Gaussian 09 19-Dec-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RBP86 GenECP SP #p bp86/genecp nosymm pop=(chelpg,readradii) geom=AllCheck SCRF=pcm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1785.8263209999968 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13,14,15,16,53;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/E:;;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:53nNbNbNbNbNbNbNbNbNbNbNbNbO1O1O1O1OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1P4/rB:;;;;;;;;;;;;;;;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:-1.8304,-1.0355,3.0905;1.8162,-3.2746,-.0283;1.9261,1.0926,-2.9992;-1.9097,3.2122,-.054;1.8153,-1.071,3.1025;1.9204,3.2065,-.0532;-1.9208,1.1032,-3.0026;-1.823,-3.2487,-.0508;-.0001,-2.2174,-3.0212;-3.7518,.0634,-.0347;.0088,2.0837,3.0691;3.7404,.0461,-.0278;-.0026,.0688,1.5714;-.0148,-1.4485,-.4816;1.2731,.7571,-.5308;-1.2694,.772,-.5337;-3.2459,-1.8535,-.3353;3.2161,-.3566,1.8734;-1.3433,-.7724,-3.418;1.3408,2.9279,1.8387;3.231,-1.8846,-.3162;-1.3235,2.937,1.8345;1.351,-.7846,-3.4082;-3.2505,-.3192,1.8721;.0083,1.5203,-3.3555;-1.8756,-2.5898,1.8278;.0123,3.7702,-.3416;1.8762,-2.6788,1.8839;1.399,.7906,3.7494;-1.4003,-3.2484,-2.019;3.532,2.0153,.2843;-3.5383,.4435,-2.01;-1.4103,.8116,3.7464;3.5402,.4138,-1.999;-3.5255,2.0389,.2751;1.3729,-3.2563,-2.001;-.0098,-4.0702,.2551;-2.1315,2.8497,-2.0145;-.0099,-1.6135,3.7287;2.1559,2.8344,-2.0088;-2.851,-1.6512,4.4676;2.8403,-4.7789,.049;2.7,1.556,-4.5828;-2.704,4.8477,.061;2.8315,-1.6597,4.4925;2.7274,4.8351,.0644;-2.6847,1.5737,-4.589;-2.8596,-4.7447,.0619;.0018,-3.1392,-4.5915;-5.5628,-.08,.0668;.0122,3.2799,4.4457;5.5496,-.1062,.0898;-.0034,.0325,.007;/R:/0/N:1,5,11,8,10,2,4,12,6,9,7,3,41,45,51,48,50,42,44,52,46,49,47,43,39,33,26,24,29,17,28,22,37,35,18,20,30,32,21,36,27,38,31,19,34,40,23,25;13,14,15,16,53/E:(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);(1,2,3,4)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4 g09 /home/programes/qq/gaussian/g09.D01/g09/l1.exe "/scratch/96318/Gau-5558.inp" -scrdir="/scratch/96318/" chk=PNb12_TZ_Q.chk mem=20GB #p bp86/genecp nosymm pop=(chelpg,readradii) geom=AllCheck SCRF=pcm 1/29=7,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=1,74=404/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,15=8,20=103,28=1/1,2 99/5=1,9=1/99 geometry connectivity Redundant internal coordinates found in file. 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 93 93 93 93 93 93 93 93 93 93 93 93 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 31 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 92.9060000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 30.9737634 9 9 9 9 9 9 9 9 9 9 9 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -199.2600000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -12.9400000 (Enter /home/programes/qq/gaussian/g09.D01/g09/l101.exe) Structure from the checkpoint file: "PNb12_TZ_Q.chk" 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) 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 6-31G* 1 2 3 4 5 6 7 8 9 10 11 12 LANL2DZ 1 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 41 13 F and up 0 1 2 2 2 342.9638405 139.9308014 43.3523405 12.4448533 4.3204837 -0.04474010 -20.05351000 -103.72440210 -41.04591650 -4.20462190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 112.8630617 22.9678676 4.9340673 2.79646690 42.88457860 75.18769660 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 63.6801963 23.0912429 24.4283647 4.2310090 4.94618460 24.83163760 137.91832920 50.97784710 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 99.3359636 64.0586472 37.0891011 12.0708574 3.1575323 3.00640590 25.53474580 178.95974520 92.95774900 18.47442560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 8 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 8 No pseudopotential on this center. 49 8 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 15 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 12 673 IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 53 53 53 1.00e+00 60 F PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0.0276095 0.0275373 0.0275044 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 882 882 882 886 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -4021.85036045211 -4025.05655763745 -3.206197185340 -4016.17982629797 8.876731339482 -3936.34080534813 79.839020949832 -4026.23588177010 -89.895076421966 -4030.57552044923 -4.339638679128 -4031.29102674419 -0.715506294961 -4031.73291644286 -0.441889698668 -4031.77707005415 -0.044153611296 -4031.79685303612 -0.019782981966 -4031.80148567861 -0.004632642489 -4031.80234963285 -0.000863954239 -4031.80259851162 -0.000248878772 -4031.80261964648 -0.000021134863 -4031.80262442710 -0.000004780613 -4031.80262534014 -0.000000913049 -4031.80262541709 -0.000000076947 -4031.80262543868 -0.000000021591 -4031.80262544194 -0.000000003256 -4031.80262544211 -0.000000000171 -4031.80262543474 0.000000007371 -4031.80262542928 0.000000005457 -4031.80262542765 0.000000001637 -4031.80262541923 0.000000008415 -4031.80262541775 0.000000001481 -4031.80262541744 0.000000000309 -4031.80262542 26 3.539353575683e+03 -3.666459938029e+04 1.577145652031e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2521069 IEndB= 2521069 NGot= 2684354560 MDV= 2682673688 LenX= 2682673688 LenY= 2681850132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O P 3.484985 3.682396 3.674197 3.697998 3.508678 3.696027 3.676484 3.668884 3.746883 3.591940 3.581569 3.648333 -1.458039 -1.659593 -1.641754 -1.612724 -1.666139 -1.654445 -1.711716 -1.661828 -1.688583 -1.666789 -1.700555 -1.623515 -1.674108 -1.638338 -1.694696 -1.653948 -1.603346 -1.641783 -1.648565 -1.626369 -1.596064 -1.625922 -1.646314 -1.657198 -1.646024 -1.641666 -1.585340 -1.644121 -1.246601 -1.274407 -1.277581 -1.280685 -1.240437 -1.280168 -1.276424 -1.283180 -1.295654 -1.256218 -1.265499 -1.267424 2.555389 PT10277.200S 2025-12-19T10:14:47.000 -18.67402 -18.67384 -18.67350 -18.67349 -18.67332 -18.67317 -18.67303 -18.67246 -18.66287 -18.66256 -18.66230 -18.66172 -18.66157 -18.66133 -18.66126 -18.66095 -18.66091 -18.66089 -18.66088 -18.66088 -18.66087 -18.66086 -18.66074 -18.66063 -18.66052 -18.66035 -18.66026 -18.66024 -18.66009 -18.65997 -18.65961 -18.65943 -18.65942 -18.65930 -18.65912 -18.65906 -6.30259 -4.52099 -4.52094 -4.52088 -2.07344 -2.07310 -2.07300 -2.07288 -2.07274 -2.07272 -2.07270 -2.07259 -2.07257 -2.07254 -2.07230 -2.07219 -1.21504 -1.21478 -1.21455 -1.21420 -1.21386 -1.21360 -1.21346 -1.21322 -1.21308 -1.21289 -1.21270 -1.21248 -1.21059 -1.21003 -1.20976 -1.20949 -1.20837 -1.20833 -1.20827 -1.20816 -1.20799 -1.20792 -1.20787 -1.20750 -1.20510 -1.20504 -1.20483 -1.20452 -1.20446 -1.20430 -1.20408 -1.20380 -1.20345 -1.20281 -1.20258 -1.20241 -0.84301 -0.75323 -0.75271 -0.75181 -0.71957 -0.71113 -0.71053 -0.70986 -0.70867 -0.70853 -0.70807 -0.70139 -0.70112 -0.70067 -0.69854 -0.69845 -0.68980 -0.68948 -0.68900 -0.68876 -0.68875 -0.68858 -0.68814 -0.68795 -0.68771 -0.68744 -0.68724 -0.68703 -0.68520 -0.68509 -0.68481 -0.68377 -0.68358 -0.68173 -0.68134 -0.68122 -0.67564 -0.67319 -0.67275 -0.67228 -0.38163 -0.30197 -0.30165 -0.30016 -0.28124 -0.27349 -0.27281 -0.27169 -0.25732 -0.25664 -0.25652 -0.25580 -0.25082 -0.25072 -0.24853 -0.24798 -0.24769 -0.23992 -0.23962 -0.23918 -0.23798 -0.23751 -0.23722 -0.23638 -0.23604 -0.23519 -0.22828 -0.22801 -0.22770 -0.22122 -0.22091 -0.22072 -0.22025 -0.21974 -0.21924 -0.20750 -0.20733 -0.20711 -0.20654 -0.20651 -0.20625 -0.20436 -0.20419 -0.20404 -0.20387 -0.20377 -0.20371 -0.20322 -0.20314 -0.19923 -0.19909 -0.19817 -0.18894 -0.18859 -0.18842 -0.18725 -0.18707 -0.18688 -0.18660 -0.18650 -0.18614 -0.18340 -0.18301 -0.18286 -0.18221 -0.18208 -0.17892 -0.17860 -0.17833 -0.17420 -0.17401 -0.17393 -0.17313 -0.17296 -0.17097 -0.16276 -0.15842 -0.15781 -0.15742 -0.15507 -0.15460 -0.15436 -0.15267 -0.14970 -0.14943 -0.14915 -0.14699 -0.14688 -0.14657 -0.14245 -0.14203 -0.14190 -0.13710 -0.13698 -0.13694 -0.13620 -0.13618 -0.13311 -0.13289 -0.13271 -0.13225 -0.13217 -0.13178 -0.13088 -0.13076 -0.12848 -0.12821 -0.12791 -0.12669 -0.11878 -0.11872 -0.11774 -0.11387 -0.11347 -0.11319 -0.11250 -0.11230 -0.11212 -0.10198 -0.10180 0.00460 0.00472 0.01066 0.01516 0.01521 0.01526 0.01660 0.01685 0.01733 0.02604 0.02607 0.02610 0.02708 0.02866 0.02878 0.02904 0.03245 0.03255 0.03589 0.03590 0.03600 0.04133 0.04169 0.04182 0.04297 0.04314 0.04378 0.04409 0.04416 0.04803 0.04807 0.04827 0.05045 0.05059 0.05071 0.05084 0.05813 0.05840 0.05870 0.06511 0.06536 0.06551 0.06804 0.06828 0.06863 0.07157 0.07177 0.07649 0.08082 0.08109 0.08736 0.08743 0.08777 0.09057 0.09091 0.09103 0.09278 0.09295 0.09303 0.09730 0.09876 0.09889 0.09899 0.09966 0.09983 0.09997 0.10175 0.10187 0.10299 0.11275 0.11307 0.11393 0.12307 0.12379 0.12390 0.12398 0.13923 0.14109 0.14166 0.14347 0.14374 0.14378 0.14545 0.15335 0.15384 0.17111 0.17207 0.17235 0.17313 0.17368 0.18861 0.18939 0.19043 0.19980 0.20038 0.20145 0.21681 0.21697 0.22154 0.22184 0.22215 0.22276 0.22339 0.22363 0.24638 0.24695 0.24727 0.25846 0.25943 0.25972 0.26339 0.26692 0.27785 0.27886 0.27969 0.27999 0.28125 0.28192 0.29536 0.31258 0.31297 0.31306 0.31428 0.31479 0.31494 0.32476 0.32587 0.32627 0.33546 0.33550 0.33630 0.34764 0.34768 0.34810 0.34857 0.34911 0.36392 0.36399 0.37572 0.37667 0.37877 0.37894 0.37947 0.38054 0.38147 0.38255 0.38837 0.40551 0.40592 0.40653 0.40855 0.40958 0.41028 0.41425 0.41613 0.41723 0.42549 0.42563 0.43952 0.43970 0.44030 0.44084 0.44133 0.44179 0.44364 0.45112 0.45152 0.45215 0.45372 0.45421 0.45443 0.45887 0.45900 0.47617 0.47830 0.47890 0.50074 0.50204 0.50292 0.50388 0.51572 0.51639 0.52954 0.53000 0.53034 0.56289 0.56357 0.56362 0.56441 0.56537 0.56559 0.58269 0.58322 0.61780 0.61816 0.61868 0.63679 0.63773 0.63911 0.66097 0.66140 0.66267 0.66601 0.66664 0.72442 0.72605 0.77673 0.77799 0.77826 0.78954 0.79033 0.79135 0.83446 0.83593 0.97784 0.99660 0.99689 1.00318 1.00397 1.00453 1.00954 1.01034 1.01093 1.01345 1.01461 1.01518 1.01541 1.04111 1.04161 1.04246 1.04638 1.06111 1.06233 1.06311 1.06544 1.06573 1.06639 1.07554 1.07565 1.07674 1.08710 1.08790 1.08811 1.10005 1.10036 1.10723 1.10791 1.11580 1.11670 1.11691 1.11879 1.11890 1.12345 1.13333 1.13402 1.15031 1.15147 1.15179 1.15979 1.17489 1.17652 1.17833 1.19642 1.22024 1.22034 1.22138 1.23475 1.23665 1.23719 1.23957 1.24044 1.24648 1.24828 1.25029 1.25508 1.25635 1.25735 1.26521 1.26591 1.26600 1.26827 1.28453 1.28780 1.28943 1.29277 1.29426 1.29566 1.30630 1.30732 1.30773 1.30919 1.31033 1.31786 1.31876 1.31969 1.32121 1.32273 1.33579 1.33611 1.34361 1.34400 1.34408 1.34646 1.34718 1.34921 1.35504 1.35551 1.35640 1.35854 1.35936 1.39392 1.39456 1.39559 1.39646 1.39675 1.40519 1.40750 1.40785 1.44775 1.44856 1.44950 1.46469 1.46637 1.46750 1.46837 1.46938 1.47082 1.47456 1.47546 1.47573 1.49547 1.49777 1.50053 1.51207 1.51318 1.51403 1.54806 1.54886 1.54996 1.55499 1.58915 1.61689 1.61805 1.61894 1.63389 1.63462 1.63557 1.63636 1.63734 1.63792 1.63930 1.64037 1.64650 1.68164 1.68488 1.68580 1.68743 1.68803 1.68977 1.69312 1.69488 1.69832 1.69895 1.69992 1.70791 1.70949 1.71120 1.72061 1.72233 1.73855 1.74007 1.74126 1.74853 1.78006 1.78968 1.78999 1.79024 1.79059 1.79087 1.79150 1.79297 1.79307 1.79384 1.79635 1.79652 1.79682 1.79696 1.79735 1.79770 1.79931 1.79962 1.79996 1.80259 1.80282 1.80377 1.80410 1.81024 1.81049 1.81096 1.81539 1.81577 1.81778 1.81801 1.81837 1.81976 1.81999 1.82193 1.82219 1.82241 1.82339 1.82368 1.82378 1.82428 1.82432 1.82490 1.82582 1.82635 1.82643 1.82668 1.82723 1.82760 1.82808 1.82818 1.82841 1.82882 1.82936 1.82991 1.83296 1.83301 1.84068 1.84109 1.84148 1.84166 1.84209 1.84268 1.84617 1.85266 1.85309 1.85565 1.85693 1.85710 1.85988 1.86117 1.86150 1.86393 1.86525 1.86649 1.87096 1.88737 1.88789 1.88894 1.88950 1.88990 1.90504 1.90649 1.90690 1.90691 1.91142 1.91167 1.91238 1.91312 1.91376 1.91476 1.92477 1.92528 1.92618 1.93001 1.93046 1.93226 1.94295 1.94398 1.95235 1.95393 1.95703 1.95824 1.95881 1.95979 1.96177 1.96442 1.96609 1.96700 1.97300 1.97618 1.97679 1.97767 1.98383 1.98427 1.99882 1.99989 2.00050 2.00479 2.00571 2.00643 2.01314 2.01410 2.01487 2.01522 2.01545 2.01589 2.01702 2.02513 2.02551 2.02583 2.03931 2.04054 2.04077 2.04551 2.04785 2.04931 2.05028 2.05178 2.05431 2.05599 2.05626 2.05714 2.05808 2.05962 2.05974 2.06636 2.06650 2.06733 2.07192 2.07259 2.08011 2.08048 2.08105 2.09627 2.09729 2.11392 2.11419 2.11456 2.11839 2.11931 2.12059 2.12342 2.12514 2.12611 2.12807 2.12907 2.13121 2.15984 2.16303 2.16666 2.17186 2.17993 2.18158 2.18304 2.18469 2.18791 2.19016 2.19189 2.19539 2.19824 2.22589 2.23017 2.23361 2.23865 2.23921 2.29201 2.29359 2.30435 2.31224 2.31582 2.31963 2.32169 2.32323 2.32598 2.32743 2.46917 2.47006 2.50027 2.50090 2.50158 2.75805 2.97482 2.97647 2.98527 8.38309 11.54456 11.57982 11.59513 13.09271 13.10916 13.11765 15.44332 15.44907 15.74803 15.76638 15.78875 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O P 1.048715 1.034371 1.037990 1.029120 1.047665 1.033286 1.036105 1.034677 1.043111 1.035302 1.029400 1.034059 -0.666148 -0.659083 -0.665347 -0.665544 -0.749965 -0.750318 -0.751116 -0.749397 -0.750336 -0.748689 -0.751558 -0.750566 -0.748212 -0.748601 -0.749606 -0.750716 -0.753670 -0.754028 -0.752535 -0.754240 -0.754372 -0.754257 -0.752831 -0.752552 -0.754267 -0.753825 -0.754013 -0.754080 -0.704701 -0.704288 -0.705454 -0.705103 -0.703247 -0.704707 -0.705580 -0.706586 -0.704397 -0.702216 -0.706593 -0.701947 1.710888 -15.00000 0.1033 -0.0966 0.3035 0.3348 -1180.5485 -1179.7367 -1177.8903 0.8488 -0.5944 -0.0516 -1.1567 -0.3449 1.5016 0.8488 -0.5944 -0.0516 8.8198 4.7773 -4.9289 -1.5132 -7.3449 3.8295 -0.5358 3.4852 9.0842 0.1949 -29591.3625 -29501.2701 -29969.0012 18.9452 -9.9764 34.4519 -732.9256 -20.2451 17.6024 -9864.0560 -9305.2988 -9291.3983 753.6511 -12.7372 11.8771 GINC-MAGINET224 SEGADO 2025-12-19T00:00:00.000 0 geometry connectivity -15 1 Version=EM64L-G09RevD.01 HF=-4031.8026254 RMSD=1.101e-09 Dipole=0.0120647,-0.0363183,0.1193516 Quadrupole=-0.8599446,-0.2564227,1.1163673,0.6310871,-0.4419478,-0.0383878 PG=C01 [X(Nb12O40P1)] 0 -1.8303509749 -1.0355414692 3.0905296024 0 1.8162156018 -3.2746227258 -0.0282991548 0 1.9261373972 1.0925880887 -2.9992404378 0 -1.9097317561 3.2122074705 -0.0540116452 0 1.8153254268 -1.0709921945 3.1024749409 0 1.9204115001 3.2065086485 -0.0532117106 0 -1.9208369901 1.1032041555 -3.0025841722 0 -1.8229627337 -3.2486867985 -0.0508168084 0 -0.0000602417 -2.21736436 -3.0212465524 0 -3.7518168569 0.0633537576 -0.0347107336 0 0.0087530537 2.0836607108 3.0690553215 0 3.7403954705 0.0460835846 -0.0277617885 0 -0.0026446357 0.0687715064 1.5714328156 0 -0.0148034411 -1.4485413654 -0.4815885109 0 1.2731207127 0.757060462 -0.5307520576 0 -1.2693765838 0.7719687835 -0.5337242488 0 -3.2458654209 -1.8534901803 -0.3353007733 0 3.2161373891 -0.3565556831 1.8733825542 0 -1.3433305631 -0.7723748424 -3.4179779769 0 1.3407965205 2.9279009477 1.8387391983 0 3.2310108384 -1.8846189122 -0.3161695788 0 -1.3234530712 2.9369610532 1.8344856592 0 1.3509656798 -0.784632968 -3.4082448742 0 -3.2505048983 -0.319226954 1.8720555796 0 0.0082656934 1.5203079758 -3.3554654967 0 -1.8756000669 -2.5897935788 1.8277712774 0 0.0123307508 3.7702093979 -0.3416143524 0 1.8762183246 -2.6788399167 1.8838502507 0 1.3989638125 0.7905834975 3.7493654388 0 -1.400252431 -3.2484052259 -2.018969444 0 3.5319780437 2.0153211352 0.2843212116 0 -3.5382927394 0.4435492134 -2.0100156448 0 -1.4103496959 0.811647697 3.7463677819 0 3.5402436385 0.4138171976 -1.9989599644 0 -3.5255374145 2.0389144728 0.2750571475 0 1.3729003702 -3.2562683024 -2.0010382106 0 -0.0097630583 -4.0702034644 0.2550728051 0 -2.1315211662 2.849694822 -2.0144823468 0 -0.0098985183 -1.6135346302 3.7286691548 0 2.1559269527 2.8344120007 -2.0087746678 0 -2.8510071699 -1.6511988777 4.4675899861 0 2.840293372 -4.7788902322 0.0490160197 0 2.7000392919 1.5559977924 -4.5828464904 0 -2.7040001972 4.8476847367 0.06096677 0 2.831546787 -1.6596664849 4.4924911953 0 2.7273865171 4.8350925584 0.0643937011 0 -2.6847396556 1.5736532278 -4.5890269711 0 -2.8595998844 -4.7447304636 0.0619098979 0 0.0017693155 -3.1392068975 -4.5915379805 0 -5.5627964261 -0.0800225162 0.0667761436 0 0.0121797046 3.2799307857 4.4456558525 0 5.5495937904 -0.106155185 0.0898146431 0 -0.0034063644 0.0324685487 0.0070266449