Gaussian 16 GINC-GATCHAN50 IROCA DMSO ES64L-G16RevA.03 24-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 10 10 21 21 166 (5D, 7F) def2TZVP 13 13 CS[SG(OS),X(C2H6)] CS[SG(OS),X(C2H6)] RwB97XD def2TZVP FOpt #P wB97XD/def2TZVP gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) opt freq 72.0858 0 1 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2631,-.79,1.3665;-.2631,.4376,0;1.1091,1.0645,0;-.2631,-.79,-1.3665;-.1842,-.2101,2.2961;-1.1925,-1.3786,1.361;.6239,-1.4299,1.2512;-1.1925,-1.3786,-1.361;-.1842,-.2101,-2.2961;.6239,-1.4299,-1.2512; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1442215.1.llarga3d.q/Gau-11715.inp" -scrdir="/sgetmp/1442215.1.llarga3d.q/" chk=/users/iroca/tfm/ligands/dmso/dmso_wb97xd_tzvpd_smd_water_opt.chk nproc=28 #P wB97XD/def2TZVP gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,24=10,25=1,30=1,70=32201,71=1,72=4,74=-58/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7 99/9=1/99 DMSO 1 2 3 4 5 6 7 8 9 10 12 32 16 12 1 1 1 1 1 1 12.0000000 31.9720718 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.8369 1.0984 1.1001 1.0997 1.5086 1.8369 1.1001 1.0984 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 106.0644 110.7195 108.1092 110.3293 109.7541 111.6862 106.1237 96.1309 106.1237 110.7195 106.0644 108.1092 110.3293 111.6862 109.7541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 5 5 6 6 7 7 1 1 1 3 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 10 66.9424 175.7141 -173.3579 -64.5861 -50.7174 58.0543 64.5861 -175.7141 -58.0543 173.3579 -66.9424 50.7174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 108 78 A' A" 95 71 A' A" 270 186 181.9401738279 6 2.78e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 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. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 18 ShMem 1 Linda. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 7746 LenC2= 2474 LenP2D= 6472. LDataN: DoStor=T MaxTD1= 6 Len= 172 Number of processors reduced to 21 by ecpmxn. NBasis= 166 RedAO= T EigKep= 1.08D-03 NBF= 95 71 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 95 71 Berny optimization. local minimum Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00343 0.06449 0.07263 0.07359 0.07542 0.09343 0.12499 0.13060 0.16000 0.16000 0.16000 0.16954 0.17846 0.21038 0.23410 0.27885 0.33672 0.33673 0.33710 0.33858 0.33954 0.34928 0.70099 -4.70603786e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.37998 2.05948 2.06126 2.06131 2.83482 3.37998 2.06126 2.05948 2.06131 1.87340 1.90525 1.90938 1.91301 1.92684 1.93481 1.85629 1.70407 1.85629 1.90525 1.87340 1.90938 1.91301 1.93481 1.92684 1.17440 3.08733 -3.03659 -1.12366 -0.91662 0.99630 1.12366 -3.08733 -0.99630 3.03659 -1.17440 0.91662 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00010 -0.00002 -0.00004 0.00001 -0.00009 -0.00010 -0.00004 -0.00002 0.00001 0.00019 -0.00002 -0.00000 -0.00005 -0.00005 -0.00006 -0.00008 0.00024 -0.00008 -0.00002 0.00019 -0.00000 -0.00005 -0.00006 -0.00005 -0.00086 -0.00089 -0.00083 -0.00085 -0.00091 -0.00093 0.00085 0.00089 0.00093 0.00083 0.00086 0.00091 0.00007 0.00002 0.00004 -0.00001 0.00011 0.00007 0.00004 0.00002 -0.00001 -0.00016 -0.00007 0.00001 0.00006 0.00008 0.00007 0.00001 -0.00029 0.00001 -0.00007 -0.00016 0.00001 0.00006 0.00007 0.00008 0.00005 -0.00004 -0.00001 -0.00010 0.00004 -0.00005 0.00010 0.00004 0.00005 0.00001 -0.00005 -0.00004 -0.00003 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00003 -0.00009 0.00001 0.00001 0.00003 0.00002 -0.00007 -0.00004 -0.00007 -0.00009 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00081 -0.00093 -0.00084 -0.00095 -0.00087 -0.00098 0.00095 0.00093 0.00098 0.00084 0.00081 0.00087 3.37995 2.05948 2.06126 2.06131 2.83484 3.37995 2.06126 2.05948 2.06131 1.87343 1.90516 1.90939 1.91301 1.92687 1.93483 1.85622 1.70403 1.85622 1.90516 1.87343 1.90939 1.91301 1.93483 1.92687 1.17359 3.08640 -3.03743 -1.12461 -0.91749 0.99532 1.12461 -3.08640 -0.99532 3.03743 -1.17359 0.91749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000008 0.001477 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.352681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.7886 1.0898 1.0908 1.0908 1.5001 1.7886 1.0908 1.0898 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 107.3379 109.1629 109.3996 109.6072 110.3999 110.8565 106.3578 97.636 106.3578 109.1629 107.3379 109.3996 109.6072 110.8565 110.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 5 5 6 6 7 7 1 1 1 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 67.2883 176.8908 -173.9835 -64.381 -52.5187 57.0838 64.381 -176.8908 -57.0838 173.9835 -67.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0031725167 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2631,-.79,1.3665;-.2631,.4376,0;1.1091,1.0645,0;-.2631,-.79,-1.3665;-.1842,-.2101,2.296;-1.1925,-1.3786,1.361;.6239,-1.4299,1.2512;-1.1925,-1.3786,-1.361;-.1842,-.2101,-2.296;.6239,-1.4299,-1.2512; 0.000000 1.836944 0.000000 2.681347 1.508645 0.000000 2.733038 1.836944 2.681347 0.000000 1.098419 2.386959 2.927324 3.709029 0.000000 1.100095 2.452442 3.621926 2.940969 1.804534 0.000000 1.099744 2.416539 2.832496 2.837011 1.797921 1.820374 0.000000 2.940969 2.452442 3.621926 1.100095 3.969335 2.721912 3.181998 0.000000 3.709029 2.386959 2.927324 1.098419 4.592096 3.969335 3.837166 1.804534 0.000000 2.837011 2.416539 2.832496 1.099744 3.837166 3.181998 2.502414 1.820374 1.797921 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2631,-.79,1.3665;-.2631,.4376,0;1.1091,1.0645,0;-.2631,-.79,-1.3665;-.1842,-.2101,2.296;-1.1925,-1.3786,1.361;.6239,-1.4299,1.2512;-1.1925,-1.3786,-1.361;-.1842,-.2101,-2.296;.6239,-1.4299,-1.2512; 6.8247729 6.6867107 4.1042601 -89.12018 -19.21521 -10.30250 -10.30249 -8.14001 -6.08776 -6.08698 -6.08152 -1.11358 -0.87929 -0.80308 -0.69135 -0.54520 -0.53469 -0.53439 -0.49355 -0.49030 -0.46080 -0.44498 -0.36393 -0.32234 0.10247 0.10375 0.12689 0.14848 0.17880 0.18223 0.18601 0.21600 0.23131 0.28203 0.28218 0.30547 0.31010 0.32058 0.34877 0.39035 0.40161 0.41369 0.44927 0.45779 0.49192 0.49688 0.51549 0.51625 0.53529 0.54739 0.56576 0.58090 0.59639 0.60899 0.63263 0.67552 0.78718 0.79706 0.86284 0.87035 0.88326 0.92093 0.94660 0.96650 0.98237 1.05193 1.07427 1.08192 1.11964 1.14855 1.45736 1.49403 1.50894 1.52261 1.55323 1.57288 1.58282 1.59777 1.59824 1.60941 1.63818 1.65596 1.67383 1.69826 1.71337 1.71774 1.73678 1.74304 1.76185 1.80168 1.85357 1.88489 1.88680 1.94883 2.01721 2.09461 2.09636 2.17040 2.18014 2.20163 2.25363 2.31628 2.32790 2.35580 2.35997 2.37302 2.38436 2.40045 2.40878 2.50778 2.60291 2.60769 2.64129 2.65543 2.68949 2.69582 2.72140 2.75259 2.83964 2.88322 2.89248 2.97185 3.02747 3.07573 3.12978 3.13941 3.17286 3.18179 3.21700 3.34025 3.40267 3.44751 3.45344 3.48294 3.50461 3.56141 3.60399 3.62180 3.62885 3.63726 3.65312 3.80223 3.90614 4.00609 4.23667 4.28400 4.29703 4.30485 4.48462 4.52548 5.26252 5.26279 5.33064 5.36253 5.50272 5.50322 5.58459 6.40578 6.43615 6.76761 6.78687 6.95446 9.16336 9.43256 9.53039 20.29931 22.25664 22.26519 43.56690 1-A'. -3.6306 -4.4698 -0.0000 5.7585 -35.6398 -33.7616 -27.3098 -2.5963 -0.0000 -0.0000 -3.4028 -1.5245 4.9273 -2.5963 -0.0000 -0.0000 -5.2970 -5.0390 0.0000 -4.1886 -7.7901 -0.0000 -1.3800 -0.1028 -0.0000 -0.0000 -108.4184 -165.6041 -202.8177 -27.1644 -0.0000 -30.2178 -0.0000 -0.0000 -0.0000 -44.9152 -54.2211 -62.3412 -0.0000 -0.0000 -7.9707 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2511,-.7798,1.3461;-.2605,.3979,0;1.0903,1.0504,0;-.2511,-.7798,-1.3461;-.1992,-.2114,2.2746;-1.1755,-1.3583,1.3223;.6179,-1.4322,1.2507;-1.1755,-1.3583,-1.3223;-.1992,-.2114,-2.2746;.6179,-1.4322,-1.2507; 0.000000 1.788608 0.000000 2.638334 1.500122 0.000000 2.692291 1.788608 2.638334 0.000000 1.089827 2.355554 2.903180 3.665421 0.000000 1.090774 2.381121 3.561425 2.882660 1.781947 0.000000 1.090798 2.384330 2.819669 2.815010 1.790618 1.796342 0.000000 2.882660 2.381121 3.561425 1.090774 3.899463 2.644565 3.137180 0.000000 3.665421 2.355554 2.903180 1.089827 4.549131 3.899463 3.819085 1.781947 0.000000 2.815010 2.384330 2.819669 1.090798 3.819085 3.137180 2.501379 1.796342 1.790618 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2579,-.7637,1.3461;-.2579,.4141,0;1.0981,1.0557,0;-.2579,-.7637,-1.3461;-.2014,-.1957,2.2746;-1.1869,-1.3347,1.3223;.6058,-1.423,1.2507;-1.1869,-1.3347,-1.3223;-.2014,-.1957,-2.2746;.6058,-1.423,-1.2507; 7.0925392 6.9107475 4.2355773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 10 MxSgA2= 10. 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. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 18 ShMem 1 Linda. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 7746 LenC2= 2476 LenP2D= 6493. LDataN: DoStor=T MaxTD1= 6 Len= 172 Number of processors reduced to 21 by ecpmxn. NBasis= 166 RedAO= T EigKep= 1.00D-03 NBF= 95 71 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 95 71 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 10 MxSgA2= 10. 1 = 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') -1.42837211e+00 -1.75857196e+00 3.10862447e-15 1 2 3 4 5 6 7 8 9 10 6 16 8 6 1 1 1 1 1 1 0.003225168 0.008319460 -0.004073967 0.005973539 -0.019489705 0.000000000 -0.009107203 -0.004811676 0.000000000 0.003225168 0.008319460 0.004073967 -0.001401433 -0.003430759 -0.004108428 0.005356477 0.004525867 -0.001597221 -0.005613381 0.002736123 0.000008780 0.005356477 0.004525867 0.001597221 -0.001401433 -0.003430759 0.004108428 -0.005613381 0.002736123 -0.000008780 0.019489705 0.005647189 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -553.251908996165 -553.251909809162 -0.000000812997 -553.251909855882 -0.000000046721 -553.251909858793 -0.000000002911 -553.251909859838 -0.000000001045 -553.251909859898 -0.000000000060 -553.251909859910 -0.000000000012 -553.251909860 7 5.518110558768e+02 -1.678932545593e+03 3.890339233433e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 39244940 LenY= 39209903 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. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT2085S 2025-10-24T20:20:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C S O C H H H H H H -0.416976 0.493099 -0.687727 -0.416976 0.174042 0.173663 0.166586 0.173663 0.174042 0.166586 -0.00000 -89.11587 -19.21113 -10.29733 -10.29732 -8.13681 -6.08461 -6.08380 -6.07812 -1.11701 -0.89077 -0.81087 -0.68916 -0.55196 -0.54033 -0.54021 -0.49690 -0.49003 -0.46493 -0.44293 -0.36548 -0.31974 0.10839 0.11331 0.12840 0.16039 0.17841 0.18335 0.18922 0.21864 0.23427 0.28146 0.28521 0.30486 0.31141 0.31830 0.35065 0.39200 0.40661 0.42176 0.45129 0.45846 0.49756 0.49831 0.51908 0.52315 0.53820 0.55118 0.56945 0.58860 0.60244 0.61526 0.64058 0.68175 0.80084 0.80165 0.87316 0.88021 0.88995 0.93060 0.94350 0.97361 0.98240 1.06024 1.07913 1.08289 1.13297 1.15725 1.46314 1.50100 1.50782 1.51959 1.54963 1.57888 1.58813 1.60257 1.60593 1.61850 1.64359 1.65985 1.67799 1.69910 1.71507 1.72442 1.73702 1.76047 1.76295 1.82280 1.86017 1.88606 1.90498 1.97701 2.03420 2.10318 2.11166 2.19361 2.19473 2.22216 2.28006 2.34052 2.35312 2.37241 2.37385 2.38860 2.40129 2.41649 2.42903 2.51082 2.61659 2.62443 2.65186 2.67415 2.70133 2.74804 2.75147 2.78093 2.83559 2.89789 2.89831 2.98905 3.05104 3.08131 3.14156 3.16232 3.18192 3.19087 3.20965 3.36624 3.41930 3.45402 3.46666 3.50919 3.51171 3.56210 3.62707 3.63571 3.66940 3.67265 3.68175 3.82581 3.90459 4.03380 4.26583 4.30793 4.32562 4.32767 4.49889 4.53639 5.26491 5.26553 5.33910 5.37437 5.51482 5.51717 5.60527 6.41304 6.44172 6.77756 6.80310 6.96494 9.17601 9.48066 9.55744 20.57607 22.30579 22.30713 43.58703 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C S O C H H H H H H -0.409043 0.489200 -0.695817 -0.409043 0.176212 0.170598 0.165542 0.170598 0.176212 0.165542 -0.00000 1-A'. -1.43080175e+00 -1.79450582e+00 -1.33226763e-15 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6367 -4.5612 -0.0000 5.8335 -35.6351 -33.7780 -27.0836 -2.6148 -0.0000 -0.0000 -3.4695 -1.6125 5.0820 -2.6148 -0.0000 -0.0000 -5.2761 -5.3404 0.0000 -4.0020 -7.7575 -0.0000 -1.4634 -0.1327 0.0000 -0.0000 -107.0848 -159.4124 -195.2477 -26.6137 -0.0000 -30.0357 -0.0000 -0.0000 -0.0000 -43.9855 -52.9536 -60.3777 -0.0000 -0.0000 -8.1695 (A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') 0 1-A' -553.2519099 7.04E-9 1.528E-5 -2.5481979,-1.2301367,3.7783346,-1.9549024,0.,0. CS [SG(O1S1),X(C2H6)] -1.416346 -1.8059371 0. 0.000014374 0.000008437 0.000010539 -0.000034167 -0.000019173 -0.000000000 0.000037263 -0.000022754 -0.000000000 0.000014374 0.000008437 -0.000010539 0.000008066 -0.000003966 0.000001620 -0.000009818 0.000028551 -0.000006161 -0.000014170 -0.000012058 -0.000003953 -0.000009818 0.000028551 0.000006161 0.000008066 -0.000003966 -0.000001620 -0.000014170 -0.000012058 0.000003953 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2511,-.7798,1.3461;-.2605,.3979,0;1.0903,1.0504,0;-.2511,-.7798,-1.3461;-.1992,-.2114,2.2746;-1.1755,-1.3583,1.3223;.6179,-1.4322,1.2507;-1.1755,-1.3583,-1.3223;-.1992,-.2114,-2.2746;.6179,-1.4322,-1.2507; Gaussian 16 GINC-GATCHAN50 IROCA DMSO ES64L-G16RevA.03 13 CS[SG(OS),X(C2H6)] RwB97XD def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2511,-.7798,1.3461;-.2605,.3979,0;1.0903,1.0504,0;-.2511,-.7798,-1.3461;-.1992,-.2114,2.2746;-1.1755,-1.3583,1.3223;.6179,-1.4322,1.2507;-1.1755,-1.3583,-1.3223;-.1992,-.2114,-2.2746;.6179,-1.4322,-1.2507; DMSO Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 32 16 12 1 1 1 1 1 1 12.0000000 31.9720718 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 3.6000000 13.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/ligands/dmso/dmso_wb97xd_tzvpd_smd_water_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.7886 1.0898 1.0908 1.0908 1.5001 1.7886 1.0908 1.0898 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 107.3379 109.1629 109.3996 109.6072 110.3999 110.8565 106.3578 97.636 106.3578 109.1629 107.3379 109.3996 109.6072 110.8565 110.3999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 5 5 6 6 7 7 1 1 1 3 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 10 67.2883 176.8908 -173.9835 -64.381 -52.5187 57.0838 64.381 -176.8908 -57.0838 173.9835 -67.2883 52.5187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00273 0.00412 0.05023 0.05151 0.05310 0.05452 0.08185 0.09471 0.11480 0.11713 0.13179 0.13203 0.15634 0.17214 0.20047 0.21319 0.32229 0.34552 0.34678 0.34712 0.35022 0.35065 0.35314 0.48333 Angle between quadratic step and forces= 70.33 degrees. 1 2 0.00050667 0.00000016 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.37998 2.05948 2.06126 2.06131 2.83482 3.37998 2.06126 2.05948 2.06131 1.87340 1.90525 1.90938 1.91301 1.92684 1.93481 1.85629 1.70407 1.85629 1.90525 1.87340 1.90938 1.91301 1.93481 1.92684 1.17440 3.08733 -3.03659 -1.12366 -0.91662 0.99630 1.12366 -3.08733 -0.99630 3.03659 -1.17440 0.91662 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -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 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00015 0.00004 -0.00000 0.00004 0.00003 -0.00006 0.00003 -0.00006 -0.00015 0.00005 0.00004 -0.00000 0.00003 0.00004 -0.00070 -0.00078 -0.00077 -0.00084 -0.00080 -0.00088 0.00084 0.00078 0.00088 0.00077 0.00070 0.00080 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00015 0.00004 -0.00000 0.00004 0.00003 -0.00006 0.00003 -0.00006 -0.00015 0.00005 0.00004 -0.00000 0.00003 0.00004 -0.00070 -0.00078 -0.00077 -0.00084 -0.00080 -0.00088 0.00084 0.00078 0.00088 0.00077 0.00070 0.00080 3.37994 2.05947 2.06125 2.06130 2.83486 3.37994 2.06125 2.05947 2.06130 1.87345 1.90510 1.90942 1.91300 1.92688 1.93484 1.85623 1.70410 1.85623 1.90510 1.87345 1.90942 1.91300 1.93484 1.92688 1.17370 3.08655 -3.03735 -1.12450 -0.91743 0.99542 1.12450 -3.08655 -0.99542 3.03735 -1.17370 0.91743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000008 0.001245 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.296722e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.7886 1.0898 1.0908 1.0908 1.5001 1.7886 1.0908 1.0898 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 107.3379 109.1629 109.3996 109.6072 110.3999 110.8565 106.3578 97.636 106.3578 109.1629 107.3379 109.3996 109.6072 110.8565 110.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 5 5 6 6 7 7 1 1 1 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 67.2883 176.8908 -173.9835 -64.381 -52.5187 57.0838 64.381 -176.8908 -57.0838 173.9835 -67.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 108 78 A' A" 95 71 A' A" 166 270 186 21 21 184.8369006937 10 10 6 2.78e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 Grimme-D2 -0.0031348405 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.788608 0.000000 2.638334 1.500122 0.000000 2.692291 1.788608 2.638334 0.000000 1.089827 2.355554 2.903180 3.665421 0.000000 1.090774 2.381121 3.561425 2.882660 1.781947 0.000000 1.090798 2.384330 2.819669 2.815010 1.790618 1.796342 0.000000 2.882660 2.381121 3.561425 1.090774 3.899463 2.644565 3.137180 0.000000 3.665421 2.355554 2.903180 1.089827 4.549131 3.899463 3.819085 1.781947 0.000000 2.815010 2.384330 2.819669 1.090798 3.819085 3.137180 2.501379 1.796342 1.790618 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2579,-.7637,1.3461;-.2579,.4141,0;1.0981,1.0557,0;-.2579,-.7637,-1.3461;-.2014,-.1957,2.2746;-1.1869,-1.3347,1.3223;.6058,-1.423,1.2507;-1.1869,-1.3347,-1.3223;-.2014,-.1957,-2.2746;.6058,-1.423,-1.2507; 7.0925392 6.9107475 4.2355773 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. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 18 ShMem 1 Linda. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 7746 LenC2= 2476 LenP2D= 6493. LDataN: DoStor=T MaxTD1= 6 Len= 172 Number of processors reduced to 21 by ecpmxn. NBasis= 166 RedAO= T EigKep= 1.00D-03 NBF= 95 71 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 95 71 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 10 MxSgA2= 10. 1 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A') Closed 1 1 1 -553.251909859927 -553.251909860 1 5.518110569195e+02 -1.678932540491e+03 3.890339171989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 39244940 LenY= 39209903 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. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 2953 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 39321600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. Estimated number of processors is: 18 FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.45D-14 4.76D-09 XBig12= 1.98D+01 1.78D+00. Estimated number of processors is: 18 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 21 vectors produced by pass 1 Test12= 1.45D-14 4.76D-09 XBig12= 3.09D+00 3.34D-01. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 21 vectors produced by pass 2 Test12= 1.45D-14 4.76D-09 XBig12= 1.59D-01 7.49D-02. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 21 vectors produced by pass 3 Test12= 1.45D-14 4.76D-09 XBig12= 5.56D-03 1.25D-02. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 21 vectors produced by pass 4 Test12= 1.45D-14 4.76D-09 XBig12= 7.83D-05 2.02D-03. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 21 vectors produced by pass 5 Test12= 1.45D-14 4.76D-09 XBig12= 8.53D-07 2.12D-04. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 17 vectors produced by pass 6 Test12= 1.45D-14 4.76D-09 XBig12= 7.36D-09 1.41D-05. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 7 vectors produced by pass 7 Test12= 1.45D-14 4.76D-09 XBig12= 4.74D-11 9.89D-07. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 1.45D-14 4.76D-09 XBig12= 2.65D-13 6.72D-08. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. 2 vectors produced by pass 9 Test12= 1.45D-14 4.76D-09 XBig12= 1.70D-15 6.30D-09. Estimated number of processors is: 18 CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 155 with 21 vectors. Estimated number of processors is: 18 FullF1: Do perturbations 1 to 1. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 2 to 2. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 3 to 3. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 4 to 4. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 5 to 5. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 6 to 6. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 7 to 7. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 8 to 8. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 9 to 9. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 10 to 10. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 11 to 11. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 12 to 12. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 13 to 13. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 14 to 14. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 15 to 15. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 16 to 16. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 17 to 17. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 18 to 18. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 19 to 19. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 20 to 20. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. FullF1: Do perturbations 21 to 21. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 18 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 62.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.534 7.208 62.323 -0.000 0.000 67.617 50.851 5.769 52.011 0.000 0.000 52.628 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT4533.600S 2025-10-24T20:24:09.000 -89.11587 -19.21113 -10.29733 -10.29732 -8.13681 -6.08461 -6.08380 -6.07812 -1.11701 -0.89077 -0.81087 -0.68916 -0.55196 -0.54033 -0.54021 -0.49690 -0.49003 -0.46493 -0.44293 -0.36548 -0.31974 0.10839 0.11331 0.12840 0.16039 0.17841 0.18335 0.18922 0.21864 0.23427 0.28146 0.28521 0.30486 0.31141 0.31830 0.35065 0.39200 0.40661 0.42176 0.45129 0.45846 0.49756 0.49831 0.51908 0.52315 0.53820 0.55118 0.56945 0.58860 0.60244 0.61526 0.64058 0.68175 0.80084 0.80165 0.87316 0.88021 0.88995 0.93060 0.94350 0.97361 0.98240 1.06024 1.07913 1.08289 1.13297 1.15725 1.46314 1.50100 1.50782 1.51959 1.54963 1.57888 1.58813 1.60257 1.60593 1.61850 1.64359 1.65985 1.67799 1.69910 1.71507 1.72442 1.73702 1.76047 1.76295 1.82280 1.86017 1.88606 1.90498 1.97701 2.03420 2.10318 2.11166 2.19361 2.19473 2.22216 2.28006 2.34052 2.35312 2.37241 2.37385 2.38860 2.40129 2.41649 2.42903 2.51082 2.61659 2.62443 2.65186 2.67415 2.70133 2.74804 2.75147 2.78093 2.83559 2.89789 2.89831 2.98905 3.05104 3.08131 3.14156 3.16232 3.18192 3.19087 3.20965 3.36624 3.41930 3.45402 3.46666 3.50919 3.51171 3.56210 3.62707 3.63571 3.66940 3.67265 3.68175 3.82581 3.90459 4.03380 4.26583 4.30793 4.32562 4.32767 4.49889 4.53639 5.26491 5.26553 5.33910 5.37437 5.51482 5.51717 5.60527 6.41304 6.44172 6.77756 6.80310 6.96494 9.17601 9.48066 9.55744 20.57607 22.30579 22.30713 43.58703 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C S O C H H H H H H -0.409043 0.489200 -0.695817 -0.409043 0.176211 0.170598 0.165542 0.170598 0.176211 0.165542 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C S O C 0.103309 0.489200 -0.695817 0.103309 -0.00000 1-A'. -1.43080175e+00 -1.79450613e+00 3.10443319e-15 5.85338119e+01 7.20781096e+00 6.23225085e+01 -2.14706787e-07 1.37099020e-08 6.76172567e+01 -40.5566 -0.0045 -0.0039 -0.0029 16.5922 38.8303 196.1574 251.8733 305.1385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A"|A'|A'|A"|A'|A'|A"|A"|A"|A'|A'|A'|A"|A'|A"|A"|A'|A'|A"|A'|A"|A'|A"|A' 196.1275 251.8712 305.1370 338.0610 388.0257 691.4044 720.9427 917.4279 954.7204 981.4915 1044.6138 1080.9813 1344.9333 1361.5435 1438.4839 1445.4059 1446.5818 1461.7470 3060.1567 3060.8431 3164.7508 3167.8478 3169.1193 3170.0808 1.0290 1.0617 2.5539 4.1362 3.2880 4.4846 4.0118 1.1976 1.3899 1.5314 1.3866 8.3541 1.2010 1.1956 1.0494 1.0487 1.0418 1.0469 1.0303 1.0304 1.1071 1.1069 1.1057 1.1059 0.0233 0.0397 0.1401 0.2785 0.2917 1.2631 1.2286 0.5939 0.7464 0.8692 0.8915 5.7516 1.2799 1.3059 1.2794 1.2909 1.2844 1.3179 5.6844 5.6877 6.5332 6.5444 6.5427 6.5478 0.0045 1.3835 1.4033 23.2077 14.0264 6.7156 20.6211 5.7654 16.4473 20.1722 43.6224 305.3289 3.9966 19.6569 21.2570 0.0267 16.2528 36.8875 3.4015 2.1713 0.3172 5.2219 1.1230 0.9730 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.00 -0.00 0.36 0.00 -0.03 -0.22 0.30 0.22 -0.26 -0.28 -0.18 0.22 -0.30 0.22 -0.36 -0.00 -0.03 0.26 0.28 -0.18 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 0.04 0.00 0.02 -0.01 0.00 0.43 -0.02 -0.03 -0.16 0.27 0.24 -0.20 -0.28 -0.21 -0.16 0.27 -0.24 0.43 -0.02 0.03 -0.20 -0.28 0.21 0.05 0.13 0.17 -0.05 -0.08 -0.00 -0.02 -0.12 0.00 0.05 0.13 -0.17 0.12 0.38 0.02 0.07 0.09 0.41 0.08 0.16 0.26 0.07 0.09 -0.41 0.12 0.38 -0.02 0.08 0.16 -0.26 0.14 0.11 -0.06 0.00 -0.00 -0.12 0.00 0.00 0.35 -0.14 -0.11 -0.06 0.30 0.26 -0.16 0.21 -0.00 0.23 0.21 0.22 -0.15 -0.21 0.00 0.23 -0.30 -0.26 -0.16 -0.21 -0.22 -0.15 -0.10 -0.01 0.11 0.14 -0.11 0.00 -0.03 0.23 -0.00 -0.10 -0.01 -0.11 -0.28 0.10 0.05 -0.21 0.16 -0.07 -0.21 -0.20 0.43 -0.21 0.16 0.07 -0.28 0.10 -0.05 -0.21 -0.20 -0.43 -0.02 -0.19 0.27 -0.03 0.17 0.00 0.07 0.03 0.00 -0.02 -0.19 -0.27 0.07 -0.28 0.32 0.04 -0.29 0.28 0.03 -0.10 0.08 0.04 -0.29 -0.28 0.07 -0.28 -0.32 0.03 -0.10 -0.08 0.04 0.21 -0.20 0.00 -0.00 0.20 -0.00 0.00 -0.00 -0.04 -0.21 -0.20 -0.09 0.03 -0.08 -0.05 0.36 -0.46 -0.07 0.07 -0.16 0.05 -0.36 -0.46 0.09 -0.03 -0.08 0.07 -0.07 -0.16 0.02 -0.06 -0.06 0.00 0.00 0.03 0.00 0.00 -0.01 -0.02 0.06 -0.06 -0.08 0.39 -0.32 -0.06 0.06 0.20 0.03 -0.11 0.41 0.06 -0.06 0.20 0.08 -0.39 -0.32 -0.03 0.11 0.41 0.10 -0.00 0.04 0.00 0.00 -0.05 -0.00 -0.00 0.04 -0.10 0.00 0.04 -0.18 -0.11 0.12 -0.08 0.30 -0.36 -0.12 -0.33 0.27 0.08 -0.30 -0.36 0.18 0.11 0.12 0.12 0.33 0.27 -0.11 -0.01 -0.03 0.01 -0.04 -0.00 0.08 0.08 0.00 -0.11 -0.01 0.03 0.19 0.14 -0.14 0.08 -0.32 0.38 0.12 0.30 -0.21 0.08 -0.32 -0.38 0.19 0.14 0.14 0.12 0.30 0.21 0.02 -0.09 -0.07 -0.00 0.05 0.00 -0.01 -0.02 -0.00 0.02 -0.09 0.07 -0.07 0.36 -0.33 -0.06 0.04 0.24 0.04 -0.12 0.41 -0.06 0.04 -0.24 -0.07 0.36 0.33 0.04 -0.12 -0.41 0.09 -0.01 -0.00 -0.29 -0.10 -0.00 0.49 0.21 -0.00 0.09 -0.01 0.00 -0.22 0.05 -0.03 -0.10 0.29 -0.25 -0.09 -0.24 0.18 -0.10 0.29 0.25 -0.22 0.05 0.03 -0.09 -0.24 -0.18 -0.00 -0.06 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.07 0.02 0.34 -0.19 -0.16 0.22 -0.33 0.15 0.20 -0.31 0.16 -0.22 -0.33 -0.02 -0.34 -0.19 -0.15 -0.20 -0.31 -0.00 -0.07 0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.07 -0.06 0.04 0.33 -0.19 -0.17 0.23 -0.32 0.17 0.22 -0.29 -0.17 0.23 0.32 0.04 0.33 0.19 0.17 0.22 0.29 0.01 -0.03 -0.03 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.15 -0.25 0.12 -0.24 0.36 0.25 0.25 0.29 0.05 0.24 -0.36 0.25 0.15 0.25 0.12 -0.25 -0.29 0.05 -0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.01 0.49 -0.10 0.02 -0.03 0.01 -0.26 0.13 0.16 0.37 0.03 -0.01 -0.26 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