Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RHF GenECP SP #P# HF/GENECP 5D 7F # NOSYMM # SCF=(VSHIFT=1000,NOSYM,NOVARACC,MAXCYCLE=180,CONVER=4) # SP 455.1744609999998 0 1 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.264,-1.5637,-3.6045;-.1277,-2.7833,-3.514;-.7916,-2.8144,-4.4125;-.635,-2.9674,-2.1336;-.249,-3.8376,-1.5775;-1.6938,-2.7247,-1.9449;.7326,-1.382,-2.1484;1.3134,-2.9463,-3.6041;1.8029,-3.7402,-3.0244;1.8223,-2.6107,-4.522;2.0676,-2.6155,-.64;.3121,.5158,-3.5229;.278,-.0495,-.2066;1.7015,1.1038,.265;1.2423,1.9285,.8576;-1.0144,2.4749,-.8783;-.2322,2.9971,-.2915;-.6513,2.4038,-1.9239;-2.3163,3.2907,-.8412;-2.635,3.4293,.2175;-2.1315,4.3063,-1.2493;-.0183,-1.0136,1.3804;.9626,-1.5156,1.5222;-1.2512,1.0569,-.3319;-1.5826,1.16,.7263;-3.4389,2.5933,-1.619;-3.1567,2.5394,-2.6942;-4.3758,3.1861,-1.5647;-2.3722,.3514,-1.1175;-2.0316,.2187,-2.1658;-2.5509,-.6642,-.7111;-3.6691,1.173,-1.0894;-4.4533,.6575,-1.6825;-4.0501,1.2277,-.0439;2.7874,.431,1.128;2.3596,.0189,2.0625;3.2093,-.4303,.5687;3.4604,2.6923,-.6558;3.9077,3.0916,-1.5896;3.0187,3.5641,-.1208;2.3447,1.6984,-1.0022;2.7678,.8607,-1.6028;1.5872,2.1735,-1.6516;-1.0658,-2.1287,1.2443;-2.0727,-1.6841,1.0802;-.8308,-2.7508,.3618;3.9032,1.4271,1.4797;3.4815,2.2391,2.1157;4.6748,.9171,2.0935;4.5327,2.0445,.2262;5.3112,2.7849,.5054;5.0471,1.2457,-.3539;-.3158,-.144,2.6147;-1.3102,.342,2.5007;.4236,.6756,2.7211;-.3361,-1.0074,3.8865;.6797,-1.4317,4.0518;-.5618,-.3741,4.7699;-1.3525,-2.1502,3.7681;-2.3782,-1.7186,3.7148;-1.327,-2.7864,4.6772;-1.096,-2.9935,2.5131;-1.8667,-3.7862,2.4137;-.1173,-3.5146,2.6103; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/jek003/7704528/Gau-31650.inp" -scrdir="/cluster/work/users/jek003/7704528/" MEM=171000MB NPROCSHARED=40 CHK=RuCl2triCyclohexylphosphene_Z #P # HF/GENECP 5D 7F # NOSYMM # SCF=(VSHIFT=1000,NOSYM,NOVARACC,MAXCYC 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=9,16=1,17=8,25=1,30=1/1,2,3 4/9=2/1 5/5=2,6=4,7=180,10=1000,38=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 1 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 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 1 12 1 12 1 1 102 12 1 1 35 35 31 12 1 12 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 101.9037000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 1 0 1 1 0 0 1 1 3 3 1 0 1 0 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 2 S 8 1.000 6.6650000000e+03 1.0000000000e+03 2.2800000000e+02 6.4710000000e+01 2.1060000000e+01 7.4950000000e+00 2.7970000000e+00 5.2150000000e-01 6.9200000000e-04 5.3290000000e-03 2.7077000000e-02 1.0171800000e-01 2.7474000000e-01 4.4856400000e-01 2.8507400000e-01 1.5204000000e-02 S 8 1.000 6.6650000000e+03 1.0000000000e+03 2.2800000000e+02 6.4710000000e+01 2.1060000000e+01 7.4950000000e+00 2.7970000000e+00 5.2150000000e-01 -1.4600000000e-04 -1.1540000000e-03 -5.7250000000e-03 -2.3312000000e-02 -6.3955000000e-02 -1.4998100000e-01 -1.2726200000e-01 5.4452900000e-01 S 1 1.000 1.5960000000e-01 1.0000000000e+00 P 3 1.000 9.4390000000e+00 2.0020000000e+00 5.4560000000e-01 3.8109000000e-02 2.0948000000e-01 5.0855700000e-01 P 1 1.000 1.5170000000e-01 1.0000000000e+00 D 1 1.000 5.5000000000e-01 1.0000000000e+00 3 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 4 S 8 1.000 6.6650000000e+03 1.0000000000e+03 2.2800000000e+02 6.4710000000e+01 2.1060000000e+01 7.4950000000e+00 2.7970000000e+00 5.2150000000e-01 6.9200000000e-04 5.3290000000e-03 2.7077000000e-02 1.0171800000e-01 2.7474000000e-01 4.4856400000e-01 2.8507400000e-01 1.5204000000e-02 S 8 1.000 6.6650000000e+03 1.0000000000e+03 2.2800000000e+02 6.4710000000e+01 2.1060000000e+01 7.4950000000e+00 2.7970000000e+00 5.2150000000e-01 -1.4600000000e-04 -1.1540000000e-03 -5.7250000000e-03 -2.3312000000e-02 -6.3955000000e-02 -1.4998100000e-01 -1.2726200000e-01 5.4452900000e-01 S 1 1.000 1.5960000000e-01 1.0000000000e+00 P 3 1.000 9.4390000000e+00 2.0020000000e+00 5.4560000000e-01 3.8109000000e-02 2.0948000000e-01 5.0855700000e-01 P 1 1.000 1.5170000000e-01 1.0000000000e+00 D 1 1.000 5.5000000000e-01 1.0000000000e+00 5 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 6 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 7 S 7 1.000 1.5937200000e+02 2.0901600000e+01 1.3074100000e+01 4.7147400000e+00 1.1361200000e+00 5.1546400000e-01 1.0676700000e-01 6.7300000000e-04 -3.7161000000e-02 1.6651700000e-01 -6.1595400000e-01 8.4283000000e-01 4.4776300000e-01 1.8445000000e-02 S 7 1.000 1.5937200000e+02 2.0901600000e+01 1.3074100000e+01 4.7147400000e+00 1.1361200000e+00 5.1546400000e-01 1.0676700000e-01 -1.6900000000e-04 9.3920000000e-03 -4.7713000000e-02 2.0111300000e-01 -3.7342100000e-01 -2.7385900000e-01 6.0938400000e-01 S 7 1.000 1.5937200000e+02 2.0901600000e+01 1.3074100000e+01 4.7147400000e+00 1.1361200000e+00 5.1546400000e-01 1.0676700000e-01 8.9500000000e-04 -3.9635000000e-02 1.4424300000e-01 -5.1928700000e-01 1.5854040000e+00 -9.0820300000e-01 -1.4720020000e+00 S 1 1.000 3.9218000000e-02 1.0000000000e+00 P 6 1.000 1.2873800000e+01 6.1475000000e+00 1.5652400000e+00 7.3619400000e-01 3.2631700000e-01 1.1240700000e-01 2.9968000000e-02 -1.8793000000e-01 4.9999000000e-01 4.9573200000e-01 1.4751500000e-01 6.0880000000e-03 P 6 1.000 1.2873800000e+01 6.1475000000e+00 1.5652400000e+00 7.3619400000e-01 3.2631700000e-01 1.1240700000e-01 -7.8010000000e-03 5.3656000000e-02 -1.7194000000e-01 -1.9917000000e-01 7.4411000000e-02 5.9713700000e-01 P 6 1.000 1.2873800000e+01 6.1475000000e+00 1.5652400000e+00 7.3619400000e-01 3.2631700000e-01 1.1240700000e-01 -1.3502000000e-02 9.3733000000e-02 -3.1591000000e-01 -3.6180000000e-01 4.0087700000e-01 7.5376600000e-01 P 1 1.000 3.9172000000e-02 1.0000000000e+00 D 5 1.000 6.2126500000e+00 2.7853900000e+00 1.2685100000e+00 5.5179000000e-01 2.2473100000e-01 -2.4597000000e-02 1.2733400000e-01 3.5708100000e-01 4.0820700000e-01 2.8124000000e-01 D 5 1.000 6.2126500000e+00 2.7853900000e+00 1.2685100000e+00 5.5179000000e-01 2.2473100000e-01 2.6116000000e-02 -1.4594000000e-01 -4.4252100000e-01 -1.6902000000e-01 5.0523700000e-01 D 1 1.000 8.2411000000e-02 1.0000000000e+00 F 1 1.000 8.5000000000e-01 1.0000000000e+00 8 S 8 1.000 6.6650000000e+03 1.0000000000e+03 2.2800000000e+02 6.4710000000e+01 2.1060000000e+01 7.4950000000e+00 2.7970000000e+00 5.2150000000e-01 6.9200000000e-04 5.3290000000e-03 2.7077000000e-02 1.0171800000e-01 2.7474000000e-01 4.4856400000e-01 2.8507400000e-01 1.5204000000e-02 S 8 1.000 6.6650000000e+03 1.0000000000e+03 2.2800000000e+02 6.4710000000e+01 2.1060000000e+01 7.4950000000e+00 2.7970000000e+00 5.2150000000e-01 -1.4600000000e-04 -1.1540000000e-03 -5.7250000000e-03 -2.3312000000e-02 -6.3955000000e-02 -1.4998100000e-01 -1.2726200000e-01 5.4452900000e-01 S 1 1.000 1.5960000000e-01 1.0000000000e+00 P 3 1.000 9.4390000000e+00 2.0020000000e+00 5.4560000000e-01 3.8109000000e-02 2.0948000000e-01 5.0855700000e-01 P 1 1.000 1.5170000000e-01 1.0000000000e+00 D 1 1.000 5.5000000000e-01 1.0000000000e+00 9 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 10 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 11 S 11 1.000 1.2790000000e+05 1.9170000000e+04 4.3630000000e+03 1.2360000000e+03 4.0360000000e+02 1.4570000000e+02 5.6810000000e+01 2.3230000000e+01 6.6440000000e+00 2.5750000000e+00 5.3710000000e-01 2.4115300000e-04 1.8709500000e-03 9.7082700000e-03 3.9315300000e-02 1.2593200000e-01 2.9934100000e-01 4.2188600000e-01 2.3720100000e-01 1.9153100000e-02 -3.3479200000e-03 9.2988300000e-04 S 11 1.000 1.2790000000e+05 1.9170000000e+04 4.3630000000e+03 1.2360000000e+03 4.0360000000e+02 1.4570000000e+02 5.6810000000e+01 2.3230000000e+01 6.6440000000e+00 2.5750000000e+00 5.3710000000e-01 -6.7892200000e-05 -5.2183600000e-04 -2.7651300000e-03 -1.1153700000e-02 -3.8591900000e-02 -9.9484800000e-02 -2.0139200000e-01 -1.3031300000e-01 5.0944300000e-01 6.1072500000e-01 4.2154900000e-02 S 11 1.000 1.2790000000e+05 1.9170000000e+04 4.3630000000e+03 1.2360000000e+03 4.0360000000e+02 1.4570000000e+02 5.6810000000e+01 2.3230000000e+01 6.6440000000e+00 2.5750000000e+00 5.3710000000e-01 2.0498600000e-05 1.5829800000e-04 8.3363900000e-04 3.3988000000e-03 1.1673800000e-02 3.0962200000e-02 6.2953300000e-02 4.6025700000e-02 -2.1931200000e-01 -4.0877300000e-01 6.3846500000e-01 S 1 1.000 1.9380000000e-01 1.0000000000e+00 P 7 1.000 4.1760000000e+02 9.8330000000e+01 3.1040000000e+01 1.1190000000e+01 4.2490000000e+00 1.6240000000e+00 5.3220000000e-01 5.2598200000e-03 3.9833200000e-02 1.6465500000e-01 3.8732200000e-01 4.5707200000e-01 1.5163600000e-01 1.8161500000e-03 P 7 1.000 4.1760000000e+02 9.8330000000e+01 3.1040000000e+01 1.1190000000e+01 4.2490000000e+00 1.6240000000e+00 5.3220000000e-01 -1.4357000000e-03 -1.0779600000e-02 -4.7007500000e-02 -1.1103000000e-01 -1.5327500000e-01 8.9460900000e-02 5.7944400000e-01 P 1 1.000 1.6200000000e-01 1.0000000000e+00 D 1 1.000 6.0000000000e-01 1.0000000000e+00 12 S 11 1.000 1.2790000000e+05 1.9170000000e+04 4.3630000000e+03 1.2360000000e+03 4.0360000000e+02 1.4570000000e+02 5.6810000000e+01 2.3230000000e+01 6.6440000000e+00 2.5750000000e+00 5.3710000000e-01 2.4115300000e-04 1.8709500000e-03 9.7082700000e-03 3.9315300000e-02 1.2593200000e-01 2.9934100000e-01 4.2188600000e-01 2.3720100000e-01 1.9153100000e-02 -3.3479200000e-03 9.2988300000e-04 S 11 1.000 1.2790000000e+05 1.9170000000e+04 4.3630000000e+03 1.2360000000e+03 4.0360000000e+02 1.4570000000e+02 5.6810000000e+01 2.3230000000e+01 6.6440000000e+00 2.5750000000e+00 5.3710000000e-01 -6.7892200000e-05 -5.2183600000e-04 -2.7651300000e-03 -1.1153700000e-02 -3.8591900000e-02 -9.9484800000e-02 -2.0139200000e-01 -1.3031300000e-01 5.0944300000e-01 6.1072500000e-01 4.2154900000e-02 S 11 1.000 1.2790000000e+05 1.9170000000e+04 4.3630000000e+03 1.2360000000e+03 4.0360000000e+02 1.4570000000e+02 5.6810000000e+01 2.3230000000e+01 6.6440000000e+00 2.5750000000e+00 5.3710000000e-01 2.0498600000e-05 1.5829800000e-04 8.3363900000e-04 3.3988000000e-03 1.1673800000e-02 3.0962200000e-02 6.2953300000e-02 4.6025700000e-02 -2.1931200000e-01 -4.0877300000e-01 6.3846500000e-01 S 1 1.000 1.9380000000e-01 1.0000000000e+00 P 7 1.000 4.1760000000e+02 9.8330000000e+01 3.1040000000e+01 1.1190000000e+01 4.2490000000e+00 1.6240000000e+00 5.3220000000e-01 5.2598200000e-03 3.9833200000e-02 1.6465500000e-01 3.8732200000e-01 4.5707200000e-01 1.5163600000e-01 1.8161500000e-03 P 7 1.000 4.1760000000e+02 9.8330000000e+01 3.1040000000e+01 1.1190000000e+01 4.2490000000e+00 1.6240000000e+00 5.3220000000e-01 -1.4357000000e-03 -1.0779600000e-02 -4.7007500000e-02 -1.1103000000e-01 -1.5327500000e-01 8.9460900000e-02 5.7944400000e-01 P 1 1.000 1.6200000000e-01 1.0000000000e+00 D 1 1.000 6.0000000000e-01 1.0000000000e+00 13 S 11 1.000 9.4840000000e+04 1.4220000000e+04 3.2360000000e+03 9.1710000000e+02 2.9950000000e+02 1.0810000000e+02 4.2180000000e+01 1.7280000000e+01 4.8580000000e+00 1.8180000000e+00 3.3720000000e-01 2.5550900000e-04 1.9819300000e-03 1.0276000000e-02 4.1482300000e-02 1.3198400000e-01 3.0866200000e-01 4.2064700000e-01 2.2287800000e-01 1.6403500000e-02 -2.5425500000e-03 7.4805000000e-04 S 11 1.000 9.4840000000e+04 1.4220000000e+04 3.2360000000e+03 9.1710000000e+02 2.9950000000e+02 1.0810000000e+02 4.2180000000e+01 1.7280000000e+01 4.8580000000e+00 1.8180000000e+00 3.3720000000e-01 -6.9693900000e-05 -5.3526600000e-04 -2.8370900000e-03 -1.1398300000e-02 -3.9292900000e-02 -9.9636400000e-02 -1.9798300000e-01 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-1.2726200000e-01 5.4452900000e-01 S 1 1.000 1.5960000000e-01 1.0000000000e+00 P 3 1.000 9.4390000000e+00 2.0020000000e+00 5.4560000000e-01 3.8109000000e-02 2.0948000000e-01 5.0855700000e-01 P 1 1.000 1.5170000000e-01 1.0000000000e+00 D 1 1.000 5.5000000000e-01 1.0000000000e+00 63 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 64 S 3 1.000 1.3010000000e+01 1.9620000000e+00 4.4460000000e-01 1.9685000000e-02 1.3797700000e-01 4.7814800000e-01 S 1 1.000 1.2200000000e-01 1.0000000000e+00 P 1 1.000 7.2700000000e-01 1.0000000000e+00 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.5005900 5.0685750 209.78649300 30.21430700 0.00000000 0.00000000 P - G 2 2 2 2 10.5326340 10.1920100 4.7348920 4.5090650 48.75124400 97.49652900 7.86018800 15.32975100 0.00000000 0.00000000 0.00000000 0.00000000 D - G 2 2 2 2 8.8779770 8.7661220 3.1701960 3.2288510 26.96750600 40.43230300 3.34075800 5.25635200 0.00000000 0.00000000 0.00000000 0.00000000 F - G 2 2 7.8202490 7.8396470 -8.84752500 -11.83551800 0.00000000 0.00000000 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 17 No pseudopotential on this center. 12 17 No pseudopotential on this center. 13 15 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 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 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 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 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 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 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 86 860 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 64 64 64 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 0 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.264,-1.5637,-3.6045;-.1277,-2.7833,-3.514;-.7916,-2.8144,-4.4125;-.635,-2.9674,-2.1336;-.249,-3.8376,-1.5775;-1.6938,-2.7247,-1.9449;.7326,-1.382,-2.1484;1.3134,-2.9463,-3.6041;1.8029,-3.7402,-3.0244;1.8223,-2.6107,-4.522;2.0676,-2.6155,-.64;.3121,.5158,-3.5229;.278,-.0495,-.2066;1.7015,1.1038,.265;1.2423,1.9285,.8576;-1.0144,2.4749,-.8783;-.2322,2.9971,-.2915;-.6513,2.4038,-1.9239;-2.3163,3.2907,-.8412;-2.635,3.4293,.2175;-2.1315,4.3063,-1.2493;-.0183,-1.0136,1.3804;.9626,-1.5156,1.5222;-1.2512,1.0569,-.3319;-1.5826,1.16,.7263;-3.4389,2.5933,-1.619;-3.1567,2.5394,-2.6942;-4.3758,3.1861,-1.5647;-2.3722,.3514,-1.1175;-2.0316,.2187,-2.1658;-2.5509,-.6642,-.7111;-3.6691,1.173,-1.0894;-4.4533,.6575,-1.6825;-4.0501,1.2277,-.0439;2.7874,.431,1.128;2.3596,.0189,2.0625;3.2093,-.4303,.5687;3.4604,2.6923,-.6558;3.9077,3.0916,-1.5896;3.0187,3.5641,-.1208;2.3447,1.6984,-1.0022;2.7678,.8607,-1.6028;1.5872,2.1735,-1.6516;-1.0658,-2.1287,1.2443;-2.0727,-1.6841,1.0802;-.8308,-2.7508,.3618;3.9032,1.4271,1.4797;3.4815,2.2391,2.1157;4.6748,.9171,2.0935;4.5327,2.0445,.2262;5.3112,2.7849,.5054;5.0471,1.2457,-.3539;-.3158,-.144,2.6147;-1.3102,.342,2.5007;.4236,.6756,2.7211;-.3361,-1.0074,3.8865;.6797,-1.4317,4.0518;-.5618,-.3741,4.7699;-1.3525,-2.1502,3.7681;-2.3782,-1.7186,3.7148;-1.327,-2.7864,4.6772;-1.096,-2.9935,2.5131;-1.8667,-3.7862,2.4137;-.1173,-3.5146,2.6103; 0.1497496 0.1403287 0.1370684 1 Closed 1 1 1 -2169.35531009491 -2170.56068577088 -1.205375675966 -2171.42508814160 -0.864402370723 -2171.46539022295 -0.040302081343 -2171.48271097660 -0.017320753655 -2171.49094693396 -0.008235957356 -2171.49533834228 -0.004391408325 -2171.49533834 7 2.110151323239e+03 -1.191932322173e+04 4.228282302591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22412533857 LenY= 22412159925 Requested convergence on RMS density matrix=1.00D-04 within 180 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. Virtual orbitals will be shifted by 1.000 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3172.400S 2023-02-24T13:18:58.000 -11.24766 -11.24708 -11.24562 -11.24172 -11.23918 -11.23350 -11.23249 -11.23215 -11.23080 -11.23052 -11.22952 -11.22929 -11.22904 -11.22894 -11.22856 -11.22751 -11.22685 -11.22681 -11.22450 -10.49831 -10.48614 -7.96525 -7.96346 -7.96330 -7.95296 -7.95148 -7.95112 -7.50943 -5.40398 -5.40392 -5.40311 -3.55098 -2.26100 -2.25040 -2.23664 -1.13176 -1.11843 -1.11659 -1.11646 -1.03602 -1.02218 -1.01170 -1.00835 -1.00651 -1.00174 -0.99975 -0.99819 -0.92513 -0.88063 -0.83849 -0.83620 -0.82984 -0.82247 -0.82136 -0.81977 -0.76585 -0.76127 -0.75227 -0.72549 -0.67762 -0.65062 -0.64656 -0.64125 -0.62243 -0.60906 -0.60741 -0.60553 -0.60322 -0.60021 -0.59840 -0.59535 -0.59230 -0.58733 -0.56921 -0.55108 -0.54072 -0.53567 -0.53410 -0.52990 -0.52843 -0.52535 -0.51968 -0.50852 -0.50295 -0.49459 -0.49066 -0.48722 -0.48598 -0.48113 -0.48044 -0.47402 -0.46771 -0.46431 -0.46217 -0.45847 -0.45346 -0.44988 -0.44149 -0.43643 -0.43344 -0.42973 -0.41999 -0.41228 -0.40687 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1.59911 1.62374 1.62975 1.63454 1.63948 1.64545 1.65163 1.66341 1.66744 1.67329 1.68313 1.69185 1.69903 1.70250 1.71014 1.73084 1.73267 1.74255 1.75088 1.75830 1.76455 1.77564 1.78566 1.78865 1.79869 1.80244 1.81764 1.83618 1.84146 1.84657 1.85823 1.86648 1.87003 1.87458 1.87823 1.88159 1.88301 1.88548 1.89093 1.89252 1.89905 1.90295 1.90331 1.90797 1.91037 1.91297 1.91862 1.91880 1.92160 1.92605 1.93008 1.93291 1.93643 1.94360 1.94528 1.94636 1.95281 1.95326 1.95926 1.96075 1.96455 1.96567 1.96796 1.97086 1.97560 1.98134 1.98610 1.98866 1.99334 1.99425 2.00266 2.00580 2.00998 2.01328 2.01446 2.01745 2.02411 2.02687 2.03152 2.03537 2.04053 2.04481 2.04805 2.05138 2.05344 2.05884 2.06354 2.06760 2.07806 2.07885 2.08539 2.08836 2.09347 2.10055 2.10625 2.11428 2.12208 2.13018 2.13597 2.14710 2.16150 2.16159 2.16693 2.17511 2.18414 2.19138 2.19690 2.20493 2.20795 2.21177 2.21881 2.22184 2.22775 2.23437 2.24473 2.24607 2.24766 2.25856 2.26376 2.27632 2.28220 2.29039 2.29741 2.30029 2.30183 2.30372 2.31443 2.32291 2.33417 2.34016 2.34539 2.35142 2.37001 2.37141 2.37727 2.39000 2.40729 2.41503 2.41552 2.42721 2.42829 2.44405 2.44515 2.45307 2.46281 2.47608 2.48094 2.49574 2.49847 2.50558 2.51761 2.52064 2.52939 2.53111 2.53185 2.53491 2.54150 2.54619 2.55168 2.55648 2.55945 2.56273 2.57565 2.57718 2.58520 2.59499 2.60239 2.61043 2.61437 2.62506 2.62590 2.63491 2.64662 2.65270 2.66315 2.66933 2.67272 2.67960 2.68515 2.69046 2.69653 2.71037 2.74328 2.74723 2.75041 2.75854 2.78113 2.79140 2.81069 2.81690 2.82898 2.85366 2.85953 2.86337 2.86686 2.87225 2.87636 2.87935 2.88732 2.88978 2.89835 2.90736 2.91340 2.92142 2.93014 2.94653 2.95482 2.96231 3.00461 3.00616 3.01512 3.03043 3.03419 3.05244 3.05543 3.06460 3.07040 3.10293 3.14873 3.15540 3.16273 3.26105 28.43570 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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.174354 -0.192340 0.087824 -0.077898 0.099718 0.080836 0.346784 -0.102124 0.104195 0.087621 -0.432476 -0.439749 0.395637 -0.377199 0.050045 -0.030198 0.037248 0.080466 -0.026344 0.024068 0.032477 -0.371313 0.086867 -0.348218 0.057885 -0.053230 0.038897 0.030063 -0.053501 0.088475 0.040990 -0.020446 0.030745 0.024946 -0.020701 0.043734 0.077167 -0.011467 0.036698 0.025671 -0.048726 0.073587 0.065134 -0.019715 0.039171 0.072293 -0.030606 0.023952 0.033690 -0.053004 0.030773 0.036090 -0.020329 0.042236 0.040167 -0.023566 0.033753 0.031316 -0.054396 0.027024 0.033812 -0.028341 0.029384 0.040095 -0.00000 -2.9664 0.6010 1.8305 3.5371 -199.6240 -199.5734 -198.5374 9.6792 4.7500 8.5993 -0.3791 -0.3285 0.7075 9.6792 4.7500 8.5993 -175.5200 141.3765 283.1345 -80.9869 61.2593 89.1651 -67.9195 -4.3499 79.9760 -8.1432 -5249.1933 -4837.6482 -5536.2106 56.1452 65.8421 76.8785 -9.1907 103.0738 164.8743 -1714.2166 -1774.3025 -1654.9431 -5.8506 43.1881 8.5996 GINC-C10-24 JEK003 2023-02-24T00:00:00.000 0 Step 1 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1 Version=ES64L-G16RevC.01 HF=-2171.4953383 RMSD=8.368e-05 Dipole=-1.1670598,0.2364415,0.7201634 Quadrupole=-0.2818365,-0.244209,0.5260455,7.196275,3.5315169,6.3934027 PG=C01 [X(C21H39Cl2P1Ru1)] 0 -0.264 -1.5637 -3.6045 0 -0.1277 -2.7833 -3.514 0 -0.7916 -2.8144 -4.4125 0 -0.635 -2.9674 -2.1336 0 -0.249 -3.8376 -1.5775 0 -1.6938 -2.7247 -1.9449 0 0.7326 -1.382 -2.1484 0 1.3134 -2.9463 -3.6041 0 1.8029 -3.7402 -3.0244 0 1.8223 -2.6107 -4.522 0 2.0676 -2.6155 -0.64 0 0.3121 0.5158 -3.5229 0 0.278 -0.0495 -0.2066 0 1.7015 1.1038 0.265 0 1.2423 1.9285 0.8576 0 -1.0144 2.4749 -0.8783 0 -0.2322 2.9971 -0.2915 0 -0.6513 2.4038 -1.9239 0 -2.3163 3.2907 -0.8412 0 -2.635 3.4293 0.2175 0 -2.1315 4.3063 -1.2493 0 -0.0183 -1.0136 1.3804 0 0.9626 -1.5156 1.5222 0 -1.2512 1.0569 -0.3319 0 -1.5826 1.16 0.7263 0 -3.4389 2.5933 -1.619 0 -3.1567 2.5394 -2.6942 0 -4.3758 3.1861 -1.5647 0 -2.3722 0.3514 -1.1175 0 -2.0316 0.2187 -2.1658 0 -2.5509 -0.6642 -0.7111 0 -3.6691 1.173 -1.0894 0 -4.4533 0.6575 -1.6825 0 -4.0501 1.2277 -0.0439 0 2.7874 0.431 1.128 0 2.3596 0.0189 2.0625 0 3.2093 -0.4303 0.5687 0 3.4604 2.6923 -0.6558 0 3.9077 3.0916 -1.5896 0 3.0187 3.5641 -0.1208 0 2.3447 1.6984 -1.0022 0 2.7678 0.8607 -1.6028 0 1.5872 2.1735 -1.6516 0 -1.0658 -2.1287 1.2443 0 -2.0727 -1.6841 1.0802 0 -0.8308 -2.7508 0.3618 0 3.9032 1.4271 1.4797 0 3.4815 2.2391 2.1157 0 4.6748 0.9171 2.0935 0 4.5327 2.0445 0.2262 0 5.3112 2.7849 0.5054 0 5.0471 1.2457 -0.3539 0 -0.3158 -0.144 2.6147 0 -1.3102 0.342 2.5007 0 0.4236 0.6756 2.7211 0 -0.3361 -1.0074 3.8865 0 0.6797 -1.4317 4.0518 0 -0.5618 -0.3741 4.7699 0 -1.3525 -2.1502 3.7681 0 -2.3782 -1.7186 3.7148 0 -1.327 -2.7864 4.6772 0 -1.096 -2.9935 2.5131 0 -1.8667 -3.7862 2.4137 0 -0.1173 -3.5146 2.6103 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen SP #P# PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCF=(VSHIFT=500,CONVER=9,NOSYM,NOVARACC,MAXCYCLE=200) # SP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.264,-1.5637,-3.6045;-.1277,-2.7833,-3.514;-.7916,-2.8144,-4.4125;-.635,-2.9674,-2.1336;-.249,-3.8376,-1.5775;-1.6938,-2.7247,-1.9449;.7326,-1.382,-2.1484;1.3134,-2.9463,-3.6041;1.8029,-3.7402,-3.0244;1.8223,-2.6107,-4.522;2.0676,-2.6155,-.64;.3121,.5158,-3.5229;.278,-.0495,-.2066;1.7015,1.1038,.265;1.2423,1.9285,.8576;-1.0144,2.4749,-.8783;-.2322,2.9971,-.2915;-.6513,2.4038,-1.9239;-2.3163,3.2907,-.8412;-2.635,3.4293,.2175;-2.1315,4.3063,-1.2493;-.0183,-1.0136,1.3804;.9626,-1.5156,1.5222;-1.2512,1.0569,-.3319;-1.5826,1.16,.7263;-3.4389,2.5933,-1.619;-3.1567,2.5394,-2.6942;-4.3758,3.1861,-1.5647;-2.3722,.3514,-1.1175;-2.0316,.2187,-2.1658;-2.5509,-.6642,-.7111;-3.6691,1.173,-1.0894;-4.4533,.6575,-1.6825;-4.0501,1.2277,-.0439;2.7874,.431,1.128;2.3596,.0189,2.0625;3.2093,-.4303,.5687;3.4604,2.6923,-.6558;3.9077,3.0916,-1.5896;3.0187,3.5641,-.1208;2.3447,1.6984,-1.0022;2.7678,.8607,-1.6028;1.5872,2.1735,-1.6516;-1.0658,-2.1287,1.2443;-2.0727,-1.6841,1.0802;-.8308,-2.7508,.3618;3.9032,1.4271,1.4797;3.4815,2.2391,2.1157;4.6748,.9171,2.0935;4.5327,2.0445,.2262;5.3112,2.7849,.5054;5.0471,1.2457,-.3539;-.3158,-.144,2.6147;-1.3102,.342,2.5007;.4236,.6756,2.7211;-.3361,-1.0074,3.8865;.6797,-1.4317,4.0518;-.5618,-.3741,4.7699;-1.3525,-2.1502,3.7681;-2.3782,-1.7186,3.7148;-1.327,-2.7864,4.6772;-1.096,-2.9935,2.5131;-1.8667,-3.7862,2.4137;-.1173,-3.5146,2.6103; NPROCSHARED=40 MEM=171000MB CHK=RuCl2triCyclohexylphosphene_Z #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=9,7=200,10=500,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 2 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 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 1 12 1 12 1 1 102 12 1 1 35 35 31 12 1 12 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 101.9037000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 1 0 1 1 0 0 1 1 3 3 1 0 1 0 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 221.7600000 3.6000000 1.0000000 1.0000000 14.2400000 14.2400000 12.9400000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.1382994467 0.1497496 0.1403287 0.1370684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 608 608 609 609 MxSgAt= 64 MxSgA2= 64. 1 Closed 1 1 1 -2178.46927550797 -2178.49327523780 -0.023999729830 -2178.66150053104 -0.168225293236 -2178.66999663935 -0.008496108317 -2178.67208410253 -0.002087463182 -2178.67286163753 -0.000777534992 -2178.67323489770 -0.000373260177 -2178.67343800081 -0.000203103104 -2178.67356051932 -0.000122518509 -2178.67363941364 -0.000078894320 -2178.67369349102 -0.000054077380 -2178.67372813083 -0.000034639810 -2178.67375355722 -0.000025426391 -2178.67377104650 -0.000017489278 -2178.67378535998 -0.000014313483 -2178.67379622104 -0.000010861065 -2178.67380511623 -0.000008895190 -2178.67381125828 -0.000006142049 -2178.67381635099 -0.000005092712 -2178.67382057633 -0.000004225331 -2178.67382399026 -0.000003413935 -2178.67382658596 -0.000002595698 -2178.67382878309 -0.000002197132 -2178.67383057607 -0.000001792978 -2178.67383212264 -0.000001546572 -2178.67383340237 -0.000001279726 -2178.67383453038 -0.000001128012 -2178.67383542321 -0.000000892835 -2178.67383619494 -0.000000771726 -2178.67383684600 -0.000000651060 -2178.67383738802 -0.000000542022 -2178.67383785686 -0.000000468841 -2178.67383823372 -0.000000376858 -2178.67383856631 -0.000000332591 -2178.67383884640 -0.000000280087 -2178.67383908424 -0.000000237839 -2178.67383928959 -0.000000205356 -2178.67383947224 -0.000000182642 -2178.67383963493 -0.000000162691 -2178.67383977243 -0.000000137504 -2178.67383989140 -0.000000118972 -2178.67383999328 -0.000000101875 -2178.67384007701 -0.000000083733 -2178.67384015054 -0.000000073531 -2178.67384021558 -0.000000065038 -2178.67384027089 -0.000000055311 -2178.67384031700 -0.000000046109 -2178.67384035422 -0.000000037218 -2178.67384038218 -0.000000027958 -2178.67384040428 -0.000000022103 -2178.67384042237 -0.000000018092 -2178.67384043900 -0.000000016633 -2178.67384045435 -0.000000015343 -2178.67384046794 -0.000000013593 -2178.67384047982 -0.000000011876 -2178.67384049005 -0.000000010231 -2178.67384049888 -0.000000008838 -2178.67384050651 -0.000000007629 -2178.67384051304 -0.000000006532 -2178.67384051869 -0.000000005643 -2178.67384052494 -0.000000006253 -2178.67384053473 -0.000000009788 -2178.67384054000 -0.000000005271 -2178.67384054338 -0.000000003376 -2178.67384054550 -0.000000002120 -2178.67384054679 -0.000000001297 -2178.67384054774 -0.000000000950 -2178.67384054855 -0.000000000810 -2178.67384054935 -0.000000000800 -2178.67384055015 -0.000000000796 -2178.67384055089 -0.000000000746 -2178.67384055151 -0.000000000617 -2178.67384055204 -0.000000000534 -2178.67384055259 -0.000000000544 -2178.67384055301 -0.000000000420 -2178.67384055337 -0.000000000364 -2178.67384055371 -0.000000000338 -2178.67384055398 -0.000000000270 -2178.67384055425 -0.000000000268 -2178.67384055460 -0.000000000356 -2178.67384055501 -0.000000000408 -2178.67384055524 -0.000000000227 -2178.67384055535 -0.000000000111 -2178.67384055539 -0.000000000043 -2178.67384055547 -0.000000000073 -2178.67384055551 -0.000000000046 -2178.67384055556 -0.000000000048 -2178.67384055563 -0.000000000065 -2178.67384055561 0.000000000015 -2178.67384055566 -0.000000000045 -2178.67384055565 0.000000000005 -2178.67384055570 -0.000000000052 -2178.67384055576 -0.000000000055 -2178.67384055579 -0.000000000032 -2178.67384055577 0.000000000016 -2178.67384055583 -0.000000000052 -2178.67384055582 0.000000000006 -2178.67384055582 0.000000000002 -2178.67384055584 -0.000000000022 -2178.67384055587 -0.000000000027 -2178.67384055585 0.000000000013 -2178.67384055587 -0.000000000012 -2178.67384055591 -0.000000000040 -2178.67384055586 0.000000000050 -2178.67384055584 0.000000000020 -2178.67384055586 -0.000000000025 -2178.67384055591 -0.000000000051 -2178.67384055587 0.000000000045 -2178.67384055588 -0.000000000013 -2178.67384055590 -0.000000000015 -2178.67384055586 0.000000000037 -2178.67384055593 -0.000000000071 -2178.67384055591 0.000000000015 -2178.67384055590 0.000000000015 -2178.67384056 114 2.108728335357e+03 -1.192116146705e+04 4.224503333024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22412533857 LenY= 22412159925 Requested convergence on RMS density matrix=1.00D-09 within 200 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. Virtual orbitals will be shifted by 0.500 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT45108S 2023-02-24T13:37:53.000 -9.91440 -9.91375 -9.91067 -9.90922 -9.90460 -9.89954 -9.89625 -9.89621 -9.89574 -9.89568 -9.89547 -9.89541 -9.89483 -9.89406 -9.89366 -9.89297 -9.89255 -9.89212 -9.89054 -9.13291 -9.12068 -6.95483 -6.94843 -6.94756 -6.94200 -6.93693 -6.93514 -6.33185 -4.54971 -4.54953 -4.54694 -2.83486 -1.74374 -1.73265 -1.70444 -0.76930 -0.76289 -0.75784 -0.75566 -0.69900 -0.69234 -0.68104 -0.67451 -0.67272 -0.66962 -0.66725 -0.66583 -0.61413 -0.58803 -0.55219 -0.55041 -0.54732 -0.54499 -0.53861 -0.53726 -0.50329 -0.49940 -0.49251 -0.48053 -0.44756 -0.43092 -0.42542 -0.42465 -0.41826 -0.39797 -0.39504 -0.39311 -0.39124 -0.38829 -0.38653 -0.38543 -0.38237 -0.37839 -0.36540 -0.35615 -0.34929 -0.34543 -0.33980 -0.33755 -0.33531 -0.33285 -0.33007 -0.32284 -0.31844 -0.31084 -0.30808 -0.30664 -0.30191 -0.29988 -0.29513 -0.29474 -0.28850 -0.28471 -0.27997 -0.27916 -0.27571 -0.27243 -0.27028 -0.26567 -0.26182 -0.26022 -0.25491 -0.24994 -0.24363 -0.24315 -0.24144 -0.22606 -0.19594 -0.17465 -0.15727 -0.12224 -0.06888 -0.04667 0.00970 0.01432 0.01899 0.02237 0.03321 0.03599 0.04376 0.04653 0.04927 0.05403 0.05934 0.06351 0.07046 0.07427 0.07981 0.08028 0.08606 0.08870 0.09162 0.09254 0.09787 0.10239 0.10392 0.10586 0.10872 0.10960 0.11110 0.11658 0.11771 0.11839 0.12046 0.12399 0.12939 0.13218 0.13500 0.14105 0.14712 0.15046 0.15139 0.15263 0.16367 0.16572 0.16773 0.17168 0.17690 0.17957 0.18365 0.18608 0.19420 0.19655 0.19992 0.20575 0.20770 0.21482 0.21674 0.22201 0.22367 0.22422 0.22677 0.22957 0.23017 0.23217 0.24006 0.24306 0.24743 0.25660 0.26736 0.26898 0.28456 0.30071 0.31154 0.31757 0.33712 0.35072 0.35803 0.36742 0.36857 0.37568 0.38372 0.38844 0.39112 0.39444 0.40213 0.40503 0.40695 0.40987 0.41636 0.42210 0.43066 0.43928 0.44443 0.44912 0.45245 0.46046 0.47138 0.47713 0.48243 0.48918 0.49115 0.49833 0.50354 0.50830 0.51635 0.52366 0.52602 0.53050 0.53486 0.54228 0.54564 0.54731 0.55343 0.55753 0.55888 0.56182 0.56629 0.56825 0.57027 0.57164 0.57460 0.57678 0.57963 0.58285 0.58496 0.59053 0.59241 0.59381 0.59587 0.59854 0.59988 0.60362 0.60608 0.61026 0.61526 0.61611 0.61889 0.62145 0.62378 0.62620 0.62854 0.63023 0.63406 0.63782 0.64007 0.64462 0.64717 0.65146 0.65299 0.65451 0.65846 0.66151 0.66360 0.66646 0.66835 0.67316 0.67880 0.68319 0.69002 0.69275 0.69506 0.70336 0.70647 0.71329 0.71752 0.72157 0.72292 0.72787 0.73309 0.73650 0.74123 0.74691 0.75234 0.75489 0.76639 0.77586 0.78148 0.78460 0.79468 0.80124 0.80930 0.81122 0.81667 0.82102 0.83308 0.84110 0.84208 0.84669 0.85637 0.86066 0.87363 0.88115 0.88772 0.89414 0.89945 0.91446 0.92082 0.93857 0.94548 0.95462 0.95830 0.96314 0.96698 0.96828 0.97581 0.99903 1.00923 1.01750 1.01957 1.03644 1.03877 1.06056 1.06470 1.08523 1.09580 1.09875 1.11008 1.11300 1.11510 1.12840 1.13419 1.14103 1.14307 1.14622 1.15314 1.15680 1.16602 1.17202 1.17920 1.18668 1.20578 1.20591 1.21013 1.22265 1.23223 1.23807 1.25414 1.25556 1.26373 1.26745 1.27002 1.28324 1.28832 1.30522 1.31260 1.31970 1.32433 1.32830 1.33594 1.34255 1.34766 1.35164 1.36531 1.36945 1.37606 1.38202 1.38643 1.40937 1.41789 1.41919 1.43011 1.43328 1.43452 1.44385 1.45338 1.45853 1.47144 1.47679 1.48568 1.49781 1.49971 1.51162 1.51595 1.52226 1.53025 1.53064 1.53220 1.53390 1.53841 1.54482 1.54611 1.55105 1.55684 1.55853 1.56192 1.56465 1.56567 1.56875 1.57509 1.57794 1.57949 1.58331 1.58670 1.58883 1.59180 1.59965 1.60192 1.60623 1.60820 1.61076 1.61460 1.61635 1.62051 1.62123 1.62390 1.62846 1.62987 1.63772 1.64023 1.64226 1.64404 1.64968 1.65787 1.66492 1.66596 1.66993 1.67149 1.67978 1.68247 1.68598 1.68842 1.69349 1.69472 1.70047 1.70279 1.70533 1.70828 1.71287 1.71598 1.72141 1.72635 1.73032 1.73371 1.73940 1.74451 1.74777 1.75509 1.76421 1.77302 1.77822 1.78121 1.79420 1.80057 1.80989 1.81453 1.81881 1.82855 1.83574 1.83877 1.84577 1.85625 1.85970 1.87109 1.87338 1.87536 1.88035 1.88739 1.88912 1.89596 1.90149 1.90646 1.92007 1.92406 1.92689 1.93322 1.93746 1.94022 1.94863 1.95410 1.96489 1.97191 1.97455 1.98490 1.99218 2.00258 2.01081 2.01456 2.02179 2.04046 2.05201 2.05470 2.06198 2.06443 2.08002 2.08316 2.08704 2.09850 2.10765 2.11369 2.12428 2.12473 2.13214 2.14334 2.14568 2.15179 2.15377 2.15467 2.16097 2.16628 2.17124 2.17785 2.18245 2.18707 2.18947 2.20000 2.20506 2.21055 2.21711 2.22340 2.23530 2.23629 2.25125 2.25351 2.25743 2.27171 2.27472 2.28330 2.28961 2.29513 2.30068 2.30581 2.31253 2.31440 2.32003 2.34550 2.35176 2.35628 2.36445 2.39351 2.40817 2.41248 2.41625 2.42960 2.44879 2.45276 2.45898 2.46161 2.46846 2.46966 2.47511 2.48490 2.48760 2.49235 2.50318 2.50874 2.51746 2.52370 2.53548 2.54406 2.55319 2.59044 2.59303 2.60218 2.61619 2.61993 2.63897 2.64170 2.65187 2.65754 2.70025 2.73101 2.73913 2.74652 2.83998 28.03567 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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.142022 -0.140248 0.053339 -0.015818 0.081555 0.070163 -0.184559 -0.008424 0.089431 0.081102 -0.269334 -0.277512 0.198531 -0.215592 0.023845 0.002120 0.017906 0.058261 -0.007132 0.011371 0.011320 -0.209191 0.051323 -0.196798 0.030944 -0.019168 0.026193 0.008304 -0.014640 0.087535 0.028825 -0.003442 0.009952 0.011311 0.006328 0.023731 0.057055 0.001980 0.014946 0.011952 -0.009535 0.100199 0.031283 0.006205 0.028189 0.051827 -0.010726 0.011077 0.011907 -0.019256 0.008466 0.024284 0.010136 0.029563 0.020013 -0.008687 0.022260 0.010542 -0.022085 0.015638 0.012200 -0.008215 0.008302 0.026923 -0.00000 -2.5237 0.6069 1.6650 3.0838 -196.1110 -195.2853 -193.9369 7.6780 4.2817 6.9658 -1.0000 -0.1742 1.1742 7.6780 4.2817 6.9658 -169.5009 134.8813 270.7179 -74.2082 57.7965 88.6440 -64.7189 -1.2573 75.8035 -5.6161 -5183.2292 -4776.6395 -5431.6094 45.1018 69.1377 50.7149 -3.9338 85.8068 150.0159 -1682.9936 -1759.7400 -1626.4065 -7.7239 32.0967 4.1143 GINC-C10-24 JEK003 2023-02-24T00:00:00.000 0 Step 2 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1 Version=ES64L-G16RevC.01 HF=-2178.6738406 RMSD=9.664e-10 Dipole=-0.9929018,0.2387533,0.655075 Quadrupole=-0.7434593,-0.1295228,0.8729821,5.7084337,3.183367,5.1788904 PG=C01 [X(C21H39Cl2P1Ru1)] 0 -0.264 -1.5637 -3.6045 0 -0.1277 -2.7833 -3.514 0 -0.7916 -2.8144 -4.4125 0 -0.635 -2.9674 -2.1336 0 -0.249 -3.8376 -1.5775 0 -1.6938 -2.7247 -1.9449 0 0.7326 -1.382 -2.1484 0 1.3134 -2.9463 -3.6041 0 1.8029 -3.7402 -3.0244 0 1.8223 -2.6107 -4.522 0 2.0676 -2.6155 -0.64 0 0.3121 0.5158 -3.5229 0 0.278 -0.0495 -0.2066 0 1.7015 1.1038 0.265 0 1.2423 1.9285 0.8576 0 -1.0144 2.4749 -0.8783 0 -0.2322 2.9971 -0.2915 0 -0.6513 2.4038 -1.9239 0 -2.3163 3.2907 -0.8412 0 -2.635 3.4293 0.2175 0 -2.1315 4.3063 -1.2493 0 -0.0183 -1.0136 1.3804 0 0.9626 -1.5156 1.5222 0 -1.2512 1.0569 -0.3319 0 -1.5826 1.16 0.7263 0 -3.4389 2.5933 -1.619 0 -3.1567 2.5394 -2.6942 0 -4.3758 3.1861 -1.5647 0 -2.3722 0.3514 -1.1175 0 -2.0316 0.2187 -2.1658 0 -2.5509 -0.6642 -0.7111 0 -3.6691 1.173 -1.0894 0 -4.4533 0.6575 -1.6825 0 -4.0501 1.2277 -0.0439 0 2.7874 0.431 1.128 0 2.3596 0.0189 2.0625 0 3.2093 -0.4303 0.5687 0 3.4604 2.6923 -0.6558 0 3.9077 3.0916 -1.5896 0 3.0187 3.5641 -0.1208 0 2.3447 1.6984 -1.0022 0 2.7678 0.8607 -1.6028 0 1.5872 2.1735 -1.6516 0 -1.0658 -2.1287 1.2443 0 -2.0727 -1.6841 1.0802 0 -0.8308 -2.7508 0.3618 0 3.9032 1.4271 1.4797 0 3.4815 2.2391 2.1157 0 4.6748 0.9171 2.0935 0 4.5327 2.0445 0.2262 0 5.3112 2.7849 0.5054 0 5.0471 1.2457 -0.3539 0 -0.3158 -0.144 2.6147 0 -1.3102 0.342 2.5007 0 0.4236 0.6756 2.7211 0 -0.3361 -1.0074 3.8865 0 0.6797 -1.4317 4.0518 0 -0.5618 -0.3741 4.7699 0 -1.3525 -2.1502 3.7681 0 -2.3782 -1.7186 3.7148 0 -1.327 -2.7864 4.6772 0 -1.096 -2.9935 2.5131 0 -1.8667 -3.7862 2.4137 0 -0.1173 -3.5146 2.6103 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen Stability #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCF=(VSHIFT=300,CONVER=9,NOSYM,NOVARACC,MAXCYCLE=250) # STABLE=(OPT,RRHF) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.264,-1.5637,-3.6045;-.1277,-2.7833,-3.514;-.7916,-2.8144,-4.4125;-.635,-2.9674,-2.1336;-.249,-3.8376,-1.5775;-1.6938,-2.7247,-1.9449;.7326,-1.382,-2.1484;1.3134,-2.9463,-3.6041;1.8029,-3.7402,-3.0244;1.8223,-2.6107,-4.522;2.0676,-2.6155,-.64;.3121,.5158,-3.5229;.278,-.0495,-.2066;1.7015,1.1038,.265;1.2423,1.9285,.8576;-1.0144,2.4749,-.8783;-.2322,2.9971,-.2915;-.6513,2.4038,-1.9239;-2.3163,3.2907,-.8412;-2.635,3.4293,.2175;-2.1315,4.3063,-1.2493;-.0183,-1.0136,1.3804;.9626,-1.5156,1.5222;-1.2512,1.0569,-.3319;-1.5826,1.16,.7263;-3.4389,2.5933,-1.619;-3.1567,2.5394,-2.6942;-4.3758,3.1861,-1.5647;-2.3722,.3514,-1.1175;-2.0316,.2187,-2.1658;-2.5509,-.6642,-.7111;-3.6691,1.173,-1.0894;-4.4533,.6575,-1.6825;-4.0501,1.2277,-.0439;2.7874,.431,1.128;2.3596,.0189,2.0625;3.2093,-.4303,.5687;3.4604,2.6923,-.6558;3.9077,3.0916,-1.5896;3.0187,3.5641,-.1208;2.3447,1.6984,-1.0022;2.7678,.8607,-1.6028;1.5872,2.1735,-1.6516;-1.0658,-2.1287,1.2443;-2.0727,-1.6841,1.0802;-.8308,-2.7508,.3618;3.9032,1.4271,1.4797;3.4815,2.2391,2.1157;4.6748,.9171,2.0935;4.5327,2.0445,.2262;5.3112,2.7849,.5054;5.0471,1.2457,-.3539;-.3158,-.144,2.6147;-1.3102,.342,2.5007;.4236,.6756,2.7211;-.3361,-1.0074,3.8865;.6797,-1.4317,4.0518;-.5618,-.3741,4.7699;-1.3525,-2.1502,3.7681;-2.3782,-1.7186,3.7148;-1.327,-2.7864,4.6772;-1.096,-2.9935,2.5131;-1.8667,-3.7862,2.4137;-.1173,-3.5146,2.6103; NPROCSHARED=40 MEM=171000MB CHK=RuCl2triCyclohexylphosphene_Z #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=9,7=250,10=300,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1,48=1/14 5/5=2,6=9,7=250,8=3,10=300,17=40,38=6/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 3 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 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 1 12 1 12 1 1 102 12 1 1 35 35 31 12 1 12 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 101.9037000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 1 0 1 1 0 0 1 1 3 3 1 0 1 0 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 221.7600000 3.6000000 1.0000000 1.0000000 14.2400000 14.2400000 12.9400000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.1382994467 0.1497496 0.1403287 0.1370684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 608 608 609 609 MxSgAt= 64 MxSgA2= 64. -9.91440 -9.91375 -9.91067 -9.90922 -9.90460 -9.89954 -9.89625 -9.89621 -9.89574 -9.89568 -9.89547 -9.89541 -9.89483 -9.89406 -9.89366 -9.89297 -9.89255 -9.89212 -9.89054 -9.13291 -9.12068 -6.95483 -6.94843 -6.94756 -6.94200 -6.93693 -6.93514 -6.33185 -4.54971 -4.54953 -4.54694 -2.83486 -1.74374 -1.73265 -1.70444 -0.76930 -0.76289 -0.75784 -0.75566 -0.69900 -0.69234 -0.68104 -0.67451 -0.67272 -0.66962 -0.66725 -0.66583 -0.61413 -0.58803 -0.55219 -0.55041 -0.54732 -0.54499 -0.53861 -0.53726 -0.50329 -0.49940 -0.49251 -0.48053 -0.44756 -0.43092 -0.42542 -0.42465 -0.41826 -0.39797 -0.39504 -0.39311 -0.39124 -0.38829 -0.38653 -0.38543 -0.38237 -0.37839 -0.36540 -0.35615 -0.34929 -0.34543 -0.33980 -0.33755 -0.33531 -0.33285 -0.33007 -0.32284 -0.31844 -0.31084 -0.30808 -0.30664 -0.30191 -0.29988 -0.29513 -0.29474 -0.28850 -0.28471 -0.27997 -0.27916 -0.27570 -0.27243 -0.27028 -0.26567 -0.26182 -0.26022 -0.25491 -0.24994 -0.24363 -0.24315 -0.24144 -0.22606 -0.19594 -0.17465 -0.15727 -0.12224 -0.06888 -0.04667 0.00970 0.01432 0.01899 0.02237 0.03321 0.03599 0.04376 0.04653 0.04927 0.05403 0.05934 0.06351 0.07046 0.07427 0.07981 0.08028 0.08606 0.08870 0.09162 0.09254 0.09787 0.10239 0.10392 0.10586 0.10872 0.10960 0.11110 0.11658 0.11771 0.11839 0.12046 0.12399 0.12939 0.13218 0.13500 0.14105 0.14712 0.15046 0.15139 0.15263 0.16367 0.16572 0.16773 0.17168 0.17690 0.17957 0.18365 0.18608 0.19420 0.19655 0.19992 0.20575 0.20770 0.21482 0.21674 0.22201 0.22367 0.22422 0.22677 0.22957 0.23017 0.23217 0.24006 0.24306 0.24743 0.25660 0.26736 0.26898 0.28456 0.30071 0.31154 0.31757 0.33712 0.35072 0.35803 0.36742 0.36857 0.37568 0.38372 0.38844 0.39112 0.39444 0.40213 0.40503 0.40695 0.40987 0.41636 0.42210 0.43066 0.43928 0.44443 0.44912 0.45245 0.46046 0.47138 0.47713 0.48243 0.48918 0.49115 0.49833 0.50354 0.50830 0.51635 0.52366 0.52602 0.53050 0.53486 0.54228 0.54564 0.54731 0.55343 0.55753 0.55888 0.56182 0.56629 0.56825 0.57027 0.57164 0.57460 0.57678 0.57963 0.58285 0.58496 0.59053 0.59241 0.59381 0.59587 0.59854 0.59988 0.60362 0.60608 0.61026 0.61526 0.61611 0.61889 0.62145 0.62378 0.62620 0.62854 0.63023 0.63406 0.63782 0.64007 0.64462 0.64717 0.65146 0.65299 0.65451 0.65846 0.66151 0.66360 0.66646 0.66835 0.67316 0.67880 0.68319 0.69002 0.69275 0.69506 0.70336 0.70647 0.71329 0.71752 0.72157 0.72292 0.72787 0.73309 0.73650 0.74123 0.74691 0.75234 0.75489 0.76639 0.77586 0.78148 0.78460 0.79468 0.80124 0.80930 0.81122 0.81667 0.82102 0.83308 0.84110 0.84208 0.84669 0.85637 0.86066 0.87363 0.88115 0.88772 0.89414 0.89945 0.91446 0.92082 0.93857 0.94548 0.95462 0.95830 0.96314 0.96698 0.96828 0.97581 0.99903 1.00923 1.01750 1.01957 1.03644 1.03877 1.06056 1.06470 1.08523 1.09580 1.09875 1.11008 1.11300 1.11510 1.12840 1.13419 1.14103 1.14307 1.14622 1.15314 1.15680 1.16602 1.17202 1.17920 1.18668 1.20578 1.20591 1.21013 1.22265 1.23223 1.23807 1.25414 1.25556 1.26373 1.26745 1.27002 1.28324 1.28832 1.30522 1.31260 1.31970 1.32433 1.32830 1.33594 1.34255 1.34766 1.35164 1.36531 1.36945 1.37606 1.38202 1.38643 1.40937 1.41789 1.41919 1.43011 1.43328 1.43452 1.44385 1.45338 1.45853 1.47144 1.47679 1.48568 1.49781 1.49971 1.51162 1.51595 1.52226 1.53025 1.53064 1.53220 1.53390 1.53841 1.54482 1.54611 1.55105 1.55684 1.55853 1.56192 1.56465 1.56567 1.56875 1.57509 1.57794 1.57949 1.58331 1.58670 1.58883 1.59180 1.59965 1.60192 1.60623 1.60820 1.61076 1.61460 1.61635 1.62051 1.62123 1.62390 1.62846 1.62987 1.63772 1.64023 1.64226 1.64404 1.64968 1.65787 1.66492 1.66596 1.66993 1.67149 1.67978 1.68247 1.68598 1.68842 1.69349 1.69472 1.70047 1.70279 1.70533 1.70828 1.71287 1.71598 1.72141 1.72635 1.73032 1.73371 1.73940 1.74451 1.74777 1.75509 1.76421 1.77302 1.77822 1.78121 1.79420 1.80057 1.80989 1.81453 1.81881 1.82855 1.83574 1.83877 1.84577 1.85625 1.85970 1.87109 1.87338 1.87536 1.88035 1.88739 1.88912 1.89596 1.90149 1.90646 1.92007 1.92406 1.92689 1.93322 1.93746 1.94022 1.94863 1.95410 1.96489 1.97191 1.97455 1.98490 1.99218 2.00258 2.01081 2.01456 2.02179 2.04046 2.05201 2.05470 2.06198 2.06443 2.08002 2.08316 2.08704 2.09850 2.10765 2.11369 2.12428 2.12473 2.13214 2.14334 2.14568 2.15179 2.15377 2.15467 2.16097 2.16628 2.17124 2.17785 2.18245 2.18707 2.18947 2.20000 2.20506 2.21055 2.21711 2.22340 2.23530 2.23629 2.25125 2.25351 2.25743 2.27171 2.27472 2.28330 2.28961 2.29513 2.30068 2.30581 2.31253 2.31440 2.32003 2.34550 2.35176 2.35628 2.36445 2.39351 2.40817 2.41248 2.41625 2.42960 2.44879 2.45276 2.45898 2.46161 2.46846 2.46966 2.47511 2.48490 2.48760 2.49235 2.50318 2.50874 2.51746 2.52370 2.53548 2.54406 2.55319 2.59044 2.59303 2.60218 2.61619 2.61993 2.63897 2.64170 2.65187 2.65754 2.70025 2.73101 2.73913 2.74652 2.83998 28.03567 -2.5237 0.6069 1.6650 3.0838 -196.1111 -195.2853 -193.9368 7.6781 4.2818 6.9658 -1.0000 -0.1742 1.1742 7.6781 4.2818 6.9658 -169.5010 134.8814 270.7177 -74.2082 57.7966 88.6440 -64.7189 -1.2573 75.8035 -5.6161 -5183.2294 -4776.6398 -5431.6085 45.1019 69.1378 50.7150 -3.9338 85.8068 150.0162 -1682.9937 -1759.7400 -1626.4063 -7.7239 32.0967 4.1143 1 Closed 1 1 1 -2178.67384055589 -2178.67384055593 -0.000000000045 -2178.67384055593 -0.000000000002 -2178.67384055592 0.000000000011 -2178.67384055591 0.000000000008 -2178.67384055591 -0.000000000001 -2178.67384056 6 2.108728336467e+03 -1.192116147019e+04 4.224503335052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22412533857 LenY= 22412159925 Requested convergence on RMS density matrix=1.00D-09 within 250 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11294.800S 2023-02-24T13:42:50.000 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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.142023 -0.140248 0.053339 -0.015818 0.081555 0.070163 -0.184559 -0.008424 0.089431 0.081102 -0.269335 -0.277512 0.198532 -0.215592 0.023845 0.002120 0.017906 0.058261 -0.007132 0.011371 0.011320 -0.209191 0.051323 -0.196798 0.030944 -0.019168 0.026193 0.008304 -0.014640 0.087535 0.028825 -0.003442 0.009952 0.011311 0.006328 0.023731 0.057055 0.001980 0.014946 0.011952 -0.009535 0.100199 0.031283 0.006205 0.028189 0.051827 -0.010726 0.011077 0.011907 -0.019256 0.008466 0.024284 0.010136 0.029563 0.020013 -0.008687 0.022260 0.010542 -0.022085 0.015638 0.012200 -0.008215 0.008302 0.026923 -0.00000 -9.91440 -9.91375 -9.91067 -9.90922 -9.90460 -9.89954 -9.89625 -9.89621 -9.89574 -9.89568 -9.89547 -9.89541 -9.89483 -9.89406 -9.89366 -9.89297 -9.89255 -9.89212 -9.89054 -9.13291 -9.12068 -6.95483 -6.94843 -6.94756 -6.94200 -6.93693 -6.93514 -6.33185 -4.54971 -4.54953 -4.54694 -2.83486 -1.74374 -1.73265 -1.70444 -0.76930 -0.76289 -0.75784 -0.75566 -0.69900 -0.69234 -0.68104 -0.67451 -0.67272 -0.66962 -0.66725 -0.66583 -0.61413 -0.58803 -0.55219 -0.55041 -0.54732 -0.54499 -0.53861 -0.53726 -0.50329 -0.49940 -0.49251 -0.48053 -0.44756 -0.43092 -0.42542 -0.42465 -0.41826 -0.39797 -0.39504 -0.39311 -0.39124 -0.38829 -0.38653 -0.38543 -0.38237 -0.37839 -0.36540 -0.35615 -0.34929 -0.34543 -0.33980 -0.33755 -0.33531 -0.33285 -0.33007 -0.32284 -0.31844 -0.31084 -0.30808 -0.30664 -0.30191 -0.29988 -0.29513 -0.29474 -0.28850 -0.28471 -0.27997 -0.27916 -0.27570 -0.27243 -0.27028 -0.26567 -0.26182 -0.26022 -0.25491 -0.24994 -0.24363 -0.24315 -0.24144 -0.22606 -0.19594 -0.17465 -0.15727 -0.12224 -0.06888 -0.04667 0.00970 0.01432 0.01899 0.02237 0.03321 0.03599 0.04376 0.04653 0.04927 0.05403 0.05934 0.06351 0.07046 0.07427 0.07981 0.08028 0.08606 0.08870 0.09162 0.09254 0.09787 0.10239 0.10392 0.10586 0.10872 0.10960 0.11110 0.11658 0.11771 0.11839 0.12046 0.12399 0.12939 0.13218 0.13500 0.14105 0.14712 0.15046 0.15139 0.15263 0.16367 0.16572 0.16773 0.17168 0.17690 0.17957 0.18365 0.18608 0.19420 0.19655 0.19992 0.20575 0.20770 0.21482 0.21674 0.22201 0.22367 0.22422 0.22677 0.22957 0.23017 0.23217 0.24006 0.24306 0.24743 0.25660 0.26736 0.26898 0.28456 0.30071 0.31154 0.31757 0.33712 0.35072 0.35803 0.36742 0.36857 0.37568 0.38372 0.38844 0.39112 0.39444 0.40213 0.40503 0.40695 0.40987 0.41636 0.42210 0.43066 0.43928 0.44443 0.44912 0.45245 0.46046 0.47138 0.47713 0.48243 0.48918 0.49115 0.49833 0.50354 0.50830 0.51635 0.52366 0.52602 0.53050 0.53486 0.54228 0.54564 0.54731 0.55343 0.55753 0.55888 0.56182 0.56629 0.56825 0.57027 0.57164 0.57460 0.57678 0.57963 0.58285 0.58496 0.59053 0.59241 0.59381 0.59587 0.59854 0.59988 0.60362 0.60608 0.61026 0.61526 0.61611 0.61889 0.62145 0.62378 0.62620 0.62854 0.63023 0.63406 0.63782 0.64007 0.64462 0.64717 0.65146 0.65299 0.65451 0.65846 0.66151 0.66360 0.66646 0.66835 0.67316 0.67880 0.68319 0.69002 0.69275 0.69506 0.70336 0.70647 0.71329 0.71752 0.72157 0.72292 0.72787 0.73309 0.73650 0.74123 0.74691 0.75234 0.75489 0.76639 0.77586 0.78148 0.78460 0.79468 0.80124 0.80930 0.81122 0.81667 0.82102 0.83308 0.84110 0.84208 0.84669 0.85637 0.86066 0.87363 0.88115 0.88772 0.89414 0.89945 0.91446 0.92082 0.93857 0.94548 0.95462 0.95830 0.96314 0.96698 0.96828 0.97581 0.99903 1.00923 1.01750 1.01957 1.03644 1.03877 1.06056 1.06470 1.08523 1.09580 1.09875 1.11008 1.11300 1.11510 1.12840 1.13419 1.14103 1.14307 1.14622 1.15314 1.15680 1.16602 1.17202 1.17920 1.18668 1.20578 1.20591 1.21013 1.22265 1.23223 1.23807 1.25414 1.25556 1.26373 1.26745 1.27002 1.28324 1.28832 1.30522 1.31260 1.31970 1.32433 1.32830 1.33594 1.34255 1.34766 1.35164 1.36531 1.36945 1.37606 1.38202 1.38643 1.40937 1.41789 1.41919 1.43011 1.43328 1.43452 1.44385 1.45338 1.45853 1.47144 1.47679 1.48568 1.49781 1.49971 1.51162 1.51595 1.52226 1.53025 1.53064 1.53220 1.53390 1.53841 1.54482 1.54611 1.55105 1.55684 1.55853 1.56192 1.56465 1.56567 1.56875 1.57509 1.57794 1.57949 1.58331 1.58670 1.58883 1.59180 1.59965 1.60192 1.60623 1.60820 1.61076 1.61460 1.61635 1.62051 1.62123 1.62390 1.62846 1.62987 1.63772 1.64023 1.64226 1.64404 1.64968 1.65787 1.66492 1.66596 1.66993 1.67149 1.67978 1.68247 1.68598 1.68842 1.69349 1.69472 1.70047 1.70279 1.70533 1.70828 1.71287 1.71598 1.72141 1.72635 1.73032 1.73371 1.73940 1.74451 1.74777 1.75509 1.76421 1.77302 1.77822 1.78121 1.79420 1.80057 1.80989 1.81453 1.81881 1.82855 1.83574 1.83877 1.84577 1.85625 1.85970 1.87109 1.87338 1.87536 1.88035 1.88739 1.88912 1.89596 1.90149 1.90646 1.92007 1.92406 1.92689 1.93322 1.93746 1.94022 1.94863 1.95410 1.96489 1.97191 1.97455 1.98490 1.99218 2.00258 2.01081 2.01456 2.02179 2.04046 2.05201 2.05470 2.06198 2.06443 2.08002 2.08316 2.08704 2.09850 2.10765 2.11369 2.12428 2.12473 2.13214 2.14334 2.14568 2.15179 2.15377 2.15467 2.16097 2.16628 2.17124 2.17785 2.18245 2.18707 2.18947 2.20000 2.20506 2.21055 2.21711 2.22340 2.23530 2.23629 2.25125 2.25351 2.25743 2.27171 2.27472 2.28330 2.28961 2.29513 2.30068 2.30581 2.31253 2.31440 2.32003 2.34550 2.35176 2.35628 2.36445 2.39351 2.40817 2.41248 2.41625 2.42960 2.44879 2.45276 2.45898 2.46161 2.46846 2.46966 2.47511 2.48490 2.48760 2.49235 2.50318 2.50874 2.51746 2.52370 2.53548 2.54406 2.55319 2.59044 2.59303 2.60218 2.61619 2.61993 2.63897 2.64170 2.65187 2.65754 2.70025 2.73101 2.73913 2.74652 2.83998 28.03567 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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.142023 -0.140248 0.053339 -0.015818 0.081555 0.070163 -0.184559 -0.008424 0.089431 0.081102 -0.269335 -0.277512 0.198532 -0.215592 0.023845 0.002120 0.017906 0.058261 -0.007132 0.011371 0.011320 -0.209191 0.051323 -0.196798 0.030944 -0.019168 0.026193 0.008304 -0.014640 0.087535 0.028825 -0.003442 0.009952 0.011311 0.006328 0.023731 0.057055 0.001980 0.014946 0.011952 -0.009535 0.100199 0.031283 0.006205 0.028189 0.051827 -0.010726 0.011077 0.011907 -0.019256 0.008466 0.024284 0.010136 0.029563 0.020013 -0.008687 0.022260 0.010542 -0.022085 0.015638 0.012200 -0.008215 0.008302 0.026923 -0.00000 -2.5237 0.6069 1.6650 3.0838 -196.1111 -195.2853 -193.9368 7.6781 4.2818 6.9658 -1.0000 -0.1742 1.1742 7.6781 4.2818 6.9658 -169.5010 134.8814 270.7177 -74.2082 57.7966 88.6440 -64.7189 -1.2573 75.8035 -5.6161 -5183.2294 -4776.6398 -5431.6085 45.1019 69.1378 50.7150 -3.9338 85.8068 150.0162 -1682.9937 -1759.7400 -1626.4063 -7.7239 32.0967 4.1143 GINC-C10-24 JEK003 2023-02-24T00:00:00.000 0 Step 3 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1 Version=ES64L-G16RevC.01 HF=-2178.6738406 RMSD=8.258e-10 Dipole=-0.992908,0.2387585,0.6550717 Quadrupole=-0.7434749,-0.1295419,0.8730167,5.7084491,3.1833777,5.1788921 PG=C01 [X(C21H39Cl2P1Ru1)] 0 -0.264 -1.5637 -3.6045 0 -0.1277 -2.7833 -3.514 0 -0.7916 -2.8144 -4.4125 0 -0.635 -2.9674 -2.1336 0 -0.249 -3.8376 -1.5775 0 -1.6938 -2.7247 -1.9449 0 0.7326 -1.382 -2.1484 0 1.3134 -2.9463 -3.6041 0 1.8029 -3.7402 -3.0244 0 1.8223 -2.6107 -4.522 0 2.0676 -2.6155 -0.64 0 0.3121 0.5158 -3.5229 0 0.278 -0.0495 -0.2066 0 1.7015 1.1038 0.265 0 1.2423 1.9285 0.8576 0 -1.0144 2.4749 -0.8783 0 -0.2322 2.9971 -0.2915 0 -0.6513 2.4038 -1.9239 0 -2.3163 3.2907 -0.8412 0 -2.635 3.4293 0.2175 0 -2.1315 4.3063 -1.2493 0 -0.0183 -1.0136 1.3804 0 0.9626 -1.5156 1.5222 0 -1.2512 1.0569 -0.3319 0 -1.5826 1.16 0.7263 0 -3.4389 2.5933 -1.619 0 -3.1567 2.5394 -2.6942 0 -4.3758 3.1861 -1.5647 0 -2.3722 0.3514 -1.1175 0 -2.0316 0.2187 -2.1658 0 -2.5509 -0.6642 -0.7111 0 -3.6691 1.173 -1.0894 0 -4.4533 0.6575 -1.6825 0 -4.0501 1.2277 -0.0439 0 2.7874 0.431 1.128 0 2.3596 0.0189 2.0625 0 3.2093 -0.4303 0.5687 0 3.4604 2.6923 -0.6558 0 3.9077 3.0916 -1.5896 0 3.0187 3.5641 -0.1208 0 2.3447 1.6984 -1.0022 0 2.7678 0.8607 -1.6028 0 1.5872 2.1735 -1.6516 0 -1.0658 -2.1287 1.2443 0 -2.0727 -1.6841 1.0802 0 -0.8308 -2.7508 0.3618 0 3.9032 1.4271 1.4797 0 3.4815 2.2391 2.1157 0 4.6748 0.9171 2.0935 0 4.5327 2.0445 0.2262 0 5.3112 2.7849 0.5054 0 5.0471 1.2457 -0.3539 0 -0.3158 -0.144 2.6147 0 -1.3102 0.342 2.5007 0 0.4236 0.6756 2.7211 0 -0.3361 -1.0074 3.8865 0 0.6797 -1.4317 4.0518 0 -0.5618 -0.3741 4.7699 0 -1.3525 -2.1502 3.7681 0 -2.3782 -1.7186 3.7148 0 -1.327 -2.7864 4.6772 0 -1.096 -2.9935 2.5131 0 -1.8667 -3.7862 2.4137 0 -0.1173 -3.5146 2.6103 Gaussian 16 GINC-C10-24 JEK003 Step 4 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ ES64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen FTS #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE# IOP(1/8=2) # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # OPT=(RECALCFC=30,MAXCYCLES=150,TS,NOLINEAR,NOEIGENTEST,TIGHT) # CPHF=(GRID=FINEGRID) # SCF=(VSHIFT=300,CONVER=9,NOSYM,MAXCYCLE=250,NOVARACC) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.264,-1.5637,-3.6045;-.1277,-2.7833,-3.514;-.7916,-2.8144,-4.4125;-.635,-2.9674,-2.1336;-.249,-3.8376,-1.5775;-1.6938,-2.7247,-1.9449;.7326,-1.382,-2.1484;1.3134,-2.9463,-3.6041;1.8029,-3.7402,-3.0244;1.8223,-2.6107,-4.522;2.0676,-2.6155,-.64;.3121,.5158,-3.5229;.278,-.0495,-.2066;1.7015,1.1038,.265;1.2423,1.9285,.8576;-1.0144,2.4749,-.8783;-.2322,2.9971,-.2915;-.6513,2.4038,-1.9239;-2.3163,3.2907,-.8412;-2.635,3.4293,.2175;-2.1315,4.3063,-1.2493;-.0183,-1.0136,1.3804;.9626,-1.5156,1.5222;-1.2512,1.0569,-.3319;-1.5826,1.16,.7263;-3.4389,2.5933,-1.619;-3.1567,2.5394,-2.6942;-4.3758,3.1861,-1.5647;-2.3722,.3514,-1.1175;-2.0316,.2187,-2.1658;-2.5509,-.6642,-.7111;-3.6691,1.173,-1.0894;-4.4533,.6575,-1.6825;-4.0501,1.2277,-.0439;2.7874,.431,1.128;2.3596,.0189,2.0625;3.2093,-.4303,.5687;3.4604,2.6923,-.6558;3.9077,3.0916,-1.5896;3.0187,3.5641,-.1208;2.3447,1.6984,-1.0022;2.7678,.8607,-1.6028;1.5872,2.1735,-1.6516;-1.0658,-2.1287,1.2443;-2.0727,-1.6841,1.0802;-.8308,-2.7508,.3618;3.9032,1.4271,1.4797;3.4815,2.2391,2.1157;4.6748,.9171,2.0935;4.5327,2.0445,.2262;5.3112,2.7849,.5054;5.0471,1.2457,-.3539;-.3158,-.144,2.6147;-1.3102,.342,2.5007;.4236,.6756,2.7211;-.3361,-1.0074,3.8865;.6797,-1.4317,4.0518;-.5618,-.3741,4.7699;-1.3525,-2.1502,3.7681;-2.3782,-1.7186,3.7148;-1.327,-2.7864,4.6772;-1.096,-2.9935,2.5131;-1.8667,-3.7862,2.4137;-.1173,-3.5146,2.6103; NPROCSHARED=40 MEM=171000MB CHK=RuCl2triCyclohexylphosphene_Z #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/5=1,6=150,7=10,8=2,10=4,11=1,18=20,19=1,26=4,29=2,38=1,71=30/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,71=2,74=1009,75=-5,116=-2,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=9,7=250,10=300,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1,60=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=150,7=10,8=2,10=4,11=1,18=20,19=1,26=4,71=30/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,25=1,30=1,71=2,74=1009,75=-5,82=7,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=9,7=250,10=300,38=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1,60=4/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=150,7=10,8=2,11=1,18=20,19=1,26=4,71=30/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Step 4 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 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 1 12 1 12 1 1 102 12 1 1 35 35 31 12 1 12 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 101.9037000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 1 0 1 1 0 0 1 1 3 3 1 0 1 0 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 221.7600000 3.6000000 1.0000000 1.0000000 14.2400000 14.2400000 12.9400000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 2 2 2 2 4 4 4 7 7 7 7 8 8 13 13 13 14 14 14 16 16 16 16 19 19 19 22 22 22 24 24 26 26 26 29 29 29 32 32 35 35 35 38 38 38 38 41 41 44 44 44 47 47 47 50 50 53 53 53 56 56 56 59 59 59 62 62 2 7 3 4 7 8 5 6 7 8 11 12 13 9 10 14 22 24 15 35 41 17 18 19 24 20 21 26 23 44 53 25 29 27 28 32 30 31 32 33 34 36 37 47 39 40 41 50 42 43 45 46 62 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 1.2305 1.7738 1.1176 1.4821 2.1374 1.4531 1.1025 1.1025 2.0938 2.2144 2.362 2.3807 2.3985 1.0982 1.1019 1.8918 1.8804 1.8916 1.1145 1.5416 1.5405 1.1085 1.1091 1.5368 1.538 1.1143 1.11 1.5335 1.111 1.536 1.5389 1.1137 1.54 1.1129 1.11 1.5332 1.1102 1.1084 1.5355 1.1102 1.1141 1.1073 1.1102 1.5365 1.1097 1.1142 1.5338 1.5321 1.1142 1.1051 1.1129 1.105 1.5358 1.1143 1.1101 1.5326 1.11 1.1132 1.1127 1.109 1.5373 1.1132 1.1101 1.534 1.1141 1.1099 1.5336 1.1101 1.113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 1 1 1 3 3 3 4 2 2 5 5 6 1 1 1 1 1 2 2 2 4 4 4 4 8 8 11 11 12 2 2 7 7 9 7 7 7 14 14 22 13 13 13 15 15 35 17 17 17 18 18 19 16 16 16 20 20 21 13 13 13 23 23 44 13 13 13 16 16 25 19 19 19 27 27 28 24 24 24 30 30 31 26 26 26 29 29 33 14 14 14 36 36 37 39 39 39 40 40 41 14 14 14 38 38 42 22 22 22 45 45 46 35 35 35 48 48 49 38 38 38 47 47 51 22 22 22 54 54 55 53 53 53 57 57 58 56 56 56 60 60 61 44 44 44 59 59 63 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 59 59 59 59 59 59 62 62 62 62 62 62 3 4 8 4 7 8 8 5 6 6 7 7 4 8 11 12 13 11 12 13 8 11 12 13 11 12 12 13 13 9 10 9 10 10 14 22 24 22 24 24 15 35 41 35 41 41 18 19 24 19 24 24 20 21 26 21 26 26 23 44 53 44 53 53 16 25 29 25 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 33 34 33 34 34 36 37 47 37 47 47 40 41 50 41 50 50 38 42 43 42 43 43 45 46 62 46 62 62 48 49 50 49 50 50 47 51 52 51 52 52 54 55 56 55 56 56 57 58 59 58 59 59 60 61 62 61 62 62 59 63 64 63 64 64 84.4136 98.8411 102.5018 122.8188 140.4423 122.4232 112.5362 116.6143 117.4361 115.0652 111.8717 117.5026 63.9771 62.3132 142.0252 60.5596 127.9517 107.0451 94.7414 143.6276 68.9651 88.2368 119.4926 106.9261 84.4136 103.2926 152.2313 83.1216 89.4885 119.3692 118.3935 106.2958 116.975 117.0047 113.4463 115.3596 115.1212 102.7527 105.5593 103.2031 105.8801 113.7983 110.1466 108.3911 108.893 109.5629 107.3508 109.567 110.7876 109.5187 109.0398 110.5128 109.345 109.6194 111.4995 106.4468 109.2141 110.5789 101.5526 113.885 114.6872 106.5825 108.8836 110.4549 115.9974 103.4013 110.7506 107.34 110.6849 108.091 109.0516 110.4996 110.855 106.6871 109.0819 110.5542 108.2478 110.4925 111.122 106.6278 109.8984 110.3279 111.2559 110.5894 109.2696 109.7783 109.4074 106.4141 111.2675 108.9189 110.8991 106.4537 109.1869 110.0153 106.3977 109.6524 110.7593 109.0932 109.3825 111.4152 111.5954 108.1657 111.2928 109.4326 110.6546 105.4712 109.8811 109.5391 110.4267 107.432 109.2079 110.3019 109.1614 109.4809 111.8533 106.3946 109.1909 110.5997 110.7143 110.7088 109.0758 110.5517 109.0839 106.5956 109.7195 111.4503 110.4095 106.4331 108.5585 110.1522 108.9572 109.9141 111.3032 106.5466 109.3978 110.5917 108.9721 110.4012 111.2229 106.4036 109.1388 110.5635 111.6984 109.9858 108.5715 110.4767 109.4536 106.498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A149 A150 8 8 7 7 13 13 1 1 -1 -2 190.2649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4855 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 1 1 3 3 8 8 3 3 3 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 1 1 4 4 11 11 12 12 1 1 1 2 2 2 4 4 4 11 11 11 12 12 12 7 7 7 22 22 22 24 24 24 7 7 7 14 14 14 24 24 24 7 7 7 14 14 14 22 22 22 13 13 13 15 15 15 41 41 41 13 13 13 15 15 15 35 35 35 17 17 17 18 18 18 24 24 24 17 17 17 18 18 18 19 19 19 16 16 16 20 20 20 21 21 21 13 13 13 23 23 23 53 53 53 13 13 13 23 23 23 44 44 44 13 13 13 16 16 16 25 25 25 19 19 19 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 14 14 14 36 36 36 37 37 37 39 39 39 40 40 40 50 50 50 39 39 39 40 40 40 41 41 41 22 22 22 45 45 45 46 46 46 35 35 35 48 48 48 49 49 49 22 22 22 54 54 54 55 55 55 53 53 53 57 57 57 58 58 58 56 56 56 60 60 60 61 61 61 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 53 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 44 44 44 44 44 44 44 44 44 53 53 53 53 53 53 53 53 53 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 47 47 47 47 47 47 47 47 47 41 41 41 41 41 41 41 41 41 50 50 50 50 50 50 50 50 50 62 62 62 62 62 62 62 62 62 50 50 50 50 50 50 50 50 50 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 62 62 62 62 62 62 62 62 62 5 6 5 6 5 6 11 12 13 9 10 9 10 9 10 1 8 11 12 13 1 8 11 12 13 9 10 9 10 9 10 9 10 14 22 24 14 22 24 14 22 24 14 22 24 14 22 24 15 35 41 15 35 41 15 35 41 23 44 53 23 44 53 23 44 53 16 25 29 16 25 29 16 25 29 36 37 47 36 37 47 36 37 47 38 42 43 38 42 43 38 42 43 20 21 26 20 21 26 20 21 26 13 25 29 13 25 29 13 25 29 27 28 32 27 28 32 27 28 32 45 46 62 45 46 62 45 46 62 54 55 56 54 55 56 54 55 56 30 31 32 30 31 32 30 31 32 29 33 34 29 33 34 29 33 34 26 33 34 26 33 34 26 33 34 48 49 50 48 49 50 48 49 50 14 42 43 14 42 43 14 42 43 47 51 52 47 51 52 47 51 52 59 63 64 59 63 64 59 63 64 38 51 52 38 51 52 38 51 52 57 58 59 57 58 59 57 58 59 60 61 62 60 61 62 60 61 62 44 63 64 44 63 64 44 63 64 -153.314 64.121 117.6552 -24.9098 -45.7526 171.6825 -178.3926 -15.8203 79.7754 145.1894 -61.1116 -123.5091 30.1899 39.9739 -166.3271 146.2448 77.7275 -6.9646 171.4832 -89.2284 -77.3975 -145.9148 129.3931 -52.1591 47.1293 -150.5485 76.6381 -79.7594 147.4271 10.4979 -122.3155 163.4246 30.6111 -127.9759 113.871 -6.2219 -174.3615 67.4854 -52.6075 162.1592 44.0061 -76.0868 76.1218 -42.0313 -162.1241 -77.0498 164.7971 44.7042 156.7512 -84.3042 39.173 -78.0224 40.9223 164.3994 29.8023 148.747 -87.7759 63.0811 -51.0672 -179.6911 -60.8868 -175.0351 56.341 -170.4949 75.3569 -53.267 -90.6565 152.1453 36.5741 35.2687 -81.9295 162.4993 142.7675 25.5693 -90.0019 -57.8626 59.1833 -179.6069 59.6395 176.6854 -62.1048 178.3434 -64.6107 56.5991 177.2506 -62.3207 53.096 61.5535 -178.0178 -62.6011 -56.8392 63.5895 179.0062 -58.0354 58.3052 -178.9103 -175.5384 -59.1977 63.5867 64.3178 -179.3416 -56.5572 -54.7045 60.2822 178.0323 63.2296 178.2163 -64.0337 -176.3397 -61.353 56.397 -64.1494 178.8863 55.9612 174.8993 57.935 -64.9901 58.0841 -58.8802 178.1947 -67.8346 49.9637 171.6347 -178.9591 -61.1608 60.5102 62.9102 -179.2915 -57.6206 68.7126 -48.9146 -171.676 -178.3212 64.0515 -58.7099 -61.6089 -179.2361 58.0025 -65.6399 50.7761 173.5925 64.4573 -179.1267 -56.3103 -178.253 -61.8371 60.9794 -55.3837 -177.659 65.5263 64.7088 -57.5665 -174.3811 -178.2772 59.4475 -57.3672 55.8431 178.5863 -64.986 -63.947 58.7962 175.2239 178.7543 -58.5025 57.9252 64.337 -179.5674 -56.6135 -58.6178 57.4778 -179.5682 -175.1011 -59.0056 63.9484 179.3883 59.7049 -56.0989 -64.4548 175.8618 60.058 56.4088 -63.2746 -179.0783 -176.9577 60.0726 -56.9162 66.0805 -56.8893 -173.878 -54.6137 -177.5835 65.4278 56.0168 179.0653 -64.7687 -64.916 58.1325 174.2985 177.2356 -59.7158 56.4502 55.0304 178.0912 -65.0062 -65.9029 57.1579 174.0605 177.3471 -59.5921 57.3105 64.1862 -179.4086 -56.5357 -175.5034 -59.0982 63.7747 -59.3306 57.0746 179.9475 -65.6613 177.8213 54.6977 173.876 57.3586 -65.765 56.8218 -59.6956 177.1809 -54.5291 -177.298 65.7409 65.7314 -57.0375 -173.9986 -177.5596 59.6715 -57.2896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 84 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00659 0.00025 0.00386 0.00403 0.00416 0.00423 0.00429 0.00446 0.00448 0.00494 0.00503 0.00520 0.00777 0.00802 0.00898 0.01072 0.01114 0.01298 0.01365 0.01399 0.01409 0.01422 0.01460 0.01526 0.01627 0.01766 0.01816 0.01892 0.02280 0.02460 0.02637 0.02694 0.02910 0.03137 0.03177 0.03202 0.03272 0.03304 0.03359 0.03382 0.03436 0.03475 0.03482 0.03519 0.03522 0.03530 0.03536 0.03540 0.03558 0.03576 0.03598 0.03600 0.03607 0.03613 0.03640 0.03848 0.03938 0.04037 0.04292 0.04311 0.04411 0.04482 0.04544 0.04594 0.04650 0.04662 0.04900 0.05113 0.05147 0.05250 0.05620 0.05626 0.05675 0.05732 0.05849 0.05986 0.06052 0.06188 0.06284 0.06332 0.06439 0.06472 0.06491 0.06532 0.06567 0.06659 0.06712 0.06791 0.06928 0.07018 0.07109 0.07175 0.07279 0.07370 0.07430 0.07456 0.07510 0.08014 0.09411 0.09573 0.09597 0.09613 0.09935 0.10278 0.10363 0.10454 0.10711 0.11366 0.11861 0.12166 0.12417 0.13780 0.13855 0.14425 0.15022 0.15130 0.15617 0.17133 0.17587 0.17803 0.18523 0.18836 0.19152 0.20056 0.20626 0.20816 0.21558 0.22866 0.24096 0.24400 0.24514 0.24680 0.24761 0.24841 0.25241 0.25408 0.25520 0.27390 0.27404 0.27465 0.27530 0.27664 0.27693 0.28785 0.28942 0.29066 0.29363 0.30012 0.30902 0.30967 0.30996 0.31046 0.31082 0.31203 0.31208 0.31211 0.31296 0.31321 0.31346 0.31350 0.31399 0.31507 0.31877 0.31901 0.31914 0.31937 0.31962 0.31969 0.31973 0.32026 0.32062 0.32094 0.32222 0.32272 0.32332 0.32375 0.32579 0.32619 0.32756 0.32977 0.33239 0.33325 0.33554 0.33794 0.34262 0.34849 7.066209597e-13 0.00000000e+00 Linear search 1 2 0.00003043 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 3.09004 3.16744 2.09944 2.75782 4.07920 2.68864 2.08500 2.08420 3.95183 4.29654 4.47371 4.70203 4.51601 2.07443 2.08097 3.57187 3.54540 3.56502 2.10444 2.90996 2.91625 2.09501 2.09496 2.90378 2.90851 2.10545 2.09755 2.89806 2.09907 2.90379 2.90573 2.10426 2.91185 2.10336 2.09755 2.89761 2.09702 2.09439 2.90156 2.09757 2.10534 2.09341 2.09891 2.90336 2.09697 2.10497 2.89797 2.89556 2.11761 2.09112 2.10228 2.08931 2.90180 2.10554 2.09738 2.89668 2.09736 2.10347 2.10257 2.09692 2.90521 2.10364 2.09783 2.89980 2.10524 2.09754 2.89932 2.09760 2.10306 1.27987 1.69693 1.63965 2.09627 2.14604 2.10028 2.08108 2.05517 2.04442 2.00593 1.90401 2.06891 1.31427 1.17186 2.59635 0.71097 2.20355 1.79033 1.55256 2.53867 1.20963 1.54201 1.84641 1.87526 1.43632 1.79510 2.89465 1.46213 1.59477 2.10980 2.06244 1.75872 2.10540 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.09005 3.16744 2.09944 2.75781 4.07920 2.68864 2.08500 2.08420 3.95183 4.29655 4.47371 4.70203 4.51601 2.07443 2.08097 3.57187 3.54540 3.56502 2.10444 2.90996 2.91625 2.09501 2.09496 2.90378 2.90851 2.10545 2.09755 2.89806 2.09907 2.90379 2.90573 2.10426 2.91185 2.10336 2.09755 2.89761 2.09702 2.09439 2.90156 2.09757 2.10534 2.09341 2.09891 2.90336 2.09697 2.10497 2.89797 2.89556 2.11761 2.09112 2.10228 2.08931 2.90180 2.10554 2.09739 2.89668 2.09736 2.10347 2.10257 2.09692 2.90521 2.10364 2.09783 2.89980 2.10524 2.09754 2.89932 2.09760 2.10306 1.27987 1.69693 1.63965 2.09627 2.14604 2.10028 2.08108 2.05517 2.04442 2.00593 1.90401 2.06891 1.31428 1.17186 2.59635 0.71097 2.20355 1.79033 1.55257 2.53866 1.20963 1.54202 1.84641 1.87526 1.43632 1.79511 2.89464 1.46213 1.59477 2.10980 2.06244 1.75871 2.10541 2.04472 1.87672 2.03704 2.05763 1.81985 1.84061 1.80938 1.87911 1.99229 1.87081 1.89472 1.90511 1.92004 1.86955 1.91332 1.93265 1.90745 1.91187 1.92798 1.90749 1.91408 1.94533 1.85804 1.90604 1.93068 1.76846 1.98458 2.00799 1.85747 1.89970 1.93064 2.02182 1.80867 1.93324 1.86711 1.93710 1.88561 1.90377 1.92792 1.93525 1.86162 1.90424 1.92928 1.89431 1.92826 1.93826 1.85902 1.91758 1.92452 1.94302 1.93016 1.90603 1.91607 1.90897 1.85752 1.93447 1.90197 1.93758 1.86211 1.90926 1.91694 1.85772 1.91587 1.93563 1.89864 1.90930 1.94430 1.95738 1.88448 1.93923 1.90080 1.93152 1.84602 1.91804 1.91266 1.92222 1.87530 1.90508 1.92998 1.90826 1.91088 1.94997 1.85758 1.90567 1.92910 1.93271 1.92959 1.90458 1.92988 1.90433 1.86107 1.91536 1.94386 1.92354 1.85809 1.89532 1.92600 1.90128 1.91965 1.94187 1.85997 1.90942 1.92963 1.90120 1.92561 1.94445 1.85673 1.90422 1.92923 1.94821 1.92046 1.89454 1.92735 1.91178 1.85906 3.37541 3.04483 -2.51318 1.26365 2.46296 -0.04340 -0.79135 2.98547 -3.06954 -0.07226 1.51434 2.37530 -1.16000 -2.63423 0.11366 0.62036 -2.91494 2.71026 1.47597 0.03807 -3.09568 -1.40965 -1.23231 -2.46660 2.37868 -0.75507 0.93097 -2.96453 1.03699 -1.52924 2.47228 0.06162 -2.22005 2.96932 0.68765 -1.91579 2.33171 0.15960 -3.09252 1.15499 -1.01713 2.89612 0.86043 -1.31168 1.38999 -0.64570 -2.81781 -1.51904 2.72846 0.55635 2.63420 -1.54431 0.58655 -1.47562 0.62905 2.75992 0.42443 2.52910 -1.62321 1.07333 -0.91216 3.11901 -0.99344 -2.97893 1.05224 -2.91638 1.38132 -0.87070 -1.45717 2.78703 0.76875 0.63715 -1.40183 2.86308 2.54474 0.50575 -1.51252 -1.08371 0.96039 3.07384 1.01224 3.05634 -1.11339 3.09585 -1.14324 0.97022 -3.14026 -1.04603 0.97092 1.11239 -3.07657 -1.05962 -0.96487 1.12936 -3.13688 -1.01152 1.01919 -3.11997 -3.05565 -1.02494 1.11908 1.12287 -3.12961 -0.98559 -0.95665 1.04936 3.10253 1.10151 3.10752 -1.12250 -3.07966 -1.07364 0.97952 -1.11682 3.12557 0.98059 3.05706 1.01626 -1.12872 1.01767 -1.02313 3.11507 -1.20535 0.85158 2.97844 -3.13699 -1.08006 1.04680 1.08531 -3.14094 -1.01408 1.21121 -0.84182 -2.98551 -3.10211 1.12804 -1.01564 -1.06721 -3.12024 1.01926 -1.13747 0.89480 3.03603 1.13403 -3.11688 -0.97565 -3.10729 -1.07502 1.06621 -0.96945 -3.10452 1.14021 1.12767 -1.00739 -3.04585 -3.11365 1.03447 -1.00399 0.96986 3.11304 -1.13808 -1.12605 1.01712 3.04920 3.11325 -1.02676 1.00531 1.12031 -3.13410 -0.99119 -1.01998 1.00880 -3.13148 -3.05825 -1.02947 1.11344 3.11510 1.03040 -0.99181 -1.14179 3.05669 1.03448 0.96422 -1.12048 3.14049 -3.09389 1.04415 -0.99743 1.14542 -0.99973 -3.04131 -0.95433 -3.09948 1.14213 0.97884 3.12508 -1.13001 -1.12835 1.01788 3.04599 3.09540 -1.04156 0.98655 0.97427 3.11925 -1.12234 -1.13873 1.00626 3.04785 3.10676 -1.03144 1.01015 1.12148 -3.12909 -0.98488 -3.06312 -1.03050 1.11371 -1.03265 0.99997 -3.13900 -1.14957 3.10158 0.95189 3.03205 1.00002 -1.14967 0.98890 -1.04313 3.09036 -0.95104 -3.09334 1.14773 1.14865 -0.99366 -3.03578 -3.09866 1.04222 -0.99990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000166 0.000030 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.883950e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 2 2 2 2 4 4 4 7 7 7 7 8 8 13 13 13 14 14 14 16 16 16 16 19 19 19 22 22 22 24 24 26 26 26 29 29 29 32 32 35 35 35 38 38 38 38 41 41 44 44 44 47 47 47 50 50 53 53 53 56 56 56 59 59 59 62 62 2 7 3 4 7 8 5 6 7 8 11 12 13 9 10 14 22 24 15 35 41 17 18 19 24 20 21 26 23 44 53 25 29 27 28 32 30 31 32 33 34 36 37 47 39 40 41 50 42 43 45 46 62 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 1.6352 1.6761 1.111 1.4594 2.1586 1.4228 1.1033 1.1029 2.0912 2.2736 2.3674 2.4882 2.3898 1.0977 1.1012 1.8902 1.8761 1.8865 1.1136 1.5399 1.5432 1.1086 1.1086 1.5366 1.5391 1.1142 1.11 1.5336 1.1108 1.5366 1.5376 1.1135 1.5409 1.113 1.11 1.5333 1.1097 1.1083 1.5354 1.11 1.1141 1.1078 1.1107 1.5364 1.1097 1.1139 1.5335 1.5323 1.1206 1.1066 1.1125 1.1056 1.5356 1.1142 1.1099 1.5329 1.1099 1.1131 1.1126 1.1096 1.5374 1.1132 1.1101 1.5345 1.114 1.11 1.5343 1.11 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 1 1 1 3 3 3 4 2 2 5 5 6 1 1 1 1 1 2 2 2 4 4 4 4 8 8 11 11 12 2 2 7 7 9 7 7 7 14 14 22 13 13 13 15 15 35 17 17 17 18 18 19 16 16 16 20 20 21 13 13 13 23 23 44 13 13 13 16 16 25 19 19 19 27 27 28 24 24 24 30 30 31 26 26 26 29 29 33 14 14 14 36 36 37 39 39 39 40 40 41 14 14 14 38 38 42 22 22 22 45 45 46 35 35 35 48 48 49 38 38 38 47 47 51 22 22 22 54 54 55 53 53 53 57 57 58 56 56 56 60 60 61 44 44 44 59 59 63 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 59 59 59 59 59 59 62 62 62 62 62 62 3 4 8 4 7 8 8 5 6 6 7 7 4 8 11 12 13 11 12 13 8 11 12 13 11 12 12 13 13 9 10 9 10 10 14 22 24 22 24 24 15 35 41 35 41 41 18 19 24 19 24 24 20 21 26 21 26 26 23 44 53 44 53 53 16 25 29 25 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 33 34 33 34 34 36 37 47 37 47 47 40 41 50 41 50 50 38 42 43 42 43 43 45 46 62 46 62 62 48 49 50 49 50 50 47 51 52 51 52 52 54 55 56 55 56 56 57 58 59 58 59 59 60 61 62 61 62 62 59 63 64 63 64 64 73.3309 97.2269 93.9453 120.1073 122.9591 120.3372 119.2369 117.7528 117.1368 114.9313 109.0916 118.5398 75.3024 67.1426 148.7597 40.7357 126.2542 102.5785 88.9554 145.4548 69.3066 88.3509 105.7912 107.4447 82.2952 102.8519 165.851 83.7739 91.3739 120.8824 118.1692 100.767 120.6308 117.1539 107.5271 116.714 117.8939 104.2701 105.4588 103.6699 107.6654 114.1504 107.1891 108.5592 109.155 110.0103 107.1173 109.625 110.7324 109.2886 109.542 110.4651 109.2912 109.6685 111.4593 106.4578 109.2082 110.6197 101.3254 113.7082 115.0496 106.4251 108.8449 110.6173 115.8415 103.6291 110.7667 106.9777 110.9874 108.0378 109.0779 110.4619 110.8818 106.6632 109.1046 110.5393 108.5357 110.4809 111.0541 106.5141 109.8693 110.267 111.3266 110.5898 109.2075 109.7828 109.3759 106.4282 110.8367 108.9748 111.015 106.6909 109.3928 109.8322 106.4397 109.7712 110.9036 108.7842 109.3946 111.4004 112.1497 107.9727 111.1094 108.9076 110.6681 105.7695 109.8957 109.5871 110.1353 107.4467 109.1529 110.5795 109.3352 109.4851 111.725 106.4315 109.1868 110.529 110.736 110.5576 109.1243 110.5738 109.11 106.6315 109.7423 111.3752 110.2106 106.4608 108.594 110.3517 108.9351 109.9881 111.2607 106.5684 109.4016 110.5594 108.9306 110.3292 111.4091 106.3826 109.1035 110.5369 111.624 110.0342 108.5494 110.4288 109.5371 106.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A149 8 7 13 1 -1 193.3968 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 1 1 3 3 8 8 3 3 3 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 1 1 4 4 11 11 12 12 1 1 1 2 2 2 4 4 4 11 11 11 12 12 12 7 7 7 22 22 22 24 24 24 7 7 7 14 14 14 24 24 24 7 7 7 14 14 14 22 22 22 13 13 13 15 15 15 41 41 41 13 13 13 15 15 15 35 35 35 17 17 17 18 18 18 24 24 24 17 17 17 18 18 18 19 19 19 16 16 16 20 20 20 21 21 21 13 13 13 23 23 23 53 53 53 13 13 13 23 23 23 44 44 44 13 13 13 16 16 16 25 25 25 19 19 19 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 14 14 14 36 36 36 37 37 37 39 39 39 40 40 40 50 50 50 39 39 39 40 40 40 41 41 41 22 22 22 45 45 45 46 46 46 35 35 35 48 48 48 49 49 49 22 22 22 54 54 54 55 55 55 53 53 53 57 57 57 58 58 58 56 56 56 60 60 60 61 61 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 53 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 44 44 44 44 44 44 44 44 44 53 53 53 53 53 53 53 53 53 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 47 47 47 47 47 47 47 47 47 41 41 41 41 41 41 41 41 41 50 50 50 50 50 50 50 50 50 62 62 62 62 62 62 62 62 62 50 50 50 50 50 50 50 50 50 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 62 62 62 62 62 62 62 62 5 6 5 6 5 6 11 12 13 9 10 9 10 9 10 1 8 11 12 13 1 8 11 12 13 9 10 9 10 9 10 9 10 14 22 24 14 22 24 14 22 24 14 22 24 14 22 24 15 35 41 15 35 41 15 35 41 23 44 53 23 44 53 23 44 53 16 25 29 16 25 29 16 25 29 36 37 47 36 37 47 36 37 47 38 42 43 38 42 43 38 42 43 20 21 26 20 21 26 20 21 26 13 25 29 13 25 29 13 25 29 27 28 32 27 28 32 27 28 32 45 46 62 45 46 62 45 46 62 54 55 56 54 55 56 54 55 56 30 31 32 30 31 32 30 31 32 29 33 34 29 33 34 29 33 34 26 33 34 26 33 34 26 33 34 48 49 50 48 49 50 48 49 50 14 42 43 14 42 43 14 42 43 47 51 52 47 51 52 47 51 52 59 63 64 59 63 64 59 63 64 38 51 52 38 51 52 38 51 52 57 58 59 57 58 59 57 58 59 60 61 62 60 61 62 60 61 62 44 63 64 44 63 64 44 63 -143.9947 72.4014 141.1172 -2.4867 -45.3413 171.0547 -175.8719 -4.1402 86.7652 136.0948 -66.463 -150.9298 6.5124 35.5439 -167.0139 155.2864 84.5669 2.181 -177.3696 -80.7667 -70.6062 -141.3257 136.2883 -43.2622 53.3406 -169.855 59.4151 -87.6192 141.6509 3.5303 -127.1996 170.1298 39.3999 -109.7678 133.5963 9.1428 -177.1892 66.1749 -58.2787 165.9342 49.2983 -75.1553 79.6397 -36.9962 -161.4498 -87.0359 156.3282 31.8747 150.9269 -88.4843 33.6055 -84.5486 36.0402 158.13 24.3166 144.9055 -93.0048 61.498 -52.2622 178.7064 -56.9184 -170.6785 60.29 -167.0947 79.1451 -49.8863 -83.4882 159.6865 44.0477 36.5068 -80.3185 164.0427 145.8037 28.9784 -86.6604 -62.0926 55.0256 176.1177 57.9967 175.1149 -63.793 177.3789 -65.5029 55.5891 -179.9234 -59.9327 55.6298 63.7354 -176.2738 -60.7113 -55.2826 64.7081 -179.7294 -57.9557 58.3954 -178.7613 -175.0757 -58.7246 64.1187 64.3357 -179.3132 -56.4699 -54.8123 60.124 177.7616 63.1114 178.0477 -64.3147 -176.4515 -61.5152 56.1224 -63.9889 179.0819 56.1835 175.1569 58.2277 -64.6708 58.3082 -58.621 178.4805 -69.0615 48.7919 170.6521 -179.7363 -61.8829 59.9773 62.1839 -179.9627 -58.1025 69.3972 -48.2327 -171.0569 -177.7379 64.6322 -58.192 -61.1463 -178.7762 58.3996 -65.172 51.2684 173.952 64.9755 -178.5842 -55.9005 -178.0344 -61.5941 61.0896 -55.5455 -177.8758 65.3292 64.6109 -57.7194 -174.5143 -178.3992 59.2705 -57.5244 55.5688 178.3637 -65.2071 -64.5181 58.2768 174.706 178.376 -58.8291 57.6001 64.1887 -179.5708 -56.7911 -58.4406 57.8 -179.4203 -175.2252 -58.9846 63.7951 178.4819 59.0373 -56.827 -65.4199 175.1354 59.2712 55.2454 -64.1992 179.9366 -177.2668 59.8252 -57.1486 65.6277 -57.2803 -174.2541 -54.6788 -177.5869 65.4394 56.0835 179.0536 -64.7446 -64.6498 58.3203 174.522 177.3531 -59.6769 56.5249 55.8217 178.7203 -64.3051 -65.2443 57.6544 174.629 178.0043 -59.0971 57.8775 64.2558 -179.2838 -56.4294 -175.504 -59.0436 63.8108 -59.1663 57.2941 -179.8515 -65.8657 177.7076 54.5392 173.7239 57.2972 -65.8713 56.6598 -59.7669 177.0646 -54.4904 -177.2353 65.7599 65.8126 -56.9323 -173.9371 -177.5402 59.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.1382994467 0.1497496 0.1403287 0.1370684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.169,-1.1215,-3.6277;.17,-2.7542,-3.5375;-.3844,-2.4865,-4.4623;-.5382,-2.8682,-2.2665;-.2378,-3.6798,-1.582;-1.6167,-2.6376,-2.2691;.8211,-1.2885,-2.0927;1.5893,-2.8523,-3.5534;2.1149,-3.5312,-2.8694;2.1209,-2.5511,-4.4695;2.0405,-2.5985,-.543;-.0276,.5035,-3.5959;.2128,-.0301,-.1543;1.6601,1.1129,.2596;1.2442,2.0183,.7571;-1.0545,2.4849,-.8808;-.2442,3.0144,-.3403;-.7265,2.3751,-1.9341;-2.3404,3.3248,-.8346;-2.6206,3.5107,.2276;-2.1532,4.3199,-1.2892;-.0762,-1.0008,1.425;.9227,-1.4597,1.5849;-1.2982,1.0935,-.2698;-1.5895,1.2517,.7933;-3.4995,2.6157,-1.5455;-3.2536,2.5098,-2.6258;-4.4232,3.2286,-1.4879;-2.4607,.3744,-.981;-2.1649,.1805,-2.0328;-2.6455,-.6156,-.5181;-3.7388,1.2245,-.9466;-4.5532,.7007,-1.4893;-4.0821,1.3334,.1077;2.7141,.4835,1.1892;2.2701,.2257,2.1708;3.0696,-.4681,.7401;3.5113,2.459,-.8713;3.9662,2.7073,-1.8525;3.1473,3.4195,-.4405;2.313,1.5243,-1.0768;2.6632,.5927,-1.5918;1.5716,1.9838,-1.7577;-1.0676,-2.1636,1.2629;-2.0928,-1.7662,1.0938;-.7938,-2.7631,.3752;3.9013,1.4356,1.4006;3.5502,2.3512,1.9297;4.6476,.9547,2.0666;4.5486,1.8393,.071;5.3882,2.5442,.2441;4.9852,.9358,-.4108;-.435,-.1509,2.6552;-1.4515,.2833,2.5285;.2606,.7058,2.7717;-.4281,-1.0213,3.9224;.6062,-1.3925,4.1001;-.7002,-.407,4.8062;-1.3813,-2.2156,3.7823;-2.4274,-1.8377,3.7193;-1.3336,-2.8555,4.688;-1.068,-3.0378,2.5254;-1.797,-3.8673,2.4133;-.0655,-3.5096,2.6296; 0.1513642 0.1431891 0.1337440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 608 608 609 609 MxSgAt= 64 MxSgA2= 64. -9.91440 -9.91375 -9.91067 -9.90922 -9.90460 -9.89954 -9.89625 -9.89621 -9.89574 -9.89568 -9.89547 -9.89541 -9.89483 -9.89406 -9.89366 -9.89297 -9.89255 -9.89212 -9.89054 -9.13291 -9.12068 -6.95483 -6.94843 -6.94756 -6.94200 -6.93693 -6.93514 -6.33185 -4.54971 -4.54953 -4.54694 -2.83486 -1.74374 -1.73265 -1.70444 -0.76930 -0.76289 -0.75784 -0.75566 -0.69900 -0.69234 -0.68104 -0.67451 -0.67272 -0.66962 -0.66725 -0.66583 -0.61413 -0.58803 -0.55219 -0.55041 -0.54732 -0.54499 -0.53861 -0.53726 -0.50329 -0.49940 -0.49251 -0.48053 -0.44756 -0.43092 -0.42542 -0.42465 -0.41826 -0.39797 -0.39504 -0.39311 -0.39124 -0.38829 -0.38653 -0.38543 -0.38237 -0.37839 -0.36540 -0.35615 -0.34929 -0.34543 -0.33980 -0.33755 -0.33531 -0.33285 -0.33007 -0.32284 -0.31844 -0.31084 -0.30808 -0.30664 -0.30191 -0.29988 -0.29513 -0.29474 -0.28850 -0.28471 -0.27997 -0.27916 -0.27570 -0.27243 -0.27028 -0.26567 -0.26182 -0.26022 -0.25491 -0.24994 -0.24363 -0.24315 -0.24144 -0.22606 -0.19594 -0.17465 -0.15727 -0.12224 -0.06888 -0.04667 0.00970 0.01432 0.01899 0.02237 0.03321 0.03599 0.04376 0.04653 0.04927 0.05403 0.05934 0.06351 0.07046 0.07427 0.07981 0.08028 0.08606 0.08870 0.09162 0.09254 0.09787 0.10239 0.10392 0.10586 0.10872 0.10960 0.11110 0.11658 0.11771 0.11839 0.12046 0.12399 0.12939 0.13218 0.13500 0.14105 0.14712 0.15046 0.15139 0.15263 0.16367 0.16572 0.16773 0.17168 0.17690 0.17957 0.18365 0.18608 0.19420 0.19655 0.19992 0.20575 0.20770 0.21482 0.21674 0.22201 0.22367 0.22422 0.22677 0.22957 0.23017 0.23217 0.24006 0.24306 0.24743 0.25660 0.26736 0.26898 0.28456 0.30071 0.31154 0.31757 0.33712 0.35072 0.35803 0.36742 0.36857 0.37568 0.38372 0.38844 0.39112 0.39444 0.40213 0.40503 0.40695 0.40987 0.41636 0.42210 0.43066 0.43928 0.44443 0.44912 0.45245 0.46046 0.47138 0.47713 0.48243 0.48918 0.49115 0.49833 0.50354 0.50830 0.51635 0.52366 0.52602 0.53050 0.53486 0.54228 0.54564 0.54731 0.55343 0.55753 0.55888 0.56182 0.56629 0.56825 0.57027 0.57164 0.57460 0.57678 0.57963 0.58285 0.58496 0.59053 0.59241 0.59381 0.59587 0.59854 0.59988 0.60362 0.60608 0.61026 0.61526 0.61611 0.61889 0.62145 0.62378 0.62620 0.62854 0.63023 0.63406 0.63782 0.64007 0.64462 0.64717 0.65146 0.65299 0.65451 0.65846 0.66151 0.66360 0.66646 0.66835 0.67316 0.67880 0.68319 0.69002 0.69275 0.69506 0.70336 0.70647 0.71329 0.71752 0.72157 0.72292 0.72787 0.73309 0.73650 0.74123 0.74691 0.75234 0.75489 0.76639 0.77586 0.78148 0.78460 0.79468 0.80124 0.80930 0.81122 0.81667 0.82102 0.83308 0.84110 0.84208 0.84669 0.85637 0.86066 0.87363 0.88115 0.88772 0.89414 0.89945 0.91446 0.92082 0.93857 0.94548 0.95462 0.95830 0.96314 0.96698 0.96828 0.97581 0.99903 1.00923 1.01750 1.01957 1.03644 1.03877 1.06056 1.06470 1.08523 1.09580 1.09875 1.11008 1.11300 1.11510 1.12840 1.13419 1.14103 1.14307 1.14622 1.15314 1.15680 1.16602 1.17202 1.17920 1.18668 1.20578 1.20591 1.21013 1.22265 1.23223 1.23807 1.25414 1.25556 1.26373 1.26745 1.27002 1.28324 1.28832 1.30522 1.31260 1.31970 1.32433 1.32830 1.33594 1.34255 1.34766 1.35164 1.36531 1.36945 1.37606 1.38202 1.38643 1.40937 1.41789 1.41919 1.43011 1.43328 1.43452 1.44385 1.45338 1.45853 1.47144 1.47679 1.48568 1.49781 1.49971 1.51162 1.51595 1.52226 1.53025 1.53064 1.53220 1.53390 1.53841 1.54482 1.54611 1.55105 1.55684 1.55853 1.56192 1.56465 1.56567 1.56875 1.57509 1.57794 1.57949 1.58331 1.58670 1.58883 1.59180 1.59965 1.60192 1.60623 1.60820 1.61076 1.61460 1.61635 1.62051 1.62123 1.62390 1.62846 1.62987 1.63772 1.64023 1.64226 1.64404 1.64968 1.65787 1.66492 1.66596 1.66993 1.67149 1.67978 1.68247 1.68598 1.68842 1.69349 1.69472 1.70047 1.70279 1.70533 1.70828 1.71287 1.71598 1.72141 1.72635 1.73032 1.73371 1.73940 1.74451 1.74777 1.75509 1.76421 1.77302 1.77822 1.78121 1.79420 1.80057 1.80989 1.81453 1.81881 1.82855 1.83574 1.83878 1.84577 1.85625 1.85970 1.87109 1.87338 1.87536 1.88035 1.88739 1.88912 1.89596 1.90149 1.90646 1.92007 1.92406 1.92689 1.93322 1.93746 1.94022 1.94863 1.95410 1.96489 1.97191 1.97455 1.98490 1.99218 2.00258 2.01081 2.01456 2.02179 2.04046 2.05201 2.05470 2.06198 2.06443 2.08002 2.08316 2.08704 2.09850 2.10765 2.11369 2.12428 2.12473 2.13214 2.14334 2.14568 2.15179 2.15377 2.15467 2.16097 2.16628 2.17124 2.17785 2.18245 2.18707 2.18947 2.20000 2.20506 2.21055 2.21711 2.22340 2.23530 2.23629 2.25125 2.25351 2.25743 2.27171 2.27472 2.28330 2.28961 2.29513 2.30068 2.30581 2.31253 2.31440 2.32003 2.34550 2.35176 2.35628 2.36445 2.39351 2.40817 2.41248 2.41625 2.42960 2.44879 2.45276 2.45898 2.46161 2.46846 2.46966 2.47511 2.48490 2.48760 2.49235 2.50318 2.50874 2.51746 2.52370 2.53548 2.54406 2.55319 2.59044 2.59303 2.60218 2.61619 2.61993 2.63897 2.64170 2.65187 2.65754 2.70025 2.73101 2.73913 2.74652 2.83998 28.03567 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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.142023 -0.140249 0.053339 -0.015818 0.081555 0.070163 -0.184559 -0.008424 0.089431 0.081102 -0.269335 -0.277512 0.198532 -0.215592 0.023845 0.002120 0.017906 0.058261 -0.007132 0.011371 0.011320 -0.209191 0.051323 -0.196798 0.030944 -0.019168 0.026193 0.008304 -0.014640 0.087535 0.028825 -0.003442 0.009952 0.011311 0.006328 0.023731 0.057055 0.001980 0.014946 0.011952 -0.009535 0.100199 0.031283 0.006205 0.028189 0.051827 -0.010726 0.011077 0.011907 -0.019256 0.008466 0.024284 0.010136 0.029563 0.020013 -0.008687 0.022260 0.010542 -0.022085 0.015638 0.012200 -0.008215 0.008302 0.026923 -0.00000 -2.5237 0.6069 1.6650 3.0838 -196.1111 -195.2853 -193.9368 7.6781 4.2818 6.9658 -1.0000 -0.1742 1.1742 7.6781 4.2818 6.9658 -169.5010 134.8814 270.7177 -74.2082 57.7966 88.6440 -64.7189 -1.2573 75.8035 -5.6161 -5183.2295 -4776.6399 -5431.6083 45.1019 69.1378 50.7150 -3.9338 85.8068 150.0163 -1682.9937 -1759.7400 -1626.4062 -7.7239 32.0967 4.1143 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 64 MxSgA2= 64. 1 Using compressed storage, NAtomX= 64. Will process 65 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 44. 29258 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 22413312000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. 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 195 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 189 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 2.18D-01 1.34D-01. AX will form 96 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 5.31D-02 7.63D-02. 189 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 2.31D-04 1.33D-03. 189 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 3.22D-07 4.36D-05. 158 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 9.38D-11 7.43D-07. 14 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 1.44D-14 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 928 with 195 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 590.639 -23.389 660.868 16.121 17.143 668.838 -9.92909506e-01 2.38759807e-01 6.55070874e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 1 6 1 6 1 1 44 6 1 1 17 17 15 6 1 6 1 1 6 1 1 6 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 0.002156973 0.012471492 0.004216721 0.001283545 -0.011841815 0.000856110 -0.000000066 -0.000002027 0.000004055 -0.000003141 -0.000008707 -0.000001912 -0.000003460 -0.000000070 0.000008437 0.000001669 -0.000005239 0.000005055 -0.003493346 -0.000607023 -0.005066972 0.000036721 -0.000062531 0.000058819 -0.000011663 0.000022681 -0.000017330 0.000018319 0.000009252 -0.000035968 0.000003894 -0.000011223 0.000006687 -0.000002694 0.000009010 -0.000005052 -0.000021392 -0.000015261 -0.000004752 0.000049968 -0.000012929 0.000043473 -0.000008527 0.000006390 -0.000000311 0.000025324 0.000004520 0.000030692 -0.000008054 -0.000013013 -0.000014631 0.000008269 -0.000004075 -0.000018247 -0.000063809 0.000001844 -0.000010748 0.000009918 -0.000000898 -0.000031331 -0.000002584 -0.000019273 0.000007223 0.000054618 0.000003326 0.000007928 -0.000039806 0.000019183 -0.000001279 0.000011946 0.000009357 0.000003383 0.000005534 -0.000005318 -0.000007278 0.000049077 0.000029818 0.000052526 0.000003291 -0.000009310 -0.000023488 -0.000006142 -0.000003311 -0.000000075 -0.000017154 0.000061536 -0.000011259 0.000006658 -0.000000642 -0.000007793 -0.000008767 -0.000049182 0.000021403 -0.000034764 -0.000028707 -0.000019285 0.000019857 0.000011381 0.000017289 0.000010141 -0.000000099 -0.000013702 -0.000053191 0.000059171 -0.000025353 -0.000006083 -0.000009774 0.000016075 0.000019788 -0.000037051 -0.000019896 -0.000043949 0.000005637 0.000026636 0.000008568 0.000009399 -0.000016818 0.000014902 -0.000017579 -0.000018895 -0.000000863 -0.000011684 -0.000046151 -0.000004050 0.000017189 0.000014116 0.000007038 -0.000004213 0.000010105 -0.000027025 -0.000020324 -0.000064399 0.000020664 -0.000007312 0.000008055 -0.000007907 0.000019944 0.000032339 0.000026510 0.000020170 0.000041438 -0.000001827 -0.000012432 -0.000011755 -0.000012139 0.000007360 -0.000014097 0.000033122 -0.000018387 -0.000027348 -0.000004514 -0.000000856 0.000008822 -0.000011839 0.000009611 0.000005898 0.000001544 0.000046264 0.000021727 0.000024655 -0.000010152 -0.000005317 -0.000026500 -0.000031038 -0.000009667 -0.000027458 0.000032188 0.000015992 0.000034118 -0.000012786 0.000003413 0.000002625 -0.000003553 -0.000013615 -0.000051922 0.000045543 -0.000049736 0.000038173 -0.000014273 0.000002659 0.000006746 -0.000022847 0.000031382 0.000047935 -0.000005087 0.000039502 -0.000015502 -0.000006210 -0.000004516 -0.000021973 0.000013941 0.000001015 0.012471492 0.001367268 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 64. Will process 65 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 44. 29258 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 22413312000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. 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 195 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 189 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 1.62D-01 1.18D-01. AX will form 96 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.88D-02 5.53D-02. 189 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 2.18D-04 1.29D-03. 189 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 5.46D-07 4.41D-05. 155 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 1.22D-10 8.15D-07. 14 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 1.91D-14 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 925 with 195 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 64. Will process 65 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 44. 29251 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 22413312000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. 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 195 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 189 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 1.54D-01 1.28D-01. AX will form 96 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 5.87D-02 7.25D-02. 189 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 2.50D-04 1.36D-03. 189 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 6.04D-07 4.89D-05. 153 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 1.21D-10 7.72D-07. 15 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 1.63D-14 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 924 with 195 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2178.67639696225 -2178.67639696458 -0.000000002330 -2178.67639696484 -0.000000000257 -2178.67639696488 -0.000000000037 -2178.67639696491 -0.000000000032 -2178.67639696492 -0.000000000010 -2178.67639696491 0.000000000012 -2178.67639696488 0.000000000025 -2178.67639696487 0.000000000011 -2178.67639696487 0.000000000001 -2178.67639696489 -0.000000000025 -2178.67639696495 -0.000000000054 -2178.67639696 12 2.108793014241e+03 -1.191873438022e+04 4.223218452867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22412533857 LenY= 22412159925 Requested convergence on RMS density matrix=1.00D-09 within 250 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 584.888 -27.459 644.924 9.140 17.278 653.080 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT1574706.200S 2023-02-25T00:46:41.000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 7 8 11 12 13 14 16 19 22 24 26 29 32 35 38 41 44 47 50 53 56 59 62 C C Ru C Cl Cl P C C C C C C C C C C C C C C C C C C 0.055113 0.135900 -0.184559 0.162110 -0.269335 -0.277512 0.198532 -0.191747 0.078287 0.015560 -0.157868 -0.165854 0.015329 0.101720 0.017822 0.087113 0.028878 0.121948 0.086222 0.012258 0.013494 0.059712 0.024115 0.005753 0.027010 -0.00000 -9.91513 -9.91060 -9.90875 -9.90477 -9.90366 -9.90205 -9.89921 -9.89894 -9.89768 -9.89668 -9.89647 -9.89616 -9.89557 -9.89535 -9.89522 -9.89478 -9.89441 -9.89339 -9.89317 -9.15799 -9.11503 -6.98077 -6.97319 -6.97211 -6.93646 -6.93088 -6.92980 -6.33026 -4.54816 -4.54800 -4.54507 -2.81898 -1.72675 -1.71632 -1.69235 -0.77020 -0.75847 -0.75826 -0.74649 -0.72128 -0.69888 -0.67753 -0.67473 -0.67425 -0.67046 -0.66986 -0.66748 -0.61164 -0.58867 -0.55274 -0.55091 -0.54722 -0.54054 -0.53918 -0.51963 -0.50299 -0.50081 -0.49488 -0.48173 -0.44034 -0.43124 -0.42783 -0.42562 -0.40645 -0.39843 -0.39512 -0.39429 -0.39187 -0.38898 -0.38733 -0.38597 -0.38476 -0.37999 -0.36584 -0.36151 -0.34985 -0.34749 -0.33975 -0.33791 -0.33755 -0.33503 -0.33200 -0.32516 -0.31959 -0.31273 -0.30734 -0.30416 -0.30278 -0.30102 -0.29682 -0.29582 -0.28805 -0.28650 -0.28083 -0.28009 -0.27842 -0.27532 -0.27097 -0.26792 -0.26365 -0.25986 -0.25709 -0.24789 -0.24527 -0.24254 -0.23642 -0.22032 -0.19255 -0.17281 -0.15243 -0.10220 -0.05471 -0.03016 0.00398 0.01454 0.01704 0.02214 0.03181 0.03609 0.04116 0.04470 0.04692 0.05151 0.05706 0.06164 0.06952 0.07387 0.07557 0.08034 0.08414 0.08650 0.08986 0.09159 0.09518 0.09774 0.10178 0.10482 0.10609 0.11003 0.11277 0.11426 0.11539 0.11911 0.12071 0.12420 0.12544 0.13054 0.13233 0.14254 0.14777 0.15008 0.15188 0.15235 0.16173 0.16570 0.16791 0.17311 0.17470 0.17896 0.18383 0.18683 0.19416 0.19673 0.20136 0.20746 0.20986 0.21162 0.21529 0.21802 0.22254 0.22573 0.22723 0.23080 0.23201 0.23478 0.24406 0.24663 0.24804 0.26586 0.26888 0.27817 0.29156 0.30275 0.31301 0.31520 0.32538 0.35454 0.35614 0.36471 0.36981 0.37820 0.38431 0.38586 0.39145 0.39414 0.40149 0.40358 0.40552 0.40912 0.41467 0.42359 0.43491 0.44035 0.44219 0.44640 0.45680 0.46189 0.47034 0.47779 0.47920 0.48458 0.49352 0.50026 0.50503 0.50812 0.51748 0.52158 0.52560 0.52954 0.53721 0.54083 0.54541 0.54966 0.55302 0.55434 0.55719 0.56068 0.56497 0.56664 0.56951 0.57283 0.57444 0.57764 0.58158 0.58306 0.58670 0.59198 0.59253 0.59456 0.59818 0.59975 0.60081 0.60503 0.60784 0.61028 0.61186 0.61793 0.61937 0.61963 0.62487 0.62952 0.62978 0.63530 0.63626 0.63815 0.64164 0.64732 0.64960 0.65177 0.65279 0.65497 0.65540 0.66305 0.66403 0.66605 0.66718 0.67041 0.67571 0.68289 0.68841 0.69230 0.69447 0.69842 0.70437 0.70881 0.71170 0.71745 0.72137 0.72725 0.73270 0.73574 0.74447 0.74745 0.75168 0.76174 0.76734 0.77312 0.77516 0.78423 0.79402 0.80119 0.80287 0.81128 0.81407 0.82076 0.82540 0.83856 0.84159 0.84687 0.84877 0.85829 0.86585 0.88140 0.88430 0.89550 0.90091 0.91274 0.92303 0.94260 0.94738 0.95446 0.96058 0.96410 0.97072 0.98090 0.98760 1.00068 1.00818 1.02037 1.02393 1.03378 1.03642 1.04596 1.06533 1.08575 1.09850 1.10648 1.11329 1.11952 1.11972 1.12482 1.13240 1.13451 1.14118 1.14284 1.15538 1.15619 1.15908 1.16571 1.17642 1.18471 1.19462 1.20433 1.20942 1.22558 1.24189 1.24726 1.25206 1.25479 1.26337 1.26682 1.27975 1.28733 1.28900 1.30868 1.31288 1.31464 1.32146 1.32615 1.33078 1.34364 1.35326 1.35867 1.36695 1.37884 1.38017 1.38781 1.39616 1.41322 1.41623 1.42074 1.42985 1.43388 1.43920 1.44768 1.45443 1.45885 1.47095 1.47575 1.48468 1.49222 1.50286 1.51145 1.51256 1.52001 1.52610 1.52936 1.53040 1.53307 1.53646 1.53955 1.54097 1.55069 1.55389 1.55679 1.56140 1.56404 1.56590 1.57373 1.57489 1.57860 1.57870 1.58114 1.58461 1.58659 1.59233 1.59620 1.59774 1.60089 1.60488 1.61245 1.61313 1.61560 1.61847 1.62214 1.62528 1.62703 1.62768 1.63255 1.64113 1.64479 1.64733 1.64926 1.65410 1.65803 1.66610 1.66726 1.67537 1.67636 1.68011 1.68154 1.68668 1.69208 1.69355 1.69488 1.69870 1.70466 1.70940 1.71230 1.71484 1.71871 1.72126 1.72342 1.72953 1.73707 1.74467 1.74742 1.75321 1.75977 1.76585 1.77884 1.78618 1.78856 1.80647 1.80895 1.81502 1.82026 1.82785 1.83273 1.83705 1.84289 1.85494 1.85729 1.86081 1.87134 1.87283 1.87818 1.87942 1.88473 1.89544 1.89867 1.90318 1.91567 1.92323 1.92763 1.93256 1.93805 1.94148 1.94374 1.95230 1.96225 1.96451 1.97224 1.98469 1.98931 1.99345 2.00662 2.01180 2.02509 2.03787 2.04771 2.05604 2.06316 2.06836 2.07791 2.07958 2.08465 2.10566 2.10881 2.11327 2.12389 2.12573 2.13212 2.14088 2.14494 2.14984 2.15334 2.15608 2.16060 2.16336 2.16837 2.17745 2.18075 2.18573 2.18599 2.20008 2.20684 2.20873 2.21518 2.22105 2.23372 2.24221 2.24754 2.25333 2.25389 2.26587 2.27633 2.28490 2.28860 2.29031 2.29921 2.30537 2.31641 2.32103 2.33109 2.34444 2.34819 2.35253 2.35557 2.38376 2.40826 2.41554 2.41646 2.43099 2.43820 2.45003 2.45125 2.46084 2.46758 2.47149 2.47652 2.48750 2.48910 2.49545 2.50376 2.51567 2.51989 2.52974 2.53793 2.54795 2.57847 2.58650 2.59270 2.60068 2.61580 2.61854 2.63225 2.63883 2.64953 2.65675 2.70401 2.72641 2.73661 2.73884 2.87892 27.97874 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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.204158 -0.190301 0.035969 0.037378 0.078175 0.065663 -0.296455 0.023754 0.090923 0.068041 -0.285420 -0.232272 0.185898 -0.203023 0.020082 0.005299 0.017313 0.051036 -0.008489 0.012903 0.011118 -0.207089 0.051193 -0.202716 0.029814 -0.018991 0.024653 0.009130 -0.010249 0.082900 0.028665 -0.006524 0.011177 0.011944 0.002570 0.021891 0.061369 0.010375 0.017861 0.014061 -0.040879 0.136072 0.038923 0.009264 0.030270 0.053792 -0.008126 0.011212 0.012458 -0.021603 0.009512 0.028809 0.009646 0.031910 0.016866 -0.007288 0.022520 0.010128 -0.023258 0.015706 0.012196 -0.008223 0.008794 0.027517 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 7 8 11 12 13 14 16 19 22 24 26 29 32 35 38 41 44 47 50 53 56 59 62 C C Ru C Cl Cl P C C C C C C C C C C C C C C C C C C 0.049827 0.181216 -0.296455 0.182718 -0.285420 -0.232272 0.185898 -0.182941 0.073648 0.015532 -0.155895 -0.172902 0.014791 0.101316 0.016597 0.085830 0.042297 0.134115 0.093326 0.015544 0.016718 0.058422 0.025359 0.004644 0.028088 -0.00000 -7.57245567e-01 7.69752337e-01 6.23324314e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9247 1.9565 1.5843 3.1690 -195.3829 -198.3702 -193.6811 7.5111 1.3422 2.9669 0.4285 -2.5588 2.1303 7.5111 1.3422 2.9669 -158.1443 147.0103 265.3650 -69.9519 59.4290 86.0542 -50.1302 13.1541 85.2833 -2.2765 -5258.3482 -4669.5222 -5464.9413 141.3758 137.1479 146.8256 11.7777 113.4603 148.7115 -1670.3191 -1779.7768 -1652.0734 11.2137 49.2457 21.3863 0 -2178.676397 7.601E-10 1.57E-6 0.3185636,-1.9023757,1.5838122,5.5843241,0.9978947,2.2058288 C01 [X(C21H39Cl2P1Ru1)] -0.7572456 0.7697523 0.6233243 0.|0.|0.|0.|0.|0. 0.000001417 -0.000000888 0.000000410 0.000002606 -0.000001094 0.000000864 0.000002580 -0.000001658 0.000000697 0.000002511 -0.000001149 0.000000804 0.000003076 -0.000000684 0.000001124 0.000002369 -0.000002017 0.000000528 0.000001354 -0.000000014 0.000000422 0.000002662 0.000000110 0.000001078 0.000003152 0.000000737 0.000001346 0.000002588 0.000000242 0.000001052 0.000002097 0.000001321 0.000001041 0.000000103 -0.000001243 -0.000000157 0.000000064 0.000000017 0.000000058 -0.000000869 0.000001324 -0.000000102 -0.000001647 0.000001141 -0.000000453 -0.000001776 -0.000001140 -0.000000880 -0.000002259 -0.000000351 -0.000000939 -0.000001559 -0.000001199 -0.000000812 -0.000002438 -0.000002120 -0.000001304 -0.000002721 -0.000002015 -0.000001403 -0.000003148 -0.000002115 -0.000001587 0.000000647 0.000000313 0.000000302 0.000000951 0.000001125 0.000000555 -0.000000774 -0.000001139 -0.000000521 -0.000001049 -0.000001043 -0.000000588 -0.000001794 -0.000003235 -0.000001250 -0.000001568 -0.000003366 -0.000001184 -0.000002277 -0.000003932 -0.000001555 -0.000000133 -0.000002261 -0.000000435 0.000000157 -0.000002339 -0.000000338 0.000000577 -0.000002266 -0.000000171 -0.000000793 -0.000003242 -0.000000858 -0.000000320 -0.000004034 -0.000000808 -0.000001016 -0.000003183 -0.000000939 -0.000000499 0.000002410 0.000000217 -0.000000433 0.000002364 0.000000239 0.000000288 0.000002539 0.000000552 -0.000001752 0.000002395 -0.000000275 -0.000001824 0.000002460 -0.000000288 -0.000002565 0.000002250 -0.000000612 -0.000000999 0.000001403 -0.000000144 -0.000000227 0.000001537 0.000000171 -0.000001278 0.000000639 -0.000000388 0.000001534 -0.000000506 0.000000513 0.000001253 -0.000001345 0.000000262 0.000002110 -0.000000555 0.000000724 -0.000001270 0.000003389 0.000000080 -0.000002049 0.000003276 -0.000000238 -0.000000983 0.000004167 0.000000330 -0.000001409 0.000003489 0.000000052 -0.000001973 0.000004192 -0.000000053 -0.000000643 0.000003681 0.000000378 -0.000000211 0.000000408 -0.000000013 -0.000000521 -0.000000409 -0.000000276 -0.000000874 0.000000974 -0.000000175 0.000000299 0.000000790 0.000000253 0.000000568 0.000001651 0.000000504 -0.000000297 0.000000846 0.000000031 0.000001246 0.000000009 0.000000484 0.000000960 -0.000000816 0.000000233 0.000001619 0.000000321 0.000000685 0.000002047 -0.000000126 0.000000774 0.000002709 -0.000000726 0.000000927 0.000002404 0.000000689 0.000001051 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.169,-1.1215,-3.6277;.17,-2.7542,-3.5375;-.3844,-2.4865,-4.4623;-.5382,-2.8682,-2.2665;-.2378,-3.6798,-1.582;-1.6167,-2.6376,-2.2691;.8211,-1.2885,-2.0927;1.5893,-2.8523,-3.5534;2.1149,-3.5312,-2.8694;2.1209,-2.5511,-4.4695;2.0405,-2.5985,-.543;-.0276,.5035,-3.5959;.2128,-.0301,-.1543;1.6601,1.1129,.2596;1.2442,2.0183,.7571;-1.0545,2.4849,-.8808;-.2442,3.0144,-.3403;-.7265,2.3751,-1.9341;-2.3404,3.3248,-.8346;-2.6206,3.5107,.2276;-2.1532,4.3199,-1.2892;-.0762,-1.0008,1.425;.9227,-1.4597,1.5849;-1.2982,1.0935,-.2698;-1.5895,1.2517,.7933;-3.4995,2.6157,-1.5455;-3.2536,2.5098,-2.6258;-4.4232,3.2286,-1.4879;-2.4607,.3744,-.981;-2.1649,.1805,-2.0328;-2.6455,-.6156,-.5181;-3.7388,1.2245,-.9466;-4.5532,.7007,-1.4893;-4.0821,1.3334,.1077;2.7141,.4835,1.1892;2.2701,.2257,2.1708;3.0696,-.4681,.7401;3.5113,2.459,-.8713;3.9662,2.7073,-1.8525;3.1473,3.4195,-.4405;2.313,1.5243,-1.0768;2.6632,.5927,-1.5918;1.5716,1.9838,-1.7577;-1.0676,-2.1636,1.2629;-2.0928,-1.7662,1.0938;-.7938,-2.7631,.3752;3.9013,1.4356,1.4006;3.5502,2.3512,1.9297;4.6476,.9547,2.0666;4.5486,1.8393,.071;5.3882,2.5442,.2441;4.9852,.9358,-.4108;-.435,-.1509,2.6552;-1.4515,.2833,2.5285;.2606,.7058,2.7717;-.4281,-1.0213,3.9224;.6062,-1.3925,4.1001;-.7002,-.407,4.8062;-1.3813,-2.2156,3.7823;-2.4274,-1.8377,3.7193;-1.3336,-2.8555,4.688;-1.068,-3.0378,2.5254;-1.797,-3.8673,2.4133;-.0655,-3.5096,2.6296; Gaussian 16 GINC-C10-24 JEK003 Step 5 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ ES64L-G16RevC.01 25-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen Freq #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # CPHF=(GRID=FINEGRID) # SCF=(VSHIFT=300,CONVER=9,NOSYM,MAXCYCLE=250,NOVARACC) # FREQ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.1744609999998 AuxInfo=1/0/N:2;4;8;14;16;19;22;24;26;29;32;35;38;41;44;47;50;53;56;59;62;11;12;13;7;1;3;5;6;9;10;15;17;18;20;21;23;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64/rA:64nH0C0H0C0H0H0RuC0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.169,-1.1215,-3.6277;.17,-2.7542,-3.5375;-.3844,-2.4865,-4.4623;-.5382,-2.8682,-2.2665;-.2378,-3.6798,-1.582;-1.6167,-2.6376,-2.2691;.8211,-1.2885,-2.0927;1.5893,-2.8523,-3.5534;2.1149,-3.5312,-2.8694;2.1209,-2.5511,-4.4695;2.0405,-2.5985,-.543;-.0276,.5035,-3.5959;.2128,-.0301,-.1543;1.6601,1.1129,.2596;1.2442,2.0183,.7571;-1.0545,2.4849,-.8808;-.2442,3.0144,-.3403;-.7265,2.3751,-1.9341;-2.3404,3.3248,-.8346;-2.6206,3.5107,.2276;-2.1532,4.3199,-1.2892;-.0762,-1.0008,1.425;.9227,-1.4597,1.5849;-1.2982,1.0935,-.2698;-1.5895,1.2517,.7933;-3.4995,2.6157,-1.5455;-3.2536,2.5098,-2.6258;-4.4232,3.2286,-1.4879;-2.4607,.3744,-.981;-2.1649,.1805,-2.0328;-2.6455,-.6156,-.5181;-3.7388,1.2245,-.9466;-4.5532,.7007,-1.4893;-4.0821,1.3334,.1077;2.7141,.4835,1.1892;2.2701,.2257,2.1708;3.0696,-.4681,.7401;3.5113,2.459,-.8713;3.9662,2.7073,-1.8525;3.1473,3.4195,-.4405;2.313,1.5243,-1.0768;2.6632,.5927,-1.5918;1.5716,1.9838,-1.7577;-1.0676,-2.1636,1.2629;-2.0928,-1.7662,1.0938;-.7938,-2.7631,.3752;3.9013,1.4356,1.4006;3.5502,2.3512,1.9297;4.6476,.9547,2.0666;4.5486,1.8393,.071;5.3882,2.5442,.2441;4.9852,.9358,-.4108;-.435,-.1509,2.6552;-1.4515,.2833,2.5285;.2606,.7058,2.7717;-.4281,-1.0213,3.9224;.6062,-1.3925,4.1001;-.7002,-.407,4.8062;-1.3813,-2.2156,3.7823;-2.4274,-1.8377,3.7193;-1.3336,-2.8555,4.688;-1.068,-3.0378,2.5254;-1.797,-3.8673,2.4133;-.0655,-3.5096,2.6296; NPROCSHARED=40 MEM=171000MB CHK=RuCl2triCyclohexylphosphene_Z #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,71=2,74=1009,75=-5,116=-2,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=9,7=250,10=300,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1,60=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 Step 5 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ Redundant internal coordinates found in file. (old form). 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 1 12 1 12 1 1 102 12 1 1 35 35 31 12 1 12 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 101.9037000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 1 0 1 1 0 0 1 1 3 3 1 0 1 0 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 221.7600000 3.6000000 1.0000000 1.0000000 14.2400000 14.2400000 12.9400000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 2 2 2 2 4 4 4 7 7 7 7 8 8 13 13 13 14 14 14 16 16 16 16 19 19 19 22 22 22 24 24 26 26 26 29 29 29 32 32 35 35 35 38 38 38 38 41 41 44 44 44 47 47 47 50 50 53 53 53 56 56 56 59 59 59 62 62 2 7 3 4 7 8 5 6 7 8 11 12 13 9 10 14 22 24 15 35 41 17 18 19 24 20 21 26 23 44 53 25 29 27 28 32 30 31 32 33 34 36 37 47 39 40 41 50 42 43 45 46 62 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 1.6352 1.6761 1.111 1.4594 2.1586 1.4228 1.1033 1.1029 2.0912 2.2736 2.3674 2.4882 2.3898 1.0977 1.1012 1.8902 1.8761 1.8865 1.1136 1.5399 1.5432 1.1086 1.1086 1.5366 1.5391 1.1142 1.11 1.5336 1.1108 1.5366 1.5376 1.1135 1.5409 1.113 1.11 1.5333 1.1097 1.1083 1.5354 1.11 1.1141 1.1078 1.1107 1.5364 1.1097 1.1139 1.5335 1.5323 1.1206 1.1066 1.1125 1.1056 1.5356 1.1142 1.1099 1.5329 1.1099 1.1131 1.1126 1.1096 1.5374 1.1132 1.1101 1.5345 1.114 1.11 1.5343 1.11 1.1129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 1 1 1 3 3 3 4 2 2 5 5 6 1 1 1 1 1 2 2 2 4 4 4 4 8 8 11 11 12 2 2 7 7 9 7 7 7 14 14 22 13 13 13 15 15 35 17 17 17 18 18 19 16 16 16 20 20 21 13 13 13 23 23 44 13 13 13 16 16 25 19 19 19 27 27 28 24 24 24 30 30 31 26 26 26 29 29 33 14 14 14 36 36 37 39 39 39 40 40 41 14 14 14 38 38 42 22 22 22 45 45 46 35 35 35 48 48 49 38 38 38 47 47 51 22 22 22 54 54 55 53 53 53 57 57 58 56 56 56 60 60 61 44 44 44 59 59 63 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 59 59 59 59 59 59 62 62 62 62 62 62 3 4 8 4 7 8 8 5 6 6 7 7 4 8 11 12 13 11 12 13 8 11 12 13 11 12 12 13 13 9 10 9 10 10 14 22 24 22 24 24 15 35 41 35 41 41 18 19 24 19 24 24 20 21 26 21 26 26 23 44 53 44 53 53 16 25 29 25 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 33 34 33 34 34 36 37 47 37 47 47 40 41 50 41 50 50 38 42 43 42 43 43 45 46 62 46 62 62 48 49 50 49 50 50 47 51 52 51 52 52 54 55 56 55 56 56 57 58 59 58 59 59 60 61 62 61 62 62 59 63 64 63 64 64 73.3309 97.2269 93.9453 120.1073 122.9591 120.3372 119.2369 117.7528 117.1368 114.9313 109.0916 118.5398 75.3024 67.1426 148.7597 40.7357 126.2542 102.5785 88.9554 145.4548 69.3066 88.3509 105.7912 107.4447 82.2952 102.8519 165.851 83.7739 91.3739 120.8824 118.1692 100.767 120.6308 117.1539 107.5271 116.714 117.8939 104.2701 105.4588 103.6699 107.6654 114.1504 107.1891 108.5592 109.155 110.0103 107.1173 109.625 110.7324 109.2886 109.542 110.4651 109.2912 109.6685 111.4593 106.4578 109.2082 110.6197 101.3254 113.7082 115.0496 106.4251 108.8449 110.6173 115.8415 103.6291 110.7667 106.9777 110.9874 108.0378 109.0779 110.4619 110.8818 106.6632 109.1046 110.5393 108.5357 110.4809 111.0541 106.5141 109.8693 110.267 111.3266 110.5898 109.2075 109.7828 109.3759 106.4282 110.8367 108.9748 111.015 106.6909 109.3928 109.8322 106.4397 109.7712 110.9036 108.7842 109.3946 111.4004 112.1497 107.9727 111.1094 108.9076 110.6681 105.7695 109.8957 109.5871 110.1353 107.4467 109.1529 110.5795 109.3352 109.4851 111.725 106.4315 109.1868 110.529 110.736 110.5576 109.1243 110.5738 109.11 106.6315 109.7423 111.3752 110.2106 106.4608 108.594 110.3517 108.9351 109.9881 111.2607 106.5684 109.4016 110.5594 108.9306 110.3292 111.4091 106.3826 109.1035 110.5369 111.624 110.0342 108.5494 110.4288 109.5371 106.516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A149 A150 8 8 7 7 13 13 1 1 -1 -2 193.3968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 1 1 3 3 8 8 3 3 3 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 1 1 4 4 11 11 12 12 1 1 1 2 2 2 4 4 4 11 11 11 12 12 12 7 7 7 22 22 22 24 24 24 7 7 7 14 14 14 24 24 24 7 7 7 14 14 14 22 22 22 13 13 13 15 15 15 41 41 41 13 13 13 15 15 15 35 35 35 17 17 17 18 18 18 24 24 24 17 17 17 18 18 18 19 19 19 16 16 16 20 20 20 21 21 21 13 13 13 23 23 23 53 53 53 13 13 13 23 23 23 44 44 44 13 13 13 16 16 16 25 25 25 19 19 19 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 14 14 14 36 36 36 37 37 37 39 39 39 40 40 40 50 50 50 39 39 39 40 40 40 41 41 41 22 22 22 45 45 45 46 46 46 35 35 35 48 48 48 49 49 49 22 22 22 54 54 54 55 55 55 53 53 53 57 57 57 58 58 58 56 56 56 60 60 60 61 61 61 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 53 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 44 44 44 44 44 44 44 44 44 53 53 53 53 53 53 53 53 53 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 47 47 47 47 47 47 47 47 47 41 41 41 41 41 41 41 41 41 50 50 50 50 50 50 50 50 50 62 62 62 62 62 62 62 62 62 50 50 50 50 50 50 50 50 50 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 62 62 62 62 62 62 62 62 62 5 6 5 6 5 6 11 12 13 9 10 9 10 9 10 1 8 11 12 13 1 8 11 12 13 9 10 9 10 9 10 9 10 14 22 24 14 22 24 14 22 24 14 22 24 14 22 24 15 35 41 15 35 41 15 35 41 23 44 53 23 44 53 23 44 53 16 25 29 16 25 29 16 25 29 36 37 47 36 37 47 36 37 47 38 42 43 38 42 43 38 42 43 20 21 26 20 21 26 20 21 26 13 25 29 13 25 29 13 25 29 27 28 32 27 28 32 27 28 32 45 46 62 45 46 62 45 46 62 54 55 56 54 55 56 54 55 56 30 31 32 30 31 32 30 31 32 29 33 34 29 33 34 29 33 34 26 33 34 26 33 34 26 33 34 48 49 50 48 49 50 48 49 50 14 42 43 14 42 43 14 42 43 47 51 52 47 51 52 47 51 52 59 63 64 59 63 64 59 63 64 38 51 52 38 51 52 38 51 52 57 58 59 57 58 59 57 58 59 60 61 62 60 61 62 60 61 62 44 63 64 44 63 64 44 63 64 -143.9947 72.4014 141.1172 -2.4867 -45.3413 171.0547 -175.8719 -4.1402 86.7652 136.0948 -66.463 -150.9298 6.5124 35.5439 -167.0139 155.2864 84.5669 2.181 -177.3696 -80.7667 -70.6062 -141.3257 136.2883 -43.2622 53.3406 -169.855 59.4151 -87.6192 141.6509 3.5303 -127.1996 170.1298 39.3999 -109.7678 133.5963 9.1428 -177.1892 66.1749 -58.2787 165.9342 49.2983 -75.1553 79.6397 -36.9962 -161.4498 -87.0359 156.3282 31.8747 150.9269 -88.4843 33.6055 -84.5486 36.0402 158.13 24.3166 144.9055 -93.0048 61.498 -52.2622 178.7064 -56.9184 -170.6785 60.29 -167.0947 79.1451 -49.8863 -83.4882 159.6865 44.0477 36.5068 -80.3185 164.0427 145.8037 28.9784 -86.6604 -62.0926 55.0256 176.1177 57.9967 175.1149 -63.793 177.3789 -65.5029 55.5891 -179.9234 -59.9327 55.6298 63.7354 -176.2738 -60.7113 -55.2826 64.7081 -179.7294 -57.9557 58.3954 -178.7613 -175.0757 -58.7246 64.1187 64.3357 -179.3132 -56.4699 -54.8123 60.124 177.7616 63.1114 178.0477 -64.3147 -176.4515 -61.5152 56.1224 -63.9889 179.0819 56.1835 175.1569 58.2277 -64.6708 58.3082 -58.621 178.4805 -69.0615 48.7919 170.6521 -179.7363 -61.8829 59.9773 62.1839 -179.9627 -58.1025 69.3972 -48.2327 -171.0569 -177.7379 64.6322 -58.192 -61.1463 -178.7762 58.3996 -65.172 51.2684 173.952 64.9755 -178.5842 -55.9005 -178.0344 -61.5941 61.0896 -55.5455 -177.8758 65.3292 64.6109 -57.7194 -174.5143 -178.3992 59.2705 -57.5244 55.5688 178.3637 -65.2071 -64.5181 58.2768 174.706 178.376 -58.8291 57.6001 64.1887 -179.5708 -56.7911 -58.4406 57.8 -179.4203 -175.2252 -58.9846 63.7951 178.4819 59.0373 -56.827 -65.4199 175.1354 59.2712 55.2454 -64.1992 179.9366 -177.2668 59.8252 -57.1486 65.6277 -57.2803 -174.2541 -54.6788 -177.5869 65.4394 56.0835 179.0536 -64.7446 -64.6498 58.3203 174.522 177.3531 -59.6769 56.5249 55.8217 178.7203 -64.3051 -65.2443 57.6544 174.629 178.0043 -59.0971 57.8775 64.2558 -179.2838 -56.4294 -175.504 -59.0436 63.8108 -59.1663 57.2941 -179.8515 -65.8657 177.7076 54.5392 173.7239 57.2972 -65.8713 56.6598 -59.7669 177.0646 -54.4904 -177.2353 65.7599 65.8126 -56.9323 -173.9371 -177.5402 59.7149 -57.2899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00705 0.00016 0.00385 0.00401 0.00414 0.00425 0.00428 0.00444 0.00457 0.00497 0.00501 0.00516 0.00730 0.00783 0.00910 0.00999 0.01085 0.01291 0.01349 0.01401 0.01409 0.01422 0.01452 0.01522 0.01636 0.01793 0.01809 0.01874 0.02306 0.02503 0.02603 0.02681 0.02910 0.03094 0.03150 0.03218 0.03252 0.03300 0.03345 0.03379 0.03389 0.03468 0.03484 0.03517 0.03520 0.03524 0.03536 0.03538 0.03557 0.03574 0.03596 0.03599 0.03601 0.03608 0.03637 0.03875 0.03912 0.04042 0.04284 0.04313 0.04401 0.04476 0.04541 0.04590 0.04648 0.04650 0.04890 0.05115 0.05147 0.05232 0.05393 0.05624 0.05678 0.05732 0.05866 0.05955 0.06049 0.06194 0.06264 0.06336 0.06440 0.06470 0.06491 0.06561 0.06579 0.06675 0.06728 0.06798 0.06933 0.07032 0.07108 0.07170 0.07280 0.07373 0.07431 0.07453 0.07512 0.08048 0.09160 0.09566 0.09572 0.09610 0.10028 0.10281 0.10372 0.10447 0.10721 0.11358 0.12066 0.12339 0.12583 0.13829 0.13961 0.14881 0.15025 0.15194 0.15775 0.17117 0.17565 0.17742 0.18460 0.18773 0.19153 0.19810 0.20560 0.20652 0.21517 0.22534 0.24082 0.24387 0.24483 0.24669 0.24763 0.24835 0.25235 0.25351 0.25492 0.27389 0.27403 0.27471 0.27521 0.27664 0.27672 0.28744 0.28937 0.29064 0.29829 0.29882 0.30908 0.30980 0.30997 0.31048 0.31084 0.31201 0.31204 0.31212 0.31301 0.31310 0.31347 0.31386 0.31496 0.31519 0.31859 0.31889 0.31915 0.31924 0.31964 0.31965 0.31971 0.32025 0.32056 0.32090 0.32218 0.32271 0.32330 0.32358 0.32575 0.32610 0.32726 0.32952 0.33268 0.33380 0.33550 0.34072 0.34587 0.34900 Angle between quadratic step and forces= 79.42 degrees. 1 2 0.00002545 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 3.09004 3.16744 2.09944 2.75782 4.07920 2.68864 2.08500 2.08420 3.95183 4.29654 4.47371 4.70203 4.51601 2.07443 2.08097 3.57187 3.54540 3.56502 2.10444 2.90996 2.91625 2.09501 2.09496 2.90378 2.90851 2.10545 2.09755 2.89806 2.09907 2.90379 2.90573 2.10426 2.91185 2.10336 2.09755 2.89761 2.09702 2.09439 2.90156 2.09757 2.10534 2.09341 2.09891 2.90336 2.09697 2.10497 2.89797 2.89556 2.11761 2.09112 2.10228 2.08931 2.90180 2.10554 2.09738 2.89668 2.09736 2.10347 2.10257 2.09692 2.90521 2.10364 2.09783 2.89980 2.10524 2.09754 2.89932 2.09760 2.10306 1.27987 1.69693 1.63965 2.09627 2.14604 2.10028 2.08108 2.05517 2.04442 2.00593 1.90401 2.06891 1.31427 1.17186 2.59635 0.71097 2.20355 1.79033 1.55256 2.53867 1.20963 1.54201 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0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.09006 3.16744 2.09944 2.75781 4.07920 2.68864 2.08500 2.08420 3.95183 4.29655 4.47371 4.70203 4.51601 2.07443 2.08097 3.57187 3.54540 3.56502 2.10444 2.90996 2.91625 2.09501 2.09496 2.90378 2.90851 2.10545 2.09755 2.89806 2.09907 2.90379 2.90573 2.10426 2.91185 2.10336 2.09755 2.89761 2.09702 2.09439 2.90156 2.09757 2.10534 2.09341 2.09891 2.90336 2.09697 2.10497 2.89797 2.89556 2.11761 2.09112 2.10228 2.08931 2.90180 2.10554 2.09739 2.89668 2.09736 2.10347 2.10257 2.09692 2.90521 2.10364 2.09783 2.89980 2.10524 2.09754 2.89932 2.09760 2.10306 1.27986 1.69693 1.63965 2.09627 2.14604 2.10028 2.08108 2.05517 2.04442 2.00593 1.90401 2.06891 1.31428 1.17186 2.59635 0.71097 2.20355 1.79033 1.55257 2.53866 1.20963 1.54202 1.84641 1.87526 1.43632 1.79511 2.89464 1.46213 1.59477 2.10980 2.06244 1.75871 2.10541 2.04472 1.87671 2.03704 2.05763 1.81985 1.84061 1.80938 1.87911 1.99230 1.87081 1.89472 1.90511 1.92004 1.86955 1.91332 1.93265 1.90745 1.91187 1.92798 1.90749 1.91408 1.94533 1.85804 1.90604 1.93068 1.76846 1.98458 2.00799 1.85747 1.89970 1.93064 2.02182 1.80867 1.93324 1.86711 1.93710 1.88561 1.90377 1.92792 1.93525 1.86162 1.90424 1.92928 1.89431 1.92826 1.93826 1.85902 1.91758 1.92452 1.94302 1.93016 1.90603 1.91607 1.90897 1.85752 1.93447 1.90197 1.93758 1.86211 1.90926 1.91694 1.85772 1.91587 1.93563 1.89864 1.90930 1.94430 1.95738 1.88448 1.93923 1.90080 1.93152 1.84602 1.91804 1.91266 1.92222 1.87530 1.90508 1.92998 1.90826 1.91088 1.94997 1.85758 1.90567 1.92910 1.93271 1.92959 1.90458 1.92988 1.90433 1.86107 1.91536 1.94386 1.92354 1.85809 1.89532 1.92600 1.90128 1.91965 1.94187 1.85997 1.90942 1.92963 1.90120 1.92561 1.94445 1.85673 1.90422 1.92923 1.94821 1.92046 1.89454 1.92735 1.91178 1.85906 3.37541 3.04483 -2.51318 1.26365 2.46296 -0.04340 -0.79135 2.98547 -3.06954 -0.07226 1.51434 2.37530 -1.16000 -2.63423 0.11366 0.62036 -2.91494 2.71026 1.47597 0.03807 -3.09568 -1.40965 -1.23231 -2.46660 2.37868 -0.75506 0.93097 -2.96454 1.03698 -1.52924 2.47228 0.06162 -2.22005 2.96932 0.68766 -1.91579 2.33171 0.15960 -3.09252 1.15498 -1.01713 2.89612 0.86043 -1.31168 1.38999 -0.64570 -2.81781 -1.51905 2.72846 0.55634 2.63420 -1.54432 0.58655 -1.47562 0.62905 2.75991 0.42443 2.52910 -1.62322 1.07333 -0.91216 3.11901 -0.99343 -2.97892 1.05224 -2.91637 1.38132 -0.87070 -1.45717 2.78703 0.76876 0.63716 -1.40183 2.86308 2.54474 0.50576 -1.51252 -1.08371 0.96038 3.07384 1.01224 3.05633 -1.11340 3.09585 -1.14324 0.97022 -3.14026 -1.04603 0.97092 1.11239 -3.07656 -1.05962 -0.96487 1.12936 -3.13687 -1.01152 1.01919 -3.11997 -3.05565 -1.02494 1.11908 1.12287 -3.12961 -0.98559 -0.95665 1.04936 3.10253 1.10151 3.10752 -1.12250 -3.07966 -1.07364 0.97952 -1.11682 3.12557 0.98059 3.05706 1.01626 -1.12872 1.01767 -1.02313 3.11507 -1.20535 0.85158 2.97844 -3.13699 -1.08006 1.04680 1.08531 -3.14094 -1.01408 1.21121 -0.84182 -2.98551 -3.10211 1.12804 -1.01564 -1.06721 -3.12024 1.01926 -1.13747 0.89480 3.03603 1.13403 -3.11688 -0.97565 -3.10729 -1.07502 1.06621 -0.96945 -3.10452 1.14021 1.12767 -1.00739 -3.04585 -3.11365 1.03447 -1.00399 0.96986 3.11304 -1.13808 -1.12605 1.01712 3.04920 3.11325 -1.02676 1.00531 1.12030 -3.13410 -0.99119 -1.01998 1.00880 -3.13148 -3.05825 -1.02947 1.11344 3.11510 1.03040 -0.99181 -1.14179 3.05669 1.03448 0.96422 -1.12048 3.14049 -3.09389 1.04415 -0.99743 1.14542 -0.99973 -3.04131 -0.95433 -3.09948 1.14213 0.97884 3.12508 -1.13001 -1.12835 1.01788 3.04599 3.09540 -1.04156 0.98655 0.97427 3.11925 -1.12234 -1.13873 1.00626 3.04785 3.10676 -1.03144 1.01015 1.12148 -3.12909 -0.98488 -3.06312 -1.03050 1.11371 -1.03265 0.99997 -3.13900 -1.14957 3.10158 0.95189 3.03205 1.00002 -1.14967 0.98890 -1.04313 3.09036 -0.95104 -3.09334 1.14773 1.14865 -0.99366 -3.03578 -3.09866 1.04222 -0.99990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000136 0.000025 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.800938e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 2 2 2 2 4 4 4 7 7 7 7 8 8 13 13 13 14 14 14 16 16 16 16 19 19 19 22 22 22 24 24 26 26 26 29 29 29 32 32 35 35 35 38 38 38 38 41 41 44 44 44 47 47 47 50 50 53 53 53 56 56 56 59 59 59 62 62 2 7 3 4 7 8 5 6 7 8 11 12 13 9 10 14 22 24 15 35 41 17 18 19 24 20 21 26 23 44 53 25 29 27 28 32 30 31 32 33 34 36 37 47 39 40 41 50 42 43 45 46 62 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 1.6352 1.6761 1.111 1.4594 2.1586 1.4228 1.1033 1.1029 2.0912 2.2736 2.3674 2.4882 2.3898 1.0977 1.1012 1.8902 1.8761 1.8865 1.1136 1.5399 1.5432 1.1086 1.1086 1.5366 1.5391 1.1142 1.11 1.5336 1.1108 1.5366 1.5376 1.1135 1.5409 1.113 1.11 1.5333 1.1097 1.1083 1.5354 1.11 1.1141 1.1078 1.1107 1.5364 1.1097 1.1139 1.5335 1.5323 1.1206 1.1066 1.1125 1.1056 1.5356 1.1142 1.1099 1.5329 1.1099 1.1131 1.1126 1.1096 1.5374 1.1132 1.1101 1.5345 1.114 1.11 1.5343 1.11 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 1 1 1 3 3 3 4 2 2 5 5 6 1 1 1 1 1 2 2 2 4 4 4 4 8 8 11 11 12 2 2 7 7 9 7 7 7 14 14 22 13 13 13 15 15 35 17 17 17 18 18 19 16 16 16 20 20 21 13 13 13 23 23 44 13 13 13 16 16 25 19 19 19 27 27 28 24 24 24 30 30 31 26 26 26 29 29 33 14 14 14 36 36 37 39 39 39 40 40 41 14 14 14 38 38 42 22 22 22 45 45 46 35 35 35 48 48 49 38 38 38 47 47 51 22 22 22 54 54 55 53 53 53 57 57 58 56 56 56 60 60 61 44 44 44 59 59 63 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 59 59 59 59 59 59 62 62 62 62 62 62 3 4 8 4 7 8 8 5 6 6 7 7 4 8 11 12 13 11 12 13 8 11 12 13 11 12 12 13 13 9 10 9 10 10 14 22 24 22 24 24 15 35 41 35 41 41 18 19 24 19 24 24 20 21 26 21 26 26 23 44 53 44 53 53 16 25 29 25 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 33 34 33 34 34 36 37 47 37 47 47 40 41 50 41 50 50 38 42 43 42 43 43 45 46 62 46 62 62 48 49 50 49 50 50 47 51 52 51 52 52 54 55 56 55 56 56 57 58 59 58 59 59 60 61 62 61 62 62 59 63 64 63 64 64 73.3309 97.2269 93.9453 120.1073 122.9591 120.3372 119.2369 117.7528 117.1368 114.9313 109.0916 118.5398 75.3024 67.1426 148.7597 40.7357 126.2542 102.5785 88.9554 145.4548 69.3066 88.3509 105.7912 107.4447 82.2952 102.8519 165.851 83.7739 91.3739 120.8824 118.1692 100.767 120.6308 117.1539 107.5271 116.714 117.8939 104.2701 105.4588 103.6699 107.6654 114.1504 107.1891 108.5592 109.155 110.0103 107.1173 109.625 110.7324 109.2886 109.542 110.4651 109.2912 109.6685 111.4593 106.4578 109.2082 110.6197 101.3254 113.7082 115.0496 106.4251 108.8449 110.6173 115.8415 103.6291 110.7667 106.9777 110.9874 108.0378 109.0779 110.4619 110.8818 106.6632 109.1046 110.5393 108.5357 110.4809 111.0541 106.5141 109.8693 110.267 111.3266 110.5898 109.2075 109.7828 109.3759 106.4282 110.8367 108.9748 111.015 106.6909 109.3928 109.8322 106.4397 109.7712 110.9036 108.7842 109.3946 111.4004 112.1497 107.9727 111.1094 108.9076 110.6681 105.7695 109.8957 109.5871 110.1353 107.4467 109.1529 110.5795 109.3352 109.4851 111.725 106.4315 109.1868 110.529 110.736 110.5576 109.1243 110.5738 109.11 106.6315 109.7423 111.3752 110.2106 106.4608 108.594 110.3517 108.9351 109.9881 111.2607 106.5684 109.4016 110.5594 108.9306 110.3292 111.4091 106.3826 109.1035 110.5369 111.624 110.0342 108.5494 110.4288 109.5371 106.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A149 8 7 13 1 -1 193.3968 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 1 1 3 3 8 8 3 3 3 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 1 1 4 4 11 11 12 12 1 1 1 2 2 2 4 4 4 11 11 11 12 12 12 7 7 7 22 22 22 24 24 24 7 7 7 14 14 14 24 24 24 7 7 7 14 14 14 22 22 22 13 13 13 15 15 15 41 41 41 13 13 13 15 15 15 35 35 35 17 17 17 18 18 18 24 24 24 17 17 17 18 18 18 19 19 19 16 16 16 20 20 20 21 21 21 13 13 13 23 23 23 53 53 53 13 13 13 23 23 23 44 44 44 13 13 13 16 16 16 25 25 25 19 19 19 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 14 14 14 36 36 36 37 37 37 39 39 39 40 40 40 50 50 50 39 39 39 40 40 40 41 41 41 22 22 22 45 45 45 46 46 46 35 35 35 48 48 48 49 49 49 22 22 22 54 54 54 55 55 55 53 53 53 57 57 57 58 58 58 56 56 56 60 60 60 61 61 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 53 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 44 44 44 44 44 44 44 44 44 53 53 53 53 53 53 53 53 53 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 47 47 47 47 47 47 47 47 47 41 41 41 41 41 41 41 41 41 50 50 50 50 50 50 50 50 50 62 62 62 62 62 62 62 62 62 50 50 50 50 50 50 50 50 50 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 62 62 62 62 62 62 62 62 5 6 5 6 5 6 11 12 13 9 10 9 10 9 10 1 8 11 12 13 1 8 11 12 13 9 10 9 10 9 10 9 10 14 22 24 14 22 24 14 22 24 14 22 24 14 22 24 15 35 41 15 35 41 15 35 41 23 44 53 23 44 53 23 44 53 16 25 29 16 25 29 16 25 29 36 37 47 36 37 47 36 37 47 38 42 43 38 42 43 38 42 43 20 21 26 20 21 26 20 21 26 13 25 29 13 25 29 13 25 29 27 28 32 27 28 32 27 28 32 45 46 62 45 46 62 45 46 62 54 55 56 54 55 56 54 55 56 30 31 32 30 31 32 30 31 32 29 33 34 29 33 34 29 33 34 26 33 34 26 33 34 26 33 34 48 49 50 48 49 50 48 49 50 14 42 43 14 42 43 14 42 43 47 51 52 47 51 52 47 51 52 59 63 64 59 63 64 59 63 64 38 51 52 38 51 52 38 51 52 57 58 59 57 58 59 57 58 59 60 61 62 60 61 62 60 61 62 44 63 64 44 63 64 44 63 -143.9947 72.4014 141.1172 -2.4867 -45.3413 171.0547 -175.8719 -4.1402 86.7652 136.0948 -66.463 -150.9298 6.5124 35.5439 -167.0139 155.2864 84.5669 2.181 -177.3696 -80.7667 -70.6062 -141.3257 136.2883 -43.2622 53.3406 -169.855 59.4151 -87.6192 141.6509 3.5303 -127.1996 170.1298 39.3999 -109.7678 133.5963 9.1428 -177.1892 66.1749 -58.2787 165.9342 49.2983 -75.1553 79.6397 -36.9962 -161.4498 -87.0359 156.3282 31.8747 150.9269 -88.4843 33.6055 -84.5486 36.0402 158.13 24.3166 144.9055 -93.0048 61.498 -52.2622 178.7064 -56.9184 -170.6785 60.29 -167.0947 79.1451 -49.8863 -83.4882 159.6865 44.0477 36.5068 -80.3185 164.0427 145.8037 28.9784 -86.6604 -62.0926 55.0256 176.1177 57.9967 175.1149 -63.793 177.3789 -65.5029 55.5891 -179.9234 -59.9327 55.6298 63.7354 -176.2738 -60.7113 -55.2826 64.7081 -179.7294 -57.9557 58.3954 -178.7613 -175.0757 -58.7246 64.1187 64.3357 -179.3132 -56.4699 -54.8123 60.124 177.7616 63.1114 178.0477 -64.3147 -176.4515 -61.5152 56.1224 -63.9889 179.0819 56.1835 175.1569 58.2277 -64.6708 58.3082 -58.621 178.4805 -69.0615 48.7919 170.6521 -179.7363 -61.8829 59.9773 62.1839 -179.9627 -58.1025 69.3972 -48.2327 -171.0569 -177.7379 64.6322 -58.192 -61.1463 -178.7762 58.3996 -65.172 51.2684 173.952 64.9755 -178.5842 -55.9005 -178.0344 -61.5941 61.0896 -55.5455 -177.8758 65.3292 64.6109 -57.7194 -174.5143 -178.3992 59.2705 -57.5244 55.5688 178.3637 -65.2071 -64.5181 58.2768 174.706 178.376 -58.8291 57.6001 64.1887 -179.5708 -56.7911 -58.4406 57.8 -179.4203 -175.2252 -58.9846 63.7951 178.4819 59.0373 -56.827 -65.4199 175.1354 59.2712 55.2454 -64.1992 179.9366 -177.2668 59.8252 -57.1486 65.6277 -57.2803 -174.2541 -54.6788 -177.5869 65.4394 56.0835 179.0536 -64.7446 -64.6498 58.3203 174.522 177.3531 -59.6769 56.5249 55.8217 178.7203 -64.3051 -65.2443 57.6544 174.629 178.0043 -59.0971 57.8775 64.2558 -179.2838 -56.4294 -175.504 -59.0436 63.8108 -59.1663 57.2941 -179.8515 -65.8657 177.7076 54.5392 173.7239 57.2972 -65.8713 56.6598 -59.7669 177.0646 -54.4904 -177.2353 65.7599 65.8126 -56.9323 -173.9371 -177.5402 59.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.1384868544 0.1513642 0.1431891 0.1337440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 64 MxSgA2= 64. 1 Closed 1 1 1 -2178.67639696491 -2178.67639696 1 2.108793014836e+03 -1.191873437987e+04 4.223218451919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22412533857 LenY= 22412159925 Requested convergence on RMS density matrix=1.00D-09 within 250 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 64. Will process 65 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 44. 29251 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 22413312000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. 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 195 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 192 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 5.61D+02 5.89D+00. AX will form 96 AO Fock derivatives at one time. 192 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 3.01D+02 3.44D+00. 192 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 2.19D+00 1.09D-01. 192 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 4.19D-03 4.08D-03. 154 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 1.08D-06 5.68D-05. 18 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 1.14D-10 4.40D-07. 3 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.53D-14 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 943 with 195 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.866 -4.711 326.392 -0.350 5.977 338.326 584.888 -27.459 644.924 9.140 17.278 653.080 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT66213S 2023-02-25T01:14:25.000 -9.91513 -9.91060 -9.90875 -9.90477 -9.90366 -9.90205 -9.89921 -9.89894 -9.89768 -9.89668 -9.89647 -9.89616 -9.89557 -9.89535 -9.89522 -9.89478 -9.89441 -9.89339 -9.89317 -9.15799 -9.11503 -6.98077 -6.97319 -6.97211 -6.93646 -6.93088 -6.92980 -6.33026 -4.54816 -4.54800 -4.54507 -2.81898 -1.72675 -1.71632 -1.69235 -0.77020 -0.75847 -0.75826 -0.74649 -0.72128 -0.69888 -0.67753 -0.67473 -0.67425 -0.67046 -0.66986 -0.66748 -0.61164 -0.58867 -0.55274 -0.55091 -0.54722 -0.54054 -0.53918 -0.51963 -0.50299 -0.50081 -0.49488 -0.48173 -0.44034 -0.43124 -0.42783 -0.42562 -0.40645 -0.39843 -0.39512 -0.39429 -0.39187 -0.38898 -0.38733 -0.38597 -0.38476 -0.37999 -0.36584 -0.36151 -0.34985 -0.34749 -0.33975 -0.33791 -0.33755 -0.33503 -0.33200 -0.32516 -0.31959 -0.31273 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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 H C H C H H Ru C H H Cl Cl P C H C H H C H H C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H 0.204158 -0.190301 0.035969 0.037378 0.078175 0.065663 -0.296456 0.023754 0.090923 0.068041 -0.285420 -0.232272 0.185898 -0.203023 0.020082 0.005299 0.017313 0.051036 -0.008489 0.012903 0.011118 -0.207089 0.051193 -0.202716 0.029814 -0.018991 0.024653 0.009130 -0.010249 0.082900 0.028665 -0.006524 0.011177 0.011944 0.002570 0.021891 0.061369 0.010375 0.017861 0.014061 -0.040879 0.136072 0.038923 0.009264 0.030270 0.053792 -0.008126 0.011212 0.012458 -0.021603 0.009512 0.028809 0.009646 0.031910 0.016866 -0.007288 0.022520 0.010128 -0.023258 0.015706 0.012196 -0.008223 0.008794 0.027517 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 7 8 11 12 13 14 16 19 22 24 26 29 32 35 38 41 44 47 50 53 56 59 62 C C Ru C Cl Cl P C C C C C C C C C C C C C C C C C C 0.049827 0.181216 -0.296456 0.182718 -0.285420 -0.232272 0.185898 -0.182941 0.073648 0.015532 -0.155895 -0.172902 0.014791 0.101316 0.016597 0.085830 0.042297 0.134115 0.093326 0.015544 0.016718 0.058422 0.025359 0.004644 0.028088 0.00000 -7.57246880e-01 7.69752760e-01 6.23324404e-01 3.18866326e+02 -4.71095313e+00 3.26391655e+02 -3.50194838e-01 5.97672275e+00 3.38326267e+02 -225.3401 -8.0191 -0.0020 -0.0016 -0.0009 5.3065 8.0015 10.5713 37.6462 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 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