13-May-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:2.8242,-.3236,.5324;2.2314,-1.5395,2.4977;5.0216,-1.2523,.3763;3.5078,1.5644,-.5405;.9112,.6826,.2545;1.8749,-1.7218,-.4145;4.6958,1.7653,-1.0981;5.462,1.0015,-.872;4.9001,2.88,-1.9533;5.8783,3.0524,-2.4004;3.8001,3.715,-2.2354;3.9139,4.5705,-2.9341;2.559,3.4724,-1.6469;1.6914,4.1139,-1.8688;2.4411,2.3793,-.758;1.1877,2.1182,.0546;1.3568,2.5631,1.0454;.3272,2.6453,-.4028;.4492,.0906,-1.0382;-.6122,.318,-1.2415;1.0543,.5466,-1.8281;.701,-1.3804,-1.0411;-.1044,-2.335,-1.6473;-1.0292,-2.022,-2.1256;.2747,-3.6829,-1.6087;-.3418,-4.4499,-2.0874;1.4573,-4.0205,-.9514;1.7859,-5.0617,-.8709;2.2311,-3.0269,-.3419;3.1447,-3.2364,.2041;-.063,.4542,1.3793;.3976,.9035,2.2668;-.0447,-.6236,1.5697;-1.456,.9942,1.1571;-1.7104,2.3508,1.4228;-.9065,2.9617,1.8283;-2.9482,2.9401,1.1889;-3.1008,3.9999,1.4067;-4.0149,2.1737,.6873;-5.2998,2.7459,.4113;-5.4349,3.8137,.6005;-6.3279,1.9935,-.073;-7.2992,2.4494,-.2802;-6.1576,.5863,-.3182;-7.2063,-.2096,-.8116;-8.1723,.2468,-1.0102;-7.0254,-1.5756,-1.0213;-7.8531,-2.1878,-1.403;-5.7862,-2.1778,-.7526;-5.6499,-3.2492,-.9191;-4.7184,-1.4106,-.2612;-3.4331,-1.9952,.0316;-3.3048,-3.0712,-.1009;-2.3954,-1.2437,.4983;-1.4535,-1.7266,.729;-2.5292,.1763,.7068;-3.8058,.7785,.4491;-4.8907,-.0102,-.0463; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1549266.1.llarga3d.q/Gau-55719.inp" -scrdir="/sgetmp/1549266.1.llarga3d.q/" nproc=12 mem=80Gb # b3lyp/gen pseudo=read gfinput EmpiricalDispersion=GD3BJ IRC=(CalcFC, 1/6=70,7=1,10=4,18=10,22=9,26=3,38=1,42=100,44=3,172=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=70,7=1,10=4,18=10,22=9,26=3,42=100,44=3/23(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=70,7=1,18=10,22=9,26=3,42=100,44=3/23(-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 IRC_TS2_INT3 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 = Downhill 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 = 70 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:2.8242,-.3236,.5324;2.2314,-1.5395,2.4977;5.0216,-1.2523,.3763;3.5078,1.5644,-.5405;.9112,.6826,.2545;1.8749,-1.7218,-.4145;4.6958,1.7653,-1.0981;5.462,1.0015,-.872;4.9001,2.8799,-1.9533;5.8783,3.0524,-2.4004;3.8001,3.715,-2.2354;3.9139,4.5705,-2.9341;2.559,3.4724,-1.6469;1.6914,4.1139,-1.8688;2.441,2.3793,-.758;1.1877,2.1182,.0546;1.3568,2.5631,1.0453;.3272,2.6453,-.4028;.4492,.0906,-1.0382;-.6122,.3179,-1.2415;1.0543,.5466,-1.8281;.701,-1.3805,-1.0411;-.1044,-2.335,-1.6472;-1.0292,-2.022,-2.1256;.2747,-3.6829,-1.6088;-.3418,-4.4499,-2.0874;1.4573,-4.0205,-.9514;1.7859,-5.0617,-.8709;2.2311,-3.0269,-.3419;3.1447,-3.2364,.2041;-.063,.4542,1.3793;.3976,.9035,2.2668;-.0447,-.6236,1.5697;-1.456,.9942,1.1571;-1.7104,2.3508,1.4228;-.9065,2.9617,1.8283;-2.9482,2.9401,1.1889;-3.1008,3.9999,1.4067;-4.015,2.1737,.6873;-5.2998,2.7459,.4114;-5.4349,3.8137,.6005;-6.3279,1.9935,-.073;-7.2992,2.4494,-.2802;-6.1576,.5863,-.3182;-7.2063,-.2096,-.8117;-8.1723,.2468,-1.0102;-7.0254,-1.5756,-1.0213;-7.8531,-2.1878,-1.403;-5.7862,-2.1777,-.7526;-5.6499,-3.2492,-.9191;-4.7184,-1.4106,-.2612;-3.4331,-1.9952,.0316;-3.3048,-3.0712,-.1009;-2.3954,-1.2437,.4983;-1.4535,-1.7266,.729;-2.5292,.1763,.7068;-3.8058,.7785,.4491;-4.8907,-.0102,-.0463; 0.1791233 0.0600681 0.0513613 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:2.8273,-.2708,.5624;2.2322,-1.5744,2.4788;5.049,-1.1831,.5039;3.3188,1.289,-.7374;.8712,.6947,.2738;1.9394,-1.638,-.5437;4.5013,1.4515,-1.3671;5.1889,.6071,-1.2771;4.823,2.6252,-2.0455;5.801,2.7155,-2.5212;3.8844,3.6553,-2.1155;4.102,4.5787,-2.6566;2.6569,3.482,-1.4701;1.8943,4.2648,-1.4866;2.4162,2.3047,-.768;1.1828,2.123,.0813;1.3812,2.5502,1.0778;.3326,2.6799,-.3492;.3885,.1163,-1.0149;-.6875,.2919,-1.1595;.9186,.6375,-1.8261;.732,-1.338,-1.0883;-.0838,-2.3178,-1.6409;-1.0537,-2.0351,-2.0513;.3393,-3.6502,-1.6239;-.2908,-4.4381,-2.041;1.5734,-3.9491,-1.0455;1.9418,-4.9744,-.99;2.3521,-2.9268,-.5114;3.3164,-3.0975,-.0341;-.0826,.4617,1.4077;.3828,.923,2.2881;-.0638,-.6132,1.6097;-1.4748,1.0043,1.1922;-1.7218,2.3632,1.4396;-.9199,2.9791,1.8528;-2.9597,2.9466,1.1917;-3.1173,4.0082,1.3968;-4.0213,2.1807,.6835;-5.3083,2.7548,.4008;-5.4492,3.823,.583;-6.3318,1.994,-.0801;-7.3052,2.4436,-.2909;-6.1636,.5865,-.3182;-7.2071,-.2175,-.8095;-8.1758,.2423,-1.0204;-7.0175,-1.5829,-1.0245;-7.8412,-2.1915,-1.4048;-5.7847,-2.1767,-.7534;-5.6418,-3.2477,-.917;-4.7122,-1.4118,-.2622;-3.4337,-1.9878,.0444;-3.2982,-3.0631,-.0978;-2.4028,-1.23,.5167;-1.4575,-1.7156,.7514;-2.5389,.1892,.7252;-3.8157,.7845,.4553;-4.894,-.0119,-.0416; 0.1832044 0.0599681 0.0518078 24 -2297.67810874 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. 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= 1.80D-01 1.44D-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= 6.27D-02 4.19D-02. 171 vectors produced by pass 2 Test12= 6.89D-14 1.00D-09 XBig12= 1.28D-03 5.46D-03. 171 vectors produced by pass 3 Test12= 6.89D-14 1.00D-09 XBig12= 1.32D-05 6.25D-04. 171 vectors produced by pass 4 Test12= 6.89D-14 1.00D-09 XBig12= 6.17D-08 2.35D-05. 171 vectors produced by pass 5 Test12= 6.89D-14 1.00D-09 XBig12= 1.08D-10 7.72D-07. 52 vectors produced by pass 6 Test12= 6.89D-14 1.00D-09 XBig12= 1.32D-13 2.81D-08. 2 vectors produced by pass 7 Test12= 6.89D-14 1.00D-09 XBig12= 1.83D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 1080 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 0.009102271 0.012646549 0.012171085 0.000386282 0.000106049 -0.002129685 0.001427718 0.000291297 0.002037447 -0.027375211 -0.017978968 0.002718845 -0.003342611 0.002881576 -0.001575528 -0.007608588 -0.000441552 -0.011391368 0.006662291 0.015798642 -0.014693885 -0.004053356 0.004997947 -0.001477592 -0.012521823 -0.007482785 0.008353923 0.000754581 0.000621213 -0.000684603 0.014382934 0.003563011 -0.006970423 -0.000166801 -0.008866275 0.007136582 -0.006927261 -0.010708607 0.011415972 0.005014719 -0.004200702 0.002258075 0.011996036 0.009545175 -0.009192412 0.003029919 0.002441424 -0.003742213 -0.000775605 0.000214048 0.001842556 0.002330017 -0.001682845 0.001406702 -0.005898341 -0.002169805 0.004732672 0.001976253 0.000794701 0.000483434 0.002259931 0.002432079 -0.003442903 0.008941266 -0.004951051 0.001776107 0.001881654 -0.000756871 0.002036566 -0.002099611 0.000681427 -0.001012827 0.000268954 0.000592419 -0.002189895 0.000716952 0.001367319 0.001174513 0.003502153 0.000806429 0.004879979 -0.000449949 0.002398200 -0.000653872 -0.006749668 -0.002107520 -0.005672783 0.002737098 -0.000351297 0.000825608 0.000391462 -0.002667468 -0.002078462 0.000064115 0.000717195 0.000309827 -0.000877722 0.000739158 0.000441907 -0.002814491 0.000196307 0.002010779 -0.000318220 -0.001470148 -0.002425502 0.001975914 0.001773535 0.001304258 -0.000422857 -0.002285147 0.000659228 -0.000259380 -0.000082156 -0.000214302 0.003823096 -0.001191252 -0.000474885 -0.001964062 0.002473352 0.000017903 -0.000392116 0.000115950 -0.000034677 0.001539868 -0.000974281 -0.000010184 -0.000000906 -0.000389014 -0.000022635 -0.002992239 0.004052912 -0.000528163 0.002904949 -0.003860192 0.001978763 -0.003280260 0.002355087 -0.001109530 0.003350363 -0.005689051 -0.001291153 0.002527545 0.002334846 0.001381254 -0.007720239 0.003928733 -0.000736289 0.000433346 0.000270276 0.000288981 0.006462350 -0.004399678 -0.001757715 -0.002740841 0.002276234 0.001833416 -0.000216046 -0.000736207 -0.000806391 -0.004280367 0.002732240 -0.000925482 0.002678904 -0.001704367 0.000490019 0.002825523 0.002541325 -0.000508344 -0.001189962 0.000545890 0.000231800 0.001090071 -0.002085304 0.001555501 0.027375211 0.005035146 14 -2297.68133775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.68124441 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2297.68273145 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.68271573 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2297.68390194 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.68389923 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.68498068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.68497998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.68599505 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.68599480 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.68695364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.68695352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.68785861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.68785854 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.68871006 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.68871002 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.68950788 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.68950784 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69025249 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69025245 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69094524 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69094520 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69158839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69158836 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69218499 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69218496 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69273857 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69273855 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69325288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69325288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69373157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69373158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69417796 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69417799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69459493 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69459497 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69498490 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69498495 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69534987 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69534991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69534992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69569147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69569151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69601108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69601113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69601113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69630999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69631003 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69658931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69658935 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69658935 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69658936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69658936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69658936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69685023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69685025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69685025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69709382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709379 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709379 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709374 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709374 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709372 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709371 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709370 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709369 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709366 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709357 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709350 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709349 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709346 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709344 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709334 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69709330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709328 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709324 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709321 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709317 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709315 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709310 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709308 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709300 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709295 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709293 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709287 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709284 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709279 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709271 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709268 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69709262 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -10.27764 -10.26176 -10.25940 -10.25128 -10.24809 -10.24764 -10.24036 -10.23504 -10.23160 -10.23122 -10.21817 -10.21572 -10.21536 -10.21509 -10.21480 -10.21442 -10.21274 -10.21246 -10.21191 -10.20977 -10.20946 -10.20899 -10.20861 -10.20772 -10.20754 -10.20747 -10.20672 -10.20565 -10.20464 -9.36746 -9.36079 -7.13354 -7.12885 -7.12820 -7.12622 -7.12239 -7.12195 -2.98636 -1.83848 -1.82218 -1.81726 -0.98943 -0.97376 -0.95269 -0.90128 -0.86125 -0.83978 -0.83093 -0.81688 -0.81309 -0.81070 -0.79520 -0.77973 -0.75720 -0.74437 -0.73632 -0.72905 -0.71392 -0.70833 -0.70482 -0.66713 -0.66568 -0.65079 -0.64246 -0.63682 -0.63417 -0.63089 -0.62090 -0.59953 -0.55918 -0.55480 -0.54554 -0.53847 -0.53430 -0.52723 -0.52491 -0.52026 -0.50709 -0.50611 -0.50038 -0.49265 -0.47855 -0.47706 -0.46730 -0.45792 -0.45717 -0.45239 -0.45013 -0.44787 -0.44234 -0.44020 -0.43482 -0.43383 -0.42795 -0.42127 -0.41418 -0.41300 -0.41170 -0.40670 -0.40012 -0.39541 -0.38734 -0.38027 -0.37841 -0.37434 -0.36086 -0.35716 -0.35178 -0.34300 -0.34130 -0.33382 -0.32728 -0.32177 -0.31572 -0.29720 -0.29276 -0.28707 -0.27972 -0.27503 -0.27226 -0.26781 -0.25598 -0.25153 -0.24358 -0.22819 -0.21824 -0.18681 -0.17962 -0.16599 -0.08365 -0.08072 -0.06010 -0.05099 -0.04911 -0.03463 -0.02980 -0.02723 -0.01011 -0.00506 0.02366 0.03166 0.04181 0.04616 0.05097 0.05514 0.06152 0.06323 0.07029 0.07470 0.07885 0.08237 0.08632 0.08812 0.09270 0.09524 0.09686 0.10718 0.10798 0.11204 0.11317 0.11531 0.12289 0.12818 0.13475 0.13924 0.14464 0.14729 0.14957 0.15094 0.15423 0.16112 0.16588 0.16886 0.17629 0.18056 0.18349 0.19003 0.20060 0.20322 0.21015 0.21305 0.21944 0.22287 0.22537 0.22808 0.23416 0.23533 0.23898 0.24012 0.24848 0.25269 0.26031 0.26197 0.26310 0.26712 0.27059 0.27341 0.28005 0.28226 0.28507 0.29142 0.29160 0.29965 0.30384 0.30538 0.31411 0.31634 0.32007 0.32463 0.32861 0.33165 0.33964 0.34222 0.34614 0.34840 0.35417 0.36056 0.36365 0.36482 0.37183 0.37844 0.38066 0.38408 0.39083 0.39458 0.40420 0.40700 0.40845 0.41539 0.42116 0.42341 0.42602 0.43155 0.43308 0.43599 0.44260 0.44712 0.44946 0.45160 0.45313 0.45782 0.45953 0.46444 0.46521 0.47129 0.47364 0.47683 0.47815 0.48264 0.48652 0.49199 0.49786 0.50296 0.50759 0.51234 0.51747 0.52147 0.52576 0.53078 0.53495 0.53567 0.54196 0.54371 0.54745 0.55273 0.55968 0.56125 0.56413 0.57774 0.58101 0.58587 0.58805 0.59012 0.59636 0.59880 0.60375 0.61082 0.61295 0.62144 0.62679 0.63037 0.63463 0.63637 0.64056 0.64272 0.64868 0.65082 0.65353 0.65670 0.65937 0.66553 0.66787 0.66870 0.67103 0.67435 0.68029 0.68205 0.68677 0.69131 0.69220 0.69473 0.69782 0.70329 0.70863 0.71049 0.71337 0.71716 0.71992 0.72552 0.73159 0.73571 0.73608 0.74293 0.74379 0.74817 0.75266 0.75517 0.76214 0.76627 0.76982 0.78063 0.78133 0.78944 0.79483 0.80004 0.80508 0.81020 0.81364 0.81862 0.82724 0.83186 0.83591 0.84776 0.85427 0.86107 0.86559 0.86858 0.88359 0.88536 0.89502 0.90954 0.91721 0.92021 0.92648 0.94868 0.95783 0.96707 0.98169 0.98956 0.99845 1.00667 1.01616 1.02202 1.03533 1.04278 1.05616 1.06287 1.06483 1.06988 1.07657 1.08019 1.08340 1.09717 1.10141 1.10678 1.10846 1.11776 1.11979 1.12676 1.13541 1.14392 1.15691 1.16005 1.16135 1.16582 1.17143 1.18365 1.18874 1.19381 1.19578 1.20560 1.20664 1.21524 1.21627 1.21999 1.22074 1.22528 1.22906 1.23269 1.23622 1.24108 1.24329 1.24578 1.25657 1.26138 1.26907 1.27198 1.27705 1.28276 1.28750 1.29823 1.30479 1.31561 1.31781 1.31865 1.32558 1.32841 1.34128 1.34369 1.35409 1.35847 1.36157 1.36773 1.37752 1.38325 1.39570 1.41622 1.42239 1.44554 1.46126 1.47150 1.49183 1.50095 1.50394 1.52770 1.53142 1.54355 1.56775 1.57282 1.59745 1.60335 1.62103 1.62356 1.62877 1.63565 1.63795 1.64455 1.64807 1.65966 1.66380 1.67144 1.67423 1.67658 1.68101 1.68516 1.68942 1.69878 1.70067 1.70885 1.71073 1.71197 1.71583 1.71688 1.72481 1.73022 1.73239 1.73693 1.74075 1.74825 1.74934 1.75174 1.75249 1.75495 1.75880 1.76441 1.76580 1.76780 1.77448 1.77967 1.78728 1.79703 1.79994 1.80401 1.81064 1.81792 1.82199 1.83125 1.84118 1.84996 1.85672 1.87085 1.87841 1.88332 1.90003 1.90325 1.90475 1.90902 1.91680 1.92141 1.92611 1.92859 1.93314 1.93682 1.93951 1.94182 1.95347 1.95994 1.96488 1.97070 1.97471 1.97805 1.98630 1.99091 1.99574 1.99878 2.01039 2.01292 2.02141 2.02520 2.03148 2.03585 2.04911 2.05241 2.05845 2.06317 2.07081 2.07681 2.08271 2.08584 2.09025 2.09827 2.10482 2.10775 2.11280 2.11848 2.12279 2.12690 2.14184 2.15538 2.16123 2.16664 2.17324 2.18307 2.18668 2.19506 2.20249 2.20871 2.21153 2.21721 2.22216 2.22942 2.24917 2.25621 2.25656 2.27033 2.28110 2.28327 2.29193 2.29986 2.30867 2.31973 2.32137 2.32678 2.33669 2.34306 2.35562 2.36612 2.37133 2.37724 2.38145 2.38487 2.39854 2.40158 2.40701 2.42257 2.42999 2.43509 2.44873 2.46443 2.47997 2.48899 2.49957 2.50847 2.51424 2.53467 2.54334 2.55834 2.57011 2.57167 2.58245 2.58414 2.59058 2.59897 2.61221 2.61805 2.63293 2.65123 2.65430 2.65870 2.66335 2.67234 2.68351 2.68600 2.70335 2.70765 2.71804 2.72239 2.72912 2.74295 2.75582 2.76369 2.76496 2.76645 2.77288 2.78127 2.79736 2.79928 2.82483 2.84322 2.87275 2.88077 2.89644 2.90586 2.91954 2.93310 2.95938 2.96413 2.96853 2.97243 2.99092 2.99499 3.00160 3.02258 3.02340 3.03981 3.05533 3.06592 3.08740 3.09137 3.10477 3.13342 3.14091 3.18458 3.19405 3.29748 3.32371 3.36753 3.46926 3.56792 3.57238 3.60434 3.63871 45.20603 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 0.533180 -0.600696 -0.617443 -0.210936 -0.470912 -0.215050 0.113632 0.113873 0.001747 0.013932 0.067018 0.020257 -0.003580 0.000919 -0.042614 0.277873 0.054402 0.015373 0.269547 0.024290 0.046536 -0.029290 0.011549 -0.015986 0.052630 -0.002647 0.011636 0.005434 0.150127 0.108023 0.209130 0.057802 0.107498 -0.099253 0.000772 -0.034685 -0.043443 -0.030332 0.072715 -0.011726 -0.029103 -0.008979 -0.025893 0.060329 -0.033012 -0.029641 0.037588 -0.010647 -0.040681 -0.025889 0.063203 -0.017876 -0.026651 -0.050475 -0.003730 0.085263 0.067762 0.077135 -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 0.533180 -0.600696 -0.617443 -0.210936 -0.470912 -0.215050 0.227505 0.015679 0.087274 -0.002661 -0.042614 0.347648 0.340372 -0.029290 -0.004437 0.049983 0.017070 0.258150 0.374430 -0.099253 -0.033913 -0.073775 0.072715 -0.040829 -0.034872 0.060329 -0.062653 0.026942 -0.066570 0.063203 -0.044527 -0.054205 0.085263 0.067762 0.077135 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 911.549 80.405 856.352 147.997 67.863 500.915 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6633 7.2293 -7.8573 13.1426 -244.1561 -198.3179 -241.7798 29.6759 -17.3968 6.9927 -16.0715 29.7667 -13.6952 29.6759 -17.3968 6.9927 -106.8435 -13.8539 -9.5528 57.2564 134.0595 -119.0343 65.4868 36.2622 -46.3381 -29.3356 -18642.7636 -5303.4299 -2175.8846 589.6073 20.2925 42.5886 64.3421 1.9773 52.9918 -3851.4473 -3684.2575 -1270.0462 -13.8224 -112.2880 166.5373