.000931613 0.002095639 -0.000106201 0.001920259 -0.002301491 -0.001942000 -0.000760067 0.000115310 0.000585363 0.001192169 -0.002601845 0.000332504 -0.000724470 0.000843919 0.001230666 0.000029753 0.001522846 -0.000292941 -0.000817968 0.000776851 -0.000173941 0.002659513 -0.000030523 -0.000850019 -0.000336503 0.000690597 0.000128033 -0.002835119 -0.001560997 0.001024205 0.000508820 0.000042145 -0.000215766 0.002395455 0.001193176 -0.000837777 -0.002357730 0.000242431 0.000430443 0.000313032 0.000079053 0.000006039 0.002498962 -0.000118120 -0.000593477 -0.001234809 -0.000500220 0.000241211 0.002187992 -0.000454051 -0.000635840 -0.002151610 0.000297178 0.000540249 0.000900419 0.000454714 -0.000175372 0.000644884 0.001126706 -0.000054921 0.000348261 -0.000645926 -0.000242426 -0.002178519 0.002465792 0.001147743 -0.000116961 -0.002425336 -0.000146821 0.002639387 0.000566383 -0.001422143 -0.002128824 -0.000944714 0.000319208 -0.000093868 0.000270080 0.000204386 0.001062733 -0.000489885 -0.000045570 -0.000074817 0.000231103 -0.000073416 0.001781404 -0.001509740 -0.000772605 -0.003023007 0.001162302 0.001086699 -0.000043028 -0.000524668 0.000488196 0.003768962 0.001237819 12 -2297.69745926 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69764283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69765841 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69766444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.69766750 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.69766918 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.69767013 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69767070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69767106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69767128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69767143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69767152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69767159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69767164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69767167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69767170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69778730 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.69778430 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69790147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69790158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69790159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69802652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69802656 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69802656 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69815821 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69815826 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69815826 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69829567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69829572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69829572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69843790 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69843795 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69843795 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69858383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69858387 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69858388 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69873230 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69873235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69873235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69888212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69888217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69888217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69903208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69903212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69903213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69903213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69918098 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69918103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69918104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69918104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69932761 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69932765 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69932766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69932766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69947052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69947057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69947057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69947057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69947057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69960812 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69960817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69960817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69960817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69960817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69973861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69973866 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69973867 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69973867 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69973867 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69973868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69973868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69986019 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69986024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69986024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69986024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69986025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69986025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69986025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69986025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69997092 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.69997099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.69997100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69997100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69997101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.70006893 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.70006899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.70006901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.70015191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.70015199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.70015200 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2297.70015198 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015198 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015194 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015190 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015190 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015185 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015181 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015174 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015166 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.70015142 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015087 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015089 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015086 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.70015057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -10.26129 -10.26017 -10.25548 -10.25319 -10.24795 -10.24389 -10.23694 -10.23228 -10.22963 -10.22823 -10.22541 -10.22508 -10.22078 -10.21948 -10.21699 -10.21645 -10.21618 -10.21530 -10.21511 -10.21487 -10.21244 -10.21055 -10.21023 -10.20973 -10.20951 -10.20939 -10.20905 -10.20896 -10.20866 -9.36716 -9.35399 -7.13197 -7.12985 -7.12782 -7.11952 -7.11561 -7.11507 -2.99404 -1.84421 -1.83098 -1.82279 -0.99381 -0.97667 -0.95681 -0.90367 -0.86382 -0.84262 -0.82773 -0.82408 -0.81580 -0.81449 -0.79987 -0.78187 -0.75976 -0.74770 -0.73692 -0.73286 -0.71251 -0.71132 -0.69815 -0.67076 -0.66293 -0.65867 -0.64468 -0.63966 -0.63641 -0.63416 -0.62410 -0.60150 -0.56104 -0.55944 -0.54978 -0.53939 -0.53765 -0.53048 -0.52746 -0.52177 -0.50992 -0.50534 -0.50193 -0.49467 -0.48203 -0.48041 -0.47200 -0.46043 -0.45839 -0.45590 -0.45167 -0.45106 -0.44616 -0.44129 -0.44080 -0.43605 -0.42919 -0.42145 -0.41661 -0.41555 -0.41299 -0.40631 -0.39984 -0.39344 -0.38938 -0.38832 -0.38088 -0.37726 -0.36508 -0.36322 -0.35660 -0.35395 -0.34417 -0.33709 -0.33068 -0.32311 -0.31806 -0.29544 -0.29357 -0.28777 -0.28624 -0.27729 -0.27111 -0.26211 -0.25354 -0.25165 -0.23977 -0.22165 -0.22046 -0.19126 -0.18292 -0.17925 -0.08378 -0.07186 -0.05747 -0.05141 -0.04620 -0.04344 -0.04073 -0.03061 -0.00926 0.00201 0.02752 0.03310 0.04232 0.04808 0.05246 0.05524 0.05864 0.06531 0.07025 0.07222 0.07682 0.08159 0.08306 0.08961 0.09328 0.09486 0.09893 0.10318 0.10559 0.11016 0.11224 0.11782 0.12076 0.12757 0.13191 0.14207 0.14370 0.14837 0.15043 0.15425 0.15720 0.16153 0.16459 0.16773 0.16967 0.17699 0.18403 0.18713 0.19272 0.19803 0.20389 0.21716 0.21866 0.22063 0.22307 0.23005 0.23534 0.23641 0.24022 0.24581 0.25537 0.25629 0.25951 0.26303 0.26362 0.26894 0.27351 0.27549 0.27806 0.28112 0.28559 0.28774 0.29372 0.29781 0.30384 0.30836 0.31477 0.31843 0.31996 0.32474 0.32967 0.33152 0.33656 0.33964 0.34705 0.35703 0.35849 0.36203 0.36879 0.37123 0.37821 0.38260 0.38764 0.38878 0.39281 0.39673 0.40075 0.40722 0.41202 0.41410 0.42050 0.42285 0.42515 0.42706 0.43249 0.43549 0.43855 0.44117 0.44470 0.44892 0.45238 0.45679 0.45981 0.46095 0.46271 0.46832 0.47113 0.47323 0.47820 0.47932 0.48159 0.48745 0.49086 0.49441 0.50131 0.50380 0.50853 0.52314 0.52479 0.52961 0.53142 0.53852 0.54048 0.54527 0.55062 0.55701 0.56365 0.56625 0.56752 0.57602 0.58080 0.58229 0.58815 0.59425 0.60195 0.60553 0.60819 0.61125 0.61642 0.62447 0.62513 0.63198 0.63318 0.63516 0.63929 0.64395 0.64730 0.64904 0.65490 0.65687 0.66059 0.66489 0.66836 0.67130 0.67376 0.67528 0.67683 0.68126 0.68852 0.69081 0.69490 0.69644 0.70170 0.70613 0.70881 0.71018 0.71911 0.72397 0.72584 0.72730 0.73016 0.73611 0.73916 0.74181 0.74302 0.74509 0.74846 0.74987 0.75358 0.76711 0.77690 0.78098 0.78193 0.78844 0.79605 0.79861 0.80416 0.80654 0.81094 0.81756 0.82318 0.82707 0.83671 0.84048 0.85229 0.86344 0.86671 0.87422 0.87933 0.88582 0.89278 0.89599 0.92424 0.92807 0.93237 0.94826 0.95882 0.96325 0.98096 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1.81251 1.82220 1.82502 1.83092 1.84136 1.85252 1.86316 1.87191 1.87994 1.88943 1.89798 1.90338 1.90481 1.91398 1.91918 1.92177 1.92475 1.93212 1.93454 1.93964 1.94343 1.95067 1.95244 1.95641 1.95911 1.96484 1.97066 1.97595 1.98079 1.98938 1.99056 1.99821 2.00803 2.00876 2.02005 2.02756 2.02804 2.03681 2.04920 2.05376 2.05724 2.06127 2.07904 2.07923 2.08263 2.08552 2.09180 2.09399 2.10062 2.10490 2.10863 2.11817 2.12494 2.12996 2.13353 2.14849 2.15728 2.16367 2.17797 2.18113 2.18627 2.19700 2.20103 2.20618 2.21014 2.21919 2.23108 2.24256 2.24825 2.25461 2.26893 2.27344 2.28413 2.28876 2.29447 2.30103 2.30559 2.31401 2.32264 2.33462 2.33705 2.35919 2.36107 2.36635 2.36722 2.38073 2.39061 2.39896 2.40804 2.40995 2.41826 2.42560 2.43799 2.45056 2.45460 2.47317 2.47855 2.48440 2.49442 2.50664 2.51182 2.54035 2.54895 2.56775 2.57827 2.58120 2.58508 2.59460 2.59852 2.60703 2.61189 2.62435 2.62900 2.63915 2.65787 2.66555 2.66888 2.68392 2.69189 2.69551 2.70064 2.70891 2.71810 2.72091 2.72702 2.74402 2.75237 2.75503 2.76226 2.76616 2.77659 2.78676 2.78963 2.80452 2.82771 2.86926 2.87683 2.88138 2.89354 2.90407 2.91978 2.93615 2.95970 2.96341 2.96873 2.97383 2.98770 2.99855 3.01240 3.01470 3.01985 3.03796 3.06678 3.07034 3.07595 3.10068 3.10354 3.12592 3.14672 3.18082 3.19978 3.30886 3.32199 3.36125 3.47066 3.56382 3.59850 3.60299 3.63814 45.22404 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 Ru Cl Cl N N N C H C H C H C H C C H H C H H C C H C H C H C H C H H C C H C H C C H C H C C H C H C H C C H C H C C C 0.450689 -0.579651 -0.618952 -0.183883 -0.480371 -0.202558 0.143668 0.052631 0.006137 0.005127 0.069064 0.004733 0.008591 -0.012201 -0.034161 0.290737 0.105321 0.016627 0.262450 0.031488 0.056391 -0.020016 -0.000490 -0.011334 0.062748 0.002453 0.009501 0.003490 0.136274 0.080840 0.217091 0.097767 0.076590 -0.113889 0.001008 -0.012656 -0.041295 -0.026570 0.074175 -0.011026 -0.025928 -0.008066 -0.026150 0.064152 -0.037348 -0.025157 0.041943 -0.012111 -0.041478 -0.025329 0.066076 -0.012705 -0.026672 -0.059585 -0.014948 0.089422 0.067008 0.070340 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 13 15 16 19 22 23 25 27 29 31 34 35 37 39 40 42 44 45 47 49 51 52 54 56 57 58 Ru Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.450689 -0.579651 -0.618952 -0.183883 -0.480371 -0.202558 0.196299 0.011264 0.073797 -0.003610 -0.034161 0.412684 0.350328 -0.020016 -0.011824 0.065201 0.012992 0.217113 0.391448 -0.113889 -0.011648 -0.067866 0.074175 -0.036954 -0.034216 0.064152 -0.062504 0.029832 -0.066807 0.066076 -0.039377 -0.074533 0.089422 0.067008 0.070340 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 862.708 -97.790 906.945 -111.744 9.545 523.499 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6168 0.2904 11.8912 14.1245 -228.9450 -206.4047 -246.5769 1.0763 37.0275 -1.3583 -1.6362 20.9042 -19.2680 1.0763 37.0275 -1.3583 -5.5159 54.1465 35.6451 11.7219 4.8118 185.2252 46.0590 -25.6670 55.7218 -33.7205 -16922.4563 -5077.7928 -2754.7998 94.6592 249.7045 181.2168 61.2853 130.9853 -69.7313 -3790.5463 -3734.2141 -1382.1713 -79.5048 122.7751 -121.5263