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 2873.0375380000055 AuxInfo=1/0/N:53;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;1;2;3;4;5;6;7;8;9;10;11;12/rA:53nWWWWWWWWWWWWO4O4O4O4OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;s1s5s11;s2s8s9;s3s6s12;s4s7s10;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:-1.6732,-.9643,2.9822;1.6731,-3.1344,-.0819;1.8771,1.0852,-2.8173;-1.8786,3.0151,-.0815;1.6732,-.9643,2.9822;1.8786,3.0151,-.0815;-1.8771,1.0851,-2.8173;-1.6731,-3.1344,-.0819;0,-2.168,-2.8153;-3.5533,.1158,-.0856;0,1.934,2.9855;3.5533,.1158,-.0857;0,.0072,1.7603;0,-1.6593,-.5824;1.4375,.8282,-.5894;-1.4375,.8283,-.5894;-2.8998,-1.6745,-.4167;2.8943,-.1652,1.713;-1.3051,-.7524,-3.0107;1.3058,2.5907,1.7174;2.8998,-1.6745,-.4167;-1.3058,2.5907,1.7174;1.3051,-.7524,-3.0107;-2.8943,-.1652,1.713;0,1.5108,-3.0212;-1.5777,-2.4246,1.7144;0,3.3383,-.4161;1.5777,-2.4246,1.7144;1.3643,.7881,3.7795;-1.3643,-3.2975,-2.0015;3.5392,2.0416,.2269;-3.5397,.4682,-2.002;-1.3643,.7881,3.7795;3.5397,.4682,-2.002;-3.5392,2.0416,.2269;1.3643,-3.2975,-2.0015;0,-4.0898,.2177;-2.1756,2.8306,-2.001;0,-1.5709,3.7779;2.1756,2.8306,-2.001;-2.7835,-1.609,4.1581;2.7819,-4.4596,.1324;2.4733,1.4247,-4.4175;-2.4704,4.6391,.127;2.7835,-1.609,4.1581;2.4705,4.6391,.127;-2.4733,1.4247,-4.4175;-2.7819,-4.4595,.1324;0,-2.8506,-4.4168;-5.2557,-.1802,.1265;0,3.2145,4.1651;5.2557,-.1802,.1265;0,.0019,.0006;/R:/0/N:53,41,45,51,48,50,42,44,49,47,52,46,43,39,33,29,37,35,30,32,36,38,31,34,40,26,24,28,22,18,20,17,21,27,19,23,25,13,14,16,15,1,5,11,8,10,2,4,9,7,12,6,3/E:(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)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,38.4,39.4,40.4,41.4 g09 /home/programes/qq/gaussian/g09.D01/g09/l1.exe "/scratch/96310/Gau-4273.inp" -scrdir="/scratch/96310/" chk=AlW12_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 53 184 184 184 184 184 184 184 184 184 184 184 184 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 27 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 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 26.9815413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 -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 -11.5300000 (Enter /home/programes/qq/gaussian/g09.D01/g09/l101.exe) Structure from the checkpoint file: "AlW12_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 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 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 13 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 12 661 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 0.0195469 0.0195456 0.0195393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 892 894 894 894 894 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3565.10513212077 -3700.14842605528 -135.043293934516 -3732.13159793307 -31.983171877786 -3868.48269932445 -136.351101391378 -3511.57846066816 356.904238656287 -3950.28384410963 -438.705383441466 -3682.99990423230 267.283939877321 -3996.34365569316 -313.343751460856 -3996.30461971192 0.039035981237 -3989.85327041710 6.451349294824 -4064.22938660925 -74.376116192154 -4008.63336315530 55.596023453956 -4038.96680888044 -30.333445725148 -4053.22720758626 -14.260398705817 -4061.92330024111 -8.696092654849 -4068.36487926542 -6.441579024315 -4068.72609738522 -0.361218119800 -4069.44163898841 -0.715541603182 -4069.96691589040 -0.525276901997 -4070.00317078934 -0.036254898932 -4070.03175648103 -0.028585691689 -4070.03525695021 -0.003500469189 -4070.03597182274 -0.000714872524 -4070.03619605564 -0.000224232906 -4070.03625112058 -0.000055064938 -4070.03626827892 -0.000017158338 -4070.03627318998 -0.000004911064 -4070.03627364085 -0.000000450862 -4070.03627422643 -0.000000585584 -4070.03627426259 -0.000000036162 -4070.03627427026 -0.000000007672 -4070.03627427687 -0.000000006607 -4070.03627427795 -0.000000001084 -4070.03627427757 0.000000000389 -4070.03627428 34 3.478336305758e+03 -3.854399032171e+04 1.649512808174e+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 W W W W W W W W W W W W 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 Al 3.796886 3.881471 3.992870 3.834148 3.796882 3.834143 3.992863 3.881462 3.626239 3.950785 3.775691 3.950791 -0.936046 -1.008976 -1.075438 -1.075407 -1.645835 -1.630013 -1.577172 -1.591549 -1.645830 -1.591550 -1.577176 -1.630015 -1.670697 -1.601509 -1.607471 -1.601513 -1.409760 -1.388400 -1.443995 -1.483999 -1.409758 -1.483997 -1.443999 -1.388402 -1.451517 -1.436060 -1.412522 -1.436065 -0.897295 -0.913401 -0.941982 -0.900480 -0.897292 -0.900478 -0.941982 -0.913401 -0.854860 -0.918331 -0.891385 -0.918330 0.229657 PT14622S 2025-12-19T10:17:20.000 -18.79494 -18.79490 -18.79489 -18.79486 -18.79486 -18.79484 -18.79483 -18.79476 -18.79429 -18.79429 -18.79425 -18.79424 -18.79423 -18.79422 -18.79421 -18.79420 -18.79419 -18.79418 -18.79411 -18.79410 -18.79242 -18.79239 -18.79236 -18.79235 -18.79233 -18.79231 -18.79230 -18.79230 -18.79225 -18.79224 -18.79221 -18.79207 -18.75831 -18.75830 -18.75829 -18.75817 -3.89860 -2.96687 -2.96686 -2.96685 -2.96685 -2.96683 -2.96682 -2.96677 -2.96675 -2.96673 -2.96673 -2.96669 -2.96662 -2.50185 -2.50184 -2.50184 -1.68428 -1.68422 -1.68422 -1.68415 -1.68294 -1.68293 -1.68293 -1.68289 -1.68288 -1.68266 -1.68252 -1.68250 -1.68249 -1.68248 -1.68246 -1.68245 -1.68177 -1.68175 -1.68174 -1.68151 -1.68149 -1.68145 -1.68139 -1.68138 -1.67993 -1.67992 -1.67988 -1.67940 -1.67938 -1.67937 -1.67936 -1.67927 -1.67925 -1.67877 -1.67875 -1.67874 -0.88582 -0.87129 -0.87122 -0.87121 -0.86447 -0.86441 -0.86436 -0.85277 -0.85274 -0.85274 -0.84892 -0.84889 -0.84707 -0.84116 -0.84115 -0.84106 -0.83846 -0.83845 -0.83312 -0.83307 -0.83304 -0.83041 -0.83038 -0.83035 -0.82612 -0.82539 -0.82535 -0.82534 -0.82500 -0.82498 -0.82494 -0.82477 -0.82473 -0.82175 -0.82173 -0.82169 -0.81729 -0.80876 -0.80875 -0.80862 -0.45078 -0.44652 -0.44649 -0.44647 -0.43011 -0.42272 -0.42270 -0.42263 -0.41976 -0.41974 -0.41966 -0.41605 -0.41596 -0.41119 -0.40434 -0.40432 -0.40425 -0.39175 -0.39170 -0.39018 -0.39014 -0.39003 -0.38565 -0.38556 -0.38555 -0.37155 -0.37153 -0.37144 -0.37010 -0.37008 -0.37007 -0.36230 -0.35547 -0.35541 -0.35535 -0.35263 -0.35260 -0.35253 -0.34842 -0.34837 -0.34776 -0.34774 -0.34771 -0.34518 -0.34501 -0.34497 -0.34117 -0.34116 -0.34014 -0.34012 -0.34008 -0.32708 -0.32708 -0.32706 -0.32691 -0.32688 -0.32278 -0.32276 -0.32268 -0.32065 -0.32059 -0.31567 -0.31480 -0.31473 -0.31468 -0.31033 -0.30556 -0.30551 -0.30534 -0.30127 -0.29814 -0.29516 -0.29504 -0.29501 -0.29434 -0.29432 -0.29424 -0.29015 -0.28758 -0.28757 -0.28752 -0.27866 -0.27863 -0.27425 -0.27422 -0.27417 -0.27179 -0.27177 -0.27175 -0.26229 -0.26223 -0.26219 -0.26188 -0.26182 -0.25501 -0.25501 -0.25499 -0.24932 -0.24929 -0.24928 -0.24767 -0.24766 -0.24764 -0.24692 -0.24204 -0.24198 -0.24192 -0.24093 -0.24093 -0.24090 -0.23978 -0.23972 -0.23972 -0.23795 -0.23783 -0.23718 -0.23712 -0.23707 -0.23049 -0.23046 -0.13288 -0.13277 -0.11997 -0.11982 -0.11980 -0.09379 -0.09329 -0.09323 -0.09319 -0.09317 -0.09303 -0.09300 -0.08202 -0.08201 -0.08193 -0.08021 -0.08021 -0.08017 -0.07886 -0.07879 -0.06985 -0.06981 -0.06972 -0.05304 -0.05294 -0.05277 -0.04982 -0.04971 -0.04967 -0.04877 -0.04870 -0.04865 -0.04406 -0.04403 -0.04399 -0.03104 0.00254 0.00954 0.00957 0.00959 0.01450 0.01705 0.01707 0.01708 0.03259 0.03263 0.03265 0.03410 0.03421 0.03783 0.03788 0.03790 0.04582 0.04585 0.04606 0.04608 0.04618 0.05034 0.05036 0.05039 0.06719 0.07014 0.07014 0.07020 0.07572 0.07580 0.07960 0.07963 0.07964 0.08601 0.08603 0.08605 0.08691 0.09766 0.09775 0.09776 0.10181 0.10183 0.11130 0.11131 0.11137 0.11282 0.11283 0.11287 0.11363 0.11370 0.12042 0.12063 0.12071 0.13290 0.13299 0.13308 0.13460 0.13784 0.13784 0.13791 0.15451 0.15455 0.15465 0.16952 0.18552 0.18555 0.18563 0.19558 0.19568 0.19758 0.19765 0.19775 0.20425 0.21697 0.21700 0.21713 0.24300 0.24310 0.24355 0.24383 0.25401 0.25465 0.26519 0.27493 0.27506 0.27522 0.27961 0.27969 0.27987 0.29973 0.30000 0.30028 0.30588 0.30591 0.30630 0.30987 0.30988 0.30995 0.32683 0.32689 0.33193 0.33268 0.33273 0.33282 0.33498 0.34670 0.34699 0.35237 0.35249 0.35252 0.35550 0.35887 0.35896 0.35903 0.36936 0.36949 0.37171 0.37180 0.37186 0.38320 0.38329 0.38363 0.39471 0.39495 0.39512 0.40543 0.40546 0.40570 0.40751 0.40753 0.40769 0.40836 0.40856 0.41403 0.41546 0.41562 0.41578 0.43104 0.43201 0.43203 0.43209 0.44749 0.44757 0.44763 0.44902 0.44942 0.46154 0.46177 0.46200 0.48563 0.48598 0.48950 0.48953 0.48977 0.51331 0.51350 0.51354 0.55391 0.55405 0.55407 0.57117 0.57145 0.57241 0.57243 0.57263 0.61751 0.61783 0.61821 0.65892 0.66791 0.66815 0.66821 0.68549 0.68566 0.68572 0.71259 0.74005 0.74008 0.84782 0.84793 0.84814 0.88576 0.90953 0.90963 0.90964 0.92948 0.92952 0.94751 0.94762 0.94810 0.95598 0.95828 0.95839 0.95846 0.97581 0.97592 0.97625 1.00731 1.00743 1.00769 1.01283 1.01301 1.01713 1.01730 1.01744 1.02724 1.03401 1.03417 1.03442 1.04983 1.04990 1.04997 1.05441 1.05461 1.05473 1.05480 1.05484 1.08371 1.08407 1.08457 1.08477 1.08498 1.09664 1.09693 1.09838 1.10738 1.12069 1.12314 1.12334 1.12337 1.16015 1.16017 1.16865 1.16884 1.16918 1.18151 1.18196 1.18197 1.19086 1.20213 1.20220 1.20224 1.21676 1.21688 1.21691 1.22374 1.22390 1.22398 1.23245 1.23254 1.23273 1.23291 1.23303 1.23371 1.23383 1.23457 1.26401 1.26423 1.26448 1.26508 1.26527 1.26545 1.26694 1.27840 1.28653 1.28718 1.28753 1.29018 1.29041 1.29276 1.29287 1.29292 1.32075 1.32105 1.35543 1.35613 1.35624 1.36083 1.36100 1.36106 1.37055 1.37099 1.37141 1.37438 1.38437 1.38467 1.39676 1.39734 1.39990 1.39997 1.40029 1.40066 1.40089 1.40091 1.43202 1.43246 1.43255 1.48113 1.48145 1.48148 1.49096 1.50386 1.51385 1.51410 1.51436 1.53539 1.53558 1.53568 1.56217 1.56533 1.56554 1.56567 1.57706 1.57739 1.57763 1.58854 1.58872 1.59028 1.59031 1.59052 1.59665 1.59696 1.59734 1.60637 1.60655 1.60656 1.61168 1.63492 1.63521 1.64714 1.64722 1.64750 1.65178 1.65190 1.65211 1.65557 1.65574 1.65581 1.66328 1.66333 1.66346 1.66374 1.66616 1.66619 1.66640 1.67015 1.67019 1.67281 1.67506 1.67508 1.67520 1.67624 1.67630 1.68328 1.68334 1.68343 1.68425 1.68754 1.68765 1.68851 1.68855 1.68858 1.69266 1.69288 1.69314 1.70475 1.70483 1.70486 1.70493 1.70506 1.70519 1.70533 1.70935 1.70950 1.70970 1.71131 1.71143 1.71152 1.71163 1.71169 1.71219 1.71241 1.71465 1.71473 1.71491 1.71765 1.71770 1.71775 1.72394 1.72409 1.72414 1.73002 1.73022 1.73961 1.73991 1.74202 1.74252 1.74286 1.74287 1.74308 1.74309 1.74728 1.74761 1.74786 1.76063 1.76085 1.76110 1.76775 1.78966 1.80382 1.80402 1.81087 1.81088 1.81110 1.81971 1.81974 1.81980 1.84325 1.84347 1.84353 1.84390 1.85448 1.85454 1.85477 1.85798 1.85798 1.85833 1.86214 1.86240 1.86330 1.86371 1.86374 1.87183 1.87204 1.87245 1.89460 1.89463 1.89466 1.89919 1.90607 1.90610 1.90618 1.92226 1.92227 1.92628 1.93717 1.93732 1.93779 1.93841 1.93848 1.93861 1.94027 1.94066 1.94125 1.95515 1.95532 1.95542 1.96321 1.96334 1.96346 1.96779 1.96792 1.97265 1.97269 1.97309 1.97339 1.97701 1.97734 1.97735 1.98643 1.98662 1.98690 2.00470 2.00495 2.00506 2.01358 2.01413 2.01448 2.01622 2.01639 2.02608 2.02616 2.02662 2.03213 2.03248 2.03345 2.03370 2.03402 2.04108 2.05578 2.06001 2.06030 2.06065 2.07236 2.07263 2.07480 2.07514 2.07544 2.07882 2.07890 2.07911 2.14122 2.14148 2.14158 2.17319 2.17384 2.17452 2.19149 2.19185 2.19187 2.19935 2.22198 2.22243 2.22376 2.24155 2.24952 2.25393 2.30984 2.31004 2.31013 2.33852 2.33867 2.34011 2.34015 2.34137 2.34794 2.35186 2.35203 2.36798 2.36801 2.36809 2.37562 2.37613 2.37650 2.45658 2.45770 2.45896 2.60294 2.71565 2.71579 2.71612 10.72303 13.57706 13.58208 13.58518 17.49041 17.49582 17.50075 20.32225 20.32470 20.99360 20.99397 20.99522 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 W W W W W W W W W W W W 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 Al 1.636907 1.637147 1.637054 1.635774 1.636909 1.635777 1.637051 1.637149 1.637611 1.638612 1.637786 1.638605 -0.778988 -0.777811 -0.778413 -0.778414 -0.743504 -0.743644 -0.743679 -0.743684 -0.743504 -0.743685 -0.743680 -0.743644 -0.743157 -0.743638 -0.743542 -0.743638 -0.706098 -0.706077 -0.705969 -0.706205 -0.706097 -0.706204 -0.705969 -0.706077 -0.706038 -0.706088 -0.706237 -0.706090 -0.547521 -0.547693 -0.547465 -0.547428 -0.547521 -0.547429 -0.547467 -0.547694 -0.547462 -0.547439 -0.547568 -0.547439 2.433519 -5.00000 -0.0001 -0.0002 0.0381 0.0381 -741.6192 -741.7036 -741.6111 0.0001 0.0001 0.0379 0.0254 -0.0590 0.0336 0.0001 0.0001 0.0379 -0.0023 -0.0511 0.9327 0.0005 0.1972 0.2596 0.0013 -0.5803 -0.5634 -0.0005 -19434.6211 -19425.4202 -19632.3583 -0.0052 0.0027 -0.0012 -287.9436 -0.0007 -2.6680 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