Gaussian 16 GINC-C203-16 UVIQOONF min-ts1-fo optimization ES64L-G16RevC.01 1-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 62 62 252 (5D, 7F) def2SVP 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP stable=opt SCF=(tight) guess=mix gfinputIntegral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None #geom=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3342289/uviqoonf.I1xG5tqbl8/Gau-2513102.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3342289/uviqoonf.I1xG5tqbl8/" Mem=211Gb NProcShared=64 Chk=min-ts1-fo.chk #UB3PW91/Def2SVP stable=opt SCF=(tight) guess=mix gfinput Integral(Sup 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/13=-1/1 5/5=2,32=2,38=5,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=5,53=158/8(-2) 99/5=1,9=1/99 min-ts1-fo optimization Structure from the checkpoint file: "min-ts1-fo.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. H -3.147322620932 -1.418254649824 2.062906915844 H -3.490191443426 0.131998436796 2.158535870708 Mo -1.951215184588 -0.218802028848 -0.141547578756 Cl -1.193500952912 -2.359814341727 0.452426394655 O -2.985798005240 -0.346355740293 -1.420744249336 O -3.257867771274 -0.595327046368 1.559476377947 Cl -2.082508530319 1.975334489706 0.704439518492 C 5.714592471761 0.560106143725 -0.086046201311 C 4.850746934816 0.455537182123 -1.161953919545 C 3.498425812859 0.007335628921 -0.985909925978 C 3.087132140275 -0.335745337666 0.347585631724 C 3.965320132100 -0.228507666574 1.412612301024 C 5.280943316830 0.221181982760 1.207414410083 H 6.739593228046 0.908060379709 -0.240392589241 H 5.165880941081 0.713619474971 -2.175892528109 H 2.061707271025 -0.683958887287 0.498264440432 H 3.634882909495 -0.494826452697 2.420506967071 H 5.967167408320 0.306336198245 2.053875925498 N 2.703566981716 -0.062372299098 -2.056237038037 H 1.768454306347 -0.372957346253 -1.758421007591 O -0.260117864618 0.178414734830 -0.897132810686 H -0.073061874841 1.118259414694 -1.053042906389 Recover connectivity data from disk. 269 A 252 A 452 269 1033.1432425269 22 1.00e+00 60 F 0.000000 1.590594 0.000000 2.780104 2.789604 0.000000 2.701407 3.794038 2.347524 0.000000 3.648408 3.646160 1.650144 3.282547 0.000000 0.971016 0.970489 2.177750 2.932675 3.002952 0.000000 3.807323 2.737491 2.355242 4.432534 3.274536 2.953110 0.000000 9.330887 9.484170 7.705478 7.519152 8.848722 9.194988 7.963826 0.000000 8.824961 8.983406 6.911053 6.860420 7.881716 8.617432 7.339158 1.383742 0.000000 7.449400 7.664454 5.519300 5.448522 6.508405 7.244977 6.154440 2.454935 1.435496 0.000000 6.556110 6.838093 5.063385 4.736208 6.325155 6.464912 5.673942 2.809650 2.452585 1.437038 0.000000 7.240723 7.501401 6.117262 5.663732 7.507319 7.233987 6.475698 2.434716 2.807185 2.454897 1.384556 0.000000 8.628748 8.823003 7.370034 7.010704 8.693005 8.584983 7.586202 1.405689 2.419483 2.834391 2.421215 1.405415 0.000000 10.414799 10.535921 8.764117 8.607728 9.876742 10.268833 8.936513 1.093399 2.149836 3.445616 3.902979 3.423566 2.166935 0.000000 9.571920 9.698100 7.460632 7.536298 8.254918 9.307302 7.901100 2.166128 1.092697 2.166865 3.433701 3.899528 3.420892 2.502107 0.000000 5.488287 5.851997 4.090144 3.661553 5.410534 5.425118 4.928374 3.902908 3.439988 2.178261 1.093368 2.160373 3.418429 4.996274 4.328999 0.000000 6.854116 7.157389 6.151813 5.537582 7.655761 6.947049 6.460275 3.423578 3.900710 3.445934 2.149963 1.093602 2.166513 4.322928 4.993114 2.491118 0.000000 9.276218 9.459545 8.233859 7.806931 9.625725 9.282171 8.330895 2.169668 3.407377 3.927389 3.408563 2.169025 1.093001 2.494470 4.324220 4.318939 2.493157 0.000000 7.282765 7.494313 5.035623 5.172888 5.731786 6.992577 5.888981 3.651767 2.382930 1.335013 2.449534 3.694934 4.168296 4.530843 2.584467 2.706258 4.592995 5.261184 0.000000 6.313482 6.576541 4.058816 4.196263 4.766303 6.026757 5.139073 4.386280 3.246953 1.932407 2.485067 3.860380 4.635381 5.353283 3.591301 2.296813 4.578411 5.711763 1.029365 0.000000 4.432509 4.446644 1.894334 3.022436 2.824692 3.952228 3.019116 6.041582 5.125219 3.763482 3.608014 4.832684 5.927420 7.068214 5.600280 2.842832 5.160525 6.892307 3.191384 2.271769 0.000000 5.059064 4.792048 2.479116 3.952065 3.280904 4.461460 2.803783 5.894367 4.969402 3.740880 3.750029 4.919529 5.880458 6.864172 5.373178 3.195588 5.330708 6.840799 3.179616 2.472340 0.970879 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8236815 0.1761011 0.1710926 33 -1502.35647858 1.0515 PT6375.600S Sat Jul 1 13:09:30 2023 0 -1502.3564786 1.051513 0. 0.413445 9.823E-9 C01 [X(C6H9Cl2Mo1N1O3)] 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-16 UVIQOONF min-ts1-fo wfn stability ES64L-G16RevC.01 1-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 60 C1[X(C6H9Cl2MoNO3)] C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP OPT=(calcall) SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts1-fo.chk #UB3PW91/Def2SVP OPT=(calcall) SCF=tight gfinput Integral(SuperFineGri 1/10=4,18=20,19=15,26=6,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=2205,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(-8) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 min-ts1-fo wfn stability Structure from the checkpoint file: "min-ts1-fo.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. H -3.147322620932 -1.418254649824 2.062906915844 H -3.490191443426 0.131998436796 2.158535870708 Mo -1.951215184588 -0.218802028848 -0.141547578756 Cl -1.193500952912 -2.359814341727 0.452426394655 O -2.985798005240 -0.346355740293 -1.420744249336 O -3.257867771274 -0.595327046368 1.559476377947 Cl -2.082508530319 1.975334489706 0.704439518492 C 5.714592471761 0.560106143725 -0.086046201311 C 4.850746934816 0.455537182123 -1.161953919545 C 3.498425812859 0.007335628921 -0.985909925978 C 3.087132140275 -0.335745337666 0.347585631724 C 3.965320132100 -0.228507666574 1.412612301024 C 5.280943316830 0.221181982760 1.207414410083 H 6.739593228046 0.908060379709 -0.240392589241 H 5.165880941081 0.713619474971 -2.175892528109 H 2.061707271025 -0.683958887287 0.498264440432 H 3.634882909495 -0.494826452697 2.420506967071 H 5.967167408320 0.306336198245 2.053875925498 N 2.703566981716 -0.062372299098 -2.056237038037 H 1.768454306347 -0.372957346253 -1.758421007591 O -0.260117864618 0.178414734830 -0.897132810686 H -0.073061874841 1.118259414694 -1.053042906389 Recover connectivity data from disk. Add virtual bond connecting atoms O21 and H20 Dist= 4.29D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 21 22 0.971 0.9705 2.3475 1.6501 2.1777 2.3552 1.8943 1.3837 1.4057 1.0934 1.4355 1.0927 1.437 1.335 1.3846 1.0934 1.4054 1.0936 1.093 1.0294 2.2718 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 19 3 3 20 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 21 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 20 22 22 109.1481 80.6969 140.9643 90.2303 102.4719 108.3915 105.4684 81.2026 152.0595 89.8677 110.0212 118.8936 119.7494 120.308 119.9683 119.7237 121.0878 121.5741 117.3375 117.2561 118.6121 124.1316 120.9152 118.1863 120.8985 120.4126 119.8957 119.6917 120.0186 120.0092 119.9721 108.9458 147.9564 153.8282 116.0422 90.116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 5 5 7 7 21 21 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 20 20 6 6 6 6 6 6 6 6 21 21 21 21 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 21 21 1 2 1 2 1 2 1 2 20 22 20 22 20 22 20 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 21 3 22 3.081 143.0616 110.7901 -109.2293 -142.1872 -2.2067 -69.4516 70.529 18.9109 -163.0768 -91.0546 86.9577 89.1902 -92.7975 159.8751 -22.1126 0.2687 179.9867 -179.7121 0.006 0.1068 -179.9542 -179.9124 0.0266 -0.467 179.3431 179.8034 -0.3865 0.3047 -179.6869 -179.4939 0.5145 -178.4227 1.3733 0.0546 -179.953 -179.9541 0.0384 -0.2687 179.7922 179.7388 -0.2002 83.1118 -168.0013 13.7845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00032 0.00202 0.00264 0.00302 0.00403 0.00474 0.00805 0.01220 0.01275 0.01498 0.01718 0.01761 0.02169 0.02259 0.02401 0.02561 0.02716 0.02801 0.02976 0.03476 0.04159 0.04897 0.05202 0.05520 0.08689 0.09251 0.10401 0.10786 0.11192 0.11836 0.12046 0.12196 0.13597 0.15229 0.17634 0.18219 0.18731 0.19006 0.19576 0.21234 0.21758 0.26591 0.29541 0.30339 0.32401 0.35871 0.36034 0.36089 0.36283 0.36430 0.39751 0.42431 0.42617 0.44906 0.51577 0.51790 0.51891 0.52419 0.54871 0.60207 -1.43323397e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.83397 1.83388 4.44509 3.11750 4.10904 4.44600 3.57635 2.61455 2.65616 2.06609 2.71281 2.06475 2.71509 2.52190 2.61657 2.06692 2.65534 2.06631 2.06535 1.94617 4.16373 1.83427 1.88164 1.41780 2.49017 1.58128 1.78689 1.88395 1.84155 1.41443 2.65470 1.57024 1.92133 2.09430 2.08802 2.09945 2.09405 2.08969 2.11390 2.12172 2.04757 2.04632 2.06993 2.16694 2.10994 2.06786 2.10538 2.10223 2.09138 2.08958 2.09452 2.09458 2.09408 1.90587 2.77785 2.59004 2.03053 1.64935 0.05954 2.53229 1.91725 -1.89318 -2.50646 -0.03371 -1.23932 1.23344 0.51068 -2.86872 -1.38622 1.51757 1.77055 -1.60884 3.00091 -0.37848 0.00131 3.14130 -3.14041 -0.00043 0.00151 -3.14134 -3.13996 0.00039 -0.00359 3.13658 3.13954 -0.00347 0.00318 -3.13478 -3.13690 0.00832 -3.12897 0.01110 -0.00051 -3.14107 3.13737 -0.00319 -0.00191 3.14094 3.13866 -0.00169 2.29293 -3.10892 0.24605 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00003 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 -0.00011 0.00000 -0.00001 0.00006 -0.00000 -0.00003 -0.00007 0.00002 -0.00002 0.00002 0.00010 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00006 0.00001 0.00004 -0.00001 0.00007 -0.00005 0.00008 -0.00004 0.00007 -0.00005 0.00006 -0.00006 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00055 0.00054 0.00065 0.00000 -0.00000 0.00005 -0.00000 -0.00004 -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 0.00023 0.00000 -0.00005 -0.00010 0.00013 0.00004 0.00015 -0.00010 0.00004 0.00002 -0.00019 0.00001 0.00004 -0.00004 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 -0.00006 0.00000 0.00004 0.00002 0.00018 -0.00006 0.00010 -0.00017 -0.00002 0.00002 0.00018 0.00009 0.00001 0.00012 0.00004 0.00004 -0.00004 0.00022 0.00014 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00009 -0.00004 0.00003 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00012 0.00000 -0.00005 -0.00005 0.00013 0.00000 0.00008 -0.00008 0.00002 0.00004 -0.00010 0.00001 0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00026 -0.00008 0.00001 0.00004 0.00004 0.00015 -0.00003 0.00008 -0.00011 -0.00000 0.00006 0.00017 0.00015 -0.00005 0.00021 0.00001 0.00011 -0.00009 0.00028 0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00046 0.00050 0.00068 1.83397 1.83388 4.44511 3.11750 4.10903 4.44600 3.57635 2.61455 2.65616 2.06609 2.71281 2.06475 2.71509 2.52190 2.61657 2.06692 2.65534 2.06631 2.06535 1.94617 4.16385 1.83427 1.88158 1.41775 2.49030 1.58129 1.78697 1.88388 1.84157 1.41447 2.65460 1.57024 1.92135 2.09428 2.08809 2.09945 2.09405 2.08969 2.11390 2.12172 2.04757 2.04632 2.06993 2.16693 2.10994 2.06786 2.10538 2.10223 2.09138 2.08958 2.09452 2.09458 2.09408 1.90587 2.77759 2.58996 2.03054 1.64939 0.05958 2.53244 1.91721 -1.89311 -2.50657 -0.03371 -1.23926 1.23360 0.51083 -2.86876 -1.38601 1.51758 1.77067 -1.60893 3.00119 -0.37840 0.00130 3.14130 -3.14042 -0.00043 0.00150 -3.14134 -3.13996 0.00039 -0.00358 3.13660 3.13955 -0.00346 0.00318 -3.13480 -3.13691 0.00830 -3.12900 0.01107 -0.00051 -3.14107 3.13738 -0.00318 -0.00190 3.14094 3.13866 -0.00168 2.29246 -3.10842 0.24672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000820 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.494608e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 21 22 0.9705 0.9704 2.3522 1.6497 2.1744 2.3527 1.8925 1.3836 1.4056 1.0933 1.4356 1.0926 1.4368 1.3345 1.3846 1.0938 1.4051 1.0934 1.0929 1.0299 2.2034 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 19 3 3 20 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 21 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 20 22 22 107.8099 81.2338 142.6762 90.6008 102.3811 107.9426 105.513 81.0407 152.1029 89.9679 110.0839 119.9945 119.635 120.2898 119.98 119.7302 121.1175 121.5654 117.317 117.2455 118.5982 124.1563 120.8908 118.4794 120.6295 120.4487 119.8271 119.7242 120.0073 120.0107 119.9819 109.1984 159.1592 148.3984 116.3407 94.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 5 5 7 7 21 21 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 20 6 6 6 6 6 6 6 6 21 21 21 21 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 21 1 2 1 2 1 2 1 2 20 22 20 22 20 22 20 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 21 3 3.4113 145.0896 109.8502 -108.4714 -143.6097 -1.9314 -71.0077 70.6706 29.2597 -164.3653 -79.4245 86.9505 101.4451 -92.1798 171.9395 -21.6855 0.0751 179.9831 -179.9325 -0.0245 0.0863 -179.9853 -179.9062 0.0222 -0.2056 179.7129 179.8826 -0.1988 0.1824 -179.6095 -179.7312 0.4769 -179.2768 0.6357 -0.0292 -179.9703 179.7582 -0.1828 -0.1092 179.9623 179.8319 -0.0966 131.375 -178.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1033.1432425269 22 22 22 1.00e+00 60 F 0.000000 1.590594 0.000000 2.780104 2.789604 0.000000 2.701407 3.794038 2.347524 0.000000 3.648408 3.646160 1.650144 3.282547 0.000000 0.971016 0.970489 2.177750 2.932675 3.002952 0.000000 3.807323 2.737491 2.355242 4.432534 3.274536 2.953110 0.000000 9.330887 9.484170 7.705478 7.519152 8.848722 9.194988 7.963826 0.000000 8.824961 8.983406 6.911053 6.860420 7.881716 8.617432 7.339158 1.383742 0.000000 7.449400 7.664454 5.519300 5.448522 6.508405 7.244977 6.154440 2.454935 1.435496 0.000000 6.556110 6.838093 5.063385 4.736208 6.325155 6.464912 5.673942 2.809650 2.452585 1.437038 0.000000 7.240723 7.501401 6.117262 5.663732 7.507319 7.233987 6.475698 2.434716 2.807185 2.454897 1.384556 0.000000 8.628748 8.823003 7.370034 7.010704 8.693005 8.584983 7.586202 1.405689 2.419483 2.834391 2.421215 1.405415 0.000000 10.414799 10.535921 8.764117 8.607728 9.876742 10.268833 8.936513 1.093399 2.149836 3.445616 3.902979 3.423566 2.166935 0.000000 9.571920 9.698100 7.460632 7.536298 8.254918 9.307302 7.901100 2.166128 1.092697 2.166865 3.433701 3.899528 3.420892 2.502107 0.000000 5.488287 5.851997 4.090144 3.661553 5.410534 5.425118 4.928374 3.902908 3.439988 2.178261 1.093368 2.160373 3.418429 4.996274 4.328999 0.000000 6.854116 7.157389 6.151813 5.537582 7.655761 6.947049 6.460275 3.423578 3.900710 3.445934 2.149963 1.093602 2.166513 4.322928 4.993114 2.491118 0.000000 9.276218 9.459545 8.233859 7.806931 9.625725 9.282171 8.330895 2.169668 3.407377 3.927389 3.408563 2.169025 1.093001 2.494470 4.324220 4.318939 2.493157 0.000000 7.282765 7.494313 5.035623 5.172888 5.731786 6.992577 5.888981 3.651767 2.382930 1.335013 2.449534 3.694934 4.168296 4.530843 2.584467 2.706258 4.592995 5.261184 0.000000 6.313482 6.576541 4.058816 4.196263 4.766303 6.026757 5.139073 4.386280 3.246953 1.932407 2.485067 3.860380 4.635381 5.353283 3.591301 2.296813 4.578411 5.711763 1.029365 0.000000 4.432509 4.446644 1.894334 3.022436 2.824692 3.952228 3.019116 6.041582 5.125219 3.763482 3.608014 4.832684 5.927420 7.068214 5.600280 2.842832 5.160525 6.892307 3.191384 2.271769 0.000000 5.059064 4.792048 2.479116 3.952065 3.280904 4.461460 2.803783 5.894367 4.969402 3.740880 3.750029 4.919529 5.880458 6.864172 5.373178 3.195588 5.330708 6.840799 3.179616 2.472340 0.970879 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8236815 0.1761011 0.1710926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.590742 0.000000 2.789231 2.785077 0.000000 2.739508 3.821360 2.352240 0.000000 3.647275 3.635546 1.649710 3.260117 0.000000 0.970493 0.970450 2.174409 2.949930 2.997975 0.000000 3.809347 2.725529 2.352722 4.457590 3.263161 2.944482 0.000000 9.503101 10.140645 7.928431 7.000895 8.712766 9.527227 9.161939 0.000000 8.913153 9.402622 7.033672 6.457316 7.734696 8.810469 8.169771 1.383562 0.000000 7.510679 7.999445 5.608162 5.074346 6.342109 7.389279 6.851788 2.455194 1.435560 0.000000 6.711643 7.422629 5.271901 4.195178 6.155312 6.760701 6.756053 2.809873 2.452268 1.436763 0.000000 7.494160 8.352605 6.429620 5.008719 7.357777 7.686742 7.937267 2.434248 2.806227 2.454425 1.384630 0.000000 8.876514 9.677821 7.676016 6.386884 8.556832 9.035351 9.067615 1.405578 2.419011 2.834431 2.421480 1.405145 0.000000 10.591864 11.212079 8.990589 8.093115 9.749647 10.611135 10.159092 1.093326 2.149739 3.445803 3.903130 3.423106 2.166845 0.000000 9.607764 9.970117 7.514912 7.218474 8.112769 9.413427 8.483255 2.165811 1.092620 2.166629 3.433181 3.898490 3.420361 2.501902 0.000000 5.630888 6.385212 4.285484 3.105104 5.222595 5.694129 5.911549 3.903580 3.442121 2.181586 1.093767 2.157943 3.417141 4.996862 4.331700 0.000000 7.180035 8.185096 6.528162 4.797062 7.508994 7.505870 8.125662 3.423243 3.899605 3.444910 2.149165 1.093443 2.166488 4.322745 4.991923 2.485762 0.000000 9.576306 10.458576 8.590687 7.133026 9.499030 9.815581 10.005333 2.169531 3.406916 3.927366 3.408737 2.168832 1.092936 2.494423 4.323728 4.316720 2.493473 0.000000 7.235926 7.514948 4.966962 4.988369 5.555404 6.949351 6.038316 3.651328 2.382403 1.334529 2.449146 3.694301 4.167848 4.530280 2.583597 2.711375 4.591789 5.260681 0.000000 6.241438 6.517547 3.942019 4.064490 4.573125 5.934662 5.142374 4.389542 3.249210 1.935332 2.489313 3.864688 4.639483 5.356094 3.591925 2.306562 4.582035 5.715914 1.029869 0.000000 4.446775 4.441045 1.892525 3.034476 2.823695 3.947595 3.018603 6.400515 5.368760 3.994376 4.010597 5.321751 6.389070 7.415467 5.739444 3.257501 5.703963 7.395696 3.186971 2.203352 0.000000 5.073518 4.787281 2.480723 3.967655 3.283067 4.458529 2.807084 6.689000 5.557388 4.291095 4.559974 5.892961 6.839417 7.643717 5.770081 3.958218 6.375245 7.874174 3.300531 2.476407 0.970653 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9574340 0.1678377 0.1541055 1.0515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.59D+02 7.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D+02 2.28D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 7.84D+00 4.77D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.70D-01 1.17D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 3.73D-03 9.36D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 3.03D-05 7.46D-04. 57 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.50D-07 4.41D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 7.20D-10 3.04D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.48D-12 2.56D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.67D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 158.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 1 8 1 -0.000038868 0.000177020 -0.000054846 0.000005531 -0.000008511 -0.000057796 -0.000016606 -0.000075536 -0.000156036 0.000243596 0.000243870 0.000182099 0.000161337 -0.000059518 0.000167439 -0.000127550 -0.000192948 0.000226654 -0.000134766 0.000056054 -0.000299238 -0.000038107 -0.000056289 0.000004133 -0.000010742 -0.000015835 0.000041019 0.000007270 0.000015132 0.000001011 0.000058444 0.000038635 -0.000012216 0.000044756 0.000009844 -0.000061109 -0.000023185 -0.000040425 -0.000061852 -0.000065063 -0.000073009 0.000015568 -0.000017778 -0.000014287 0.000088262 0.000075683 0.000063368 -0.000017893 0.000043697 0.000012551 -0.000085895 -0.000023842 -0.000060136 -0.000063866 0.000000695 0.000021261 0.000115327 0.000084701 0.000065184 -0.000017645 -0.000168672 0.000045894 0.000061291 -0.000060530 -0.000152319 -0.000014411 0.000299238 0.000099357 1.0515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.63D+02 6.77D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.76D+02 2.33D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 8.15D+00 4.81D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.68D-01 1.08D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 3.44D-03 9.01D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.81D-05 6.96D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.39D-07 3.67D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 6.85D-10 2.95D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.40D-12 2.49D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.64D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 158.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.86D+02 7.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.45D+02 1.92D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 6.65D+00 4.40D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-01 7.65D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.28D-03 7.51D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.98D-05 5.81D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.90D-08 3.07D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.69D-10 3.43D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.26D-12 2.11D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.17D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 158.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0510 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 6.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.29D+02 1.51D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 5.45D+00 3.45D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.08D-01 1.06D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 3.02D-03 7.64D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.48D-05 7.69D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.34D-07 4.28D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 5.86D-10 3.21D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.78D-12 1.84D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.22D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 159.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0513 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.87D+02 6.94D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D+02 1.78D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 6.29D+00 4.46D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.83D-01 1.02D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.45D-03 7.17D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.02D-05 6.07D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.54D-08 3.19D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.13D-10 3.49D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.25D-12 1.99D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.10D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 159.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0514 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.86D+02 7.01D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D+02 1.85D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 6.46D+00 4.30D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-01 9.53D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.63D-03 8.80D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.36D-05 7.74D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.10D-07 3.49D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.81D-10 3.62D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.64D-12 2.10D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.36D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0517 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.67D+02 7.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.67D+02 2.19D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 7.74D+00 4.66D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.60D-01 1.26D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 3.36D-03 8.85D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.81D-05 7.67D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.39D-07 3.94D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 6.77D-10 2.96D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.44D-12 2.19D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.60D+02 6.97D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.64D+02 1.98D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 7.03D+00 4.34D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.53D-01 9.25D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 4.03D-03 1.09D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 3.24D-05 7.09D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D-07 4.82D-05. 29 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 9.17D-10 3.96D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.80D-12 2.60D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.66D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 158.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0514 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.70D+02 7.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.51D+02 1.80D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 6.52D+00 3.87D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.85D-01 8.41D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.92D-03 9.05D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.48D-05 6.11D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.26D-07 5.10D-05. 29 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 6.77D-10 4.73D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.91D-12 2.09D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.32D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0514 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.82D+02 7.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.44D+02 1.87D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 6.66D+00 4.40D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-01 8.75D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.64D-03 8.78D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.31D-05 7.33D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.06D-07 3.38D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.79D-10 3.85D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.52D-12 2.30D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.28D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0514 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.86D+02 7.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D+02 1.85D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 6.51D+00 4.34D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-01 9.33D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.62D-03 8.80D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.34D-05 7.57D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.08D-07 3.44D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.77D-10 3.67D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.60D-12 2.12D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.34D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.62D+02 6.95D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.76D+02 2.39D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 8.31D+00 4.98D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.84D-01 1.36D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 3.86D-03 1.02D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 3.39D-05 8.90D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.69D-07 4.52D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.47D-10 3.84D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.06D-12 2.21D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.92D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 158.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0507 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.16D+02 6.89D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.21D+02 1.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 7.04D+00 4.96D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.46D-01 7.00D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.84D-03 7.19D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.57D-05 5.09D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.72D-08 2.82D-05. 29 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.31D-10 1.93D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.54D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 8.20D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 161.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0497 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586073. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.71D+02 7.68D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.69D+02 2.12D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.37D+01 5.05D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.85D-01 7.95D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.98D-03 5.51D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.30D-05 6.70D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.19D-07 4.10D-05. 28 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 5.44D-10 1.81D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.26D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.15D-14 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 168.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0503 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.27D+02 7.31D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.62D+02 1.72D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.26D+01 5.15D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.53D-01 6.10D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.49D-03 5.60D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.03D-05 5.28D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.01D-07 3.80D-05. 27 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.11D-10 1.47D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.79D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 8.41D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 162.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0504 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.15D+02 7.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.60D+02 2.10D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.14D+01 3.96D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.46D-01 6.02D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.42D-03 5.79D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.11D-05 5.08D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.08D-07 3.16D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.22D-10 1.50D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.81D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 8.47D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 160.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0508 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.10D+02 7.49D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.60D+02 2.28D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.02D+01 3.59D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.17D-01 6.18D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.10D-03 7.27D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.94D-05 5.39D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.02D-07 3.25D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.09D-10 1.83D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.86D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 7.97D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0520 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.05D+02 7.35D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.65D+02 2.53D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.16D+01 4.11D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.20D-01 6.32D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.13D-03 6.53D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.03D-05 5.39D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.05D-07 3.50D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.16D-10 1.75D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.93D-12 1.17D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 7.92D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0512 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.05D+02 7.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D+02 2.57D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.15D+01 3.83D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.17D-01 5.90D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.99D-03 6.96D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.95D-05 5.21D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.01D-07 3.36D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.15D-10 1.88D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.87D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 7.72D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 159.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.99D+02 7.29D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D+02 2.60D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.17D+01 3.65D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.05D-01 6.18D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.99D-03 6.82D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.98D-05 5.32D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.04D-07 3.35D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.16D-10 1.88D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.87D-12 1.13D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 7.52D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 69 vectors. Isotropic polarizability for W= 0.000000 159.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.04D+02 7.51D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D+02 2.62D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.14D+01 3.61D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.97D-01 5.59D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.89D-03 7.09D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.88D-05 5.32D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.90D-08 3.49D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.97D-10 1.89D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.71D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 6.92D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 159.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0513 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.98D+02 7.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D+02 2.63D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.15D+01 3.63D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.99D-01 5.82D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.92D-03 6.98D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.92D-05 5.22D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.00D-07 3.33D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.01D-10 1.97D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.75D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 6.96D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 158.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0517 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.03D+02 7.53D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.64D+02 2.66D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.14D+01 3.61D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.90D-01 5.38D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.83D-03 7.00D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.83D-05 5.26D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.70D-08 3.47D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.80D-10 1.92D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.60D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 6.48D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 159.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0512 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.97D+02 7.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D+02 2.66D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.14D+01 3.65D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.98D-01 5.32D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.87D-03 6.88D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.88D-05 5.18D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.76D-08 3.35D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.91D-10 1.92D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.66D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 6.61D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0518 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.03D+02 7.55D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.64D+02 2.68D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.14D+01 3.71D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.89D-01 5.38D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-03 6.92D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-05 5.23D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.53D-08 3.45D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.73D-10 1.82D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.53D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 6.25D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 159.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0512 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.96D+02 7.30D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D+02 2.68D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.14D+01 3.65D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.96D-01 5.20D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.83D-03 6.75D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.84D-05 5.15D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.57D-08 3.34D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.83D-10 1.72D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.59D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 6.35D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 158.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0512 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.94D+02 7.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.33D+02 2.29D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 7.90D+00 3.26D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.39D-01 5.44D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.35D-03 6.72D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.25D-05 5.14D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 6.35D-08 2.78D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 2.52D-10 2.21D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.11D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.72D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 159.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0513 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.90D+02 7.47D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.24D+02 2.11D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 5.60D+00 3.68D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D-01 6.27D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.76D-03 7.53D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.57D-05 5.91D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.31D-08 2.99D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.13D-10 2.67D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 7.33D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 496 with 69 vectors. Isotropic polarizability for W= 0.000000 158.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.94D+02 7.59D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.43D+02 2.48D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 9.62D+00 3.67D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.52D-01 5.03D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-03 5.55D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.29D-05 4.47D-04. 62 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 6.24D-08 3.08D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 2.49D-10 1.86D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.02D-12 1.31D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.51D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 496 with 69 vectors. Isotropic polarizability for W= 0.000000 159.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.99D+02 7.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 2.00D+02 3.18D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.47D+01 4.82D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.39D-01 6.00D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.19D-03 6.58D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.30D-05 5.82D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.24D-07 4.80D-05. 28 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 5.07D-10 2.33D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.41D-12 1.81D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.05D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0517 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.98D+02 7.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.97D+02 3.06D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.48D+01 5.59D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.62D-01 8.27D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.73D-03 6.87D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.61D-05 7.03D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D-07 4.78D-05. 29 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 6.02D-10 2.91D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.66D-12 1.87D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.08D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 159.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0517 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.05D+02 7.86D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 2.07D+02 3.28D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.53D+01 5.52D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 2.24D-01 7.46D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.97D-03 7.07D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.97D-05 6.15D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 1.10D-07 4.69D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.57D-10 2.63D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 2.15D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 8.98D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 159.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.00D+02 7.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D+02 2.91D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.16D+01 5.12D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.86D-01 6.37D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.60D-03 5.63D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.63D-05 5.24D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 8.66D-08 3.79D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.57D-10 2.50D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.36D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.45D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 159.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 3.96D+02 7.65D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.58D+02 2.72D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.02D+01 4.08D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.59D-01 5.21D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D-03 5.63D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-05 5.20D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.28D-08 3.54D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.00D-10 2.14D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.18D-12 1.16D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.56D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.01D+02 7.90D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.58D+02 2.74D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.05D+01 4.35D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.57D-01 5.53D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D-03 5.07D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-05 5.19D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.22D-08 3.63D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 2.99D-10 2.16D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.19D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.17D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 159.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 7.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.59D+02 2.74D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.07D+01 4.43D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.61D-01 5.59D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.46D-03 5.20D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.41D-05 5.32D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.25D-08 3.73D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.00D-10 2.14D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.25D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 7.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.58D+02 2.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.08D+01 4.38D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.62D-01 5.56D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.47D-03 5.19D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D-05 5.22D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.22D-08 3.71D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 2.99D-10 2.14D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.24D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 10 -1502.35761282 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 7.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.58D+02 2.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.07D+01 4.38D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.61D-01 5.55D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.47D-03 5.18D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D-05 5.21D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.21D-08 3.70D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 2.99D-10 2.14D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.24D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT262848.599S Sat Jul 1 14:25:11 2023 -2.3091 0.0021 0.0023 0.0024 5.1610 10.8762 24.3518 34.8403 38.5905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0272 27.5291 33.7419 52.8316 60.9465 67.3879 114.8485 148.3691 177.4827 187.6212 204.0626 213.3903 243.6472 284.1024 303.5054 323.7989 349.5518 385.2031 397.5480 414.9046 426.2574 437.2377 497.1135 533.1692 613.9513 638.5419 682.2565 685.2814 745.5452 790.7896 819.5551 837.3880 845.4253 927.7726 982.7594 999.6530 1013.4926 1031.2726 1074.5187 1088.4252 1154.8177 1160.5460 1204.4827 1340.6425 1346.9783 1388.8206 1473.7387 1493.3814 1548.0931 1587.9396 1612.2387 3185.0232 3192.0594 3199.6164 3209.4497 3215.9886 3423.3457 3754.2051 3785.5532 3856.9832 6.2323 6.4438 5.3925 6.6163 7.2218 7.1287 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AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts1-fo.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 min-ts1-fo wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts1-fo.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1026.6213879435 22 22 22 1.00e+00 60 F 0.000000 1.590742 0.000000 2.789231 2.785077 0.000000 2.739508 3.821360 2.352240 0.000000 3.647275 3.635546 1.649710 3.260117 0.000000 0.970493 0.970450 2.174409 2.949930 2.997975 0.000000 3.809347 2.725529 2.352722 4.457590 3.263161 2.944482 0.000000 9.503101 10.140645 7.928431 7.000895 8.712766 9.527227 9.161939 0.000000 8.913153 9.402622 7.033672 6.457316 7.734696 8.810469 8.169771 1.383562 0.000000 7.510679 7.999445 5.608162 5.074346 6.342109 7.389279 6.851788 2.455194 1.435560 0.000000 6.711643 7.422629 5.271901 4.195178 6.155312 6.760701 6.756053 2.809873 2.452268 1.436763 0.000000 7.494160 8.352605 6.429620 5.008719 7.357777 7.686742 7.937267 2.434248 2.806227 2.454425 1.384630 0.000000 8.876514 9.677821 7.676016 6.386884 8.556832 9.035351 9.067615 1.405578 2.419011 2.834431 2.421480 1.405145 0.000000 10.591864 11.212079 8.990589 8.093115 9.749647 10.611135 10.159092 1.093326 2.149739 3.445803 3.903130 3.423106 2.166845 0.000000 9.607764 9.970117 7.514912 7.218474 8.112769 9.413427 8.483255 2.165811 1.092620 2.166629 3.433181 3.898490 3.420361 2.501902 0.000000 5.630888 6.385212 4.285484 3.105104 5.222595 5.694129 5.911549 3.903580 3.442121 2.181586 1.093767 2.157943 3.417141 4.996862 4.331700 0.000000 7.180035 8.185096 6.528162 4.797062 7.508994 7.505870 8.125662 3.423243 3.899605 3.444910 2.149165 1.093443 2.166488 4.322745 4.991923 2.485762 0.000000 9.576306 10.458576 8.590687 7.133026 9.499030 9.815581 10.005333 2.169531 3.406916 3.927366 3.408737 2.168832 1.092936 2.494423 4.323728 4.316720 2.493473 0.000000 7.235926 7.514948 4.966962 4.988369 5.555404 6.949351 6.038316 3.651328 2.382403 1.334529 2.449146 3.694301 4.167848 4.530280 2.583597 2.711375 4.591789 5.260681 0.000000 6.241438 6.517547 3.942019 4.064490 4.573125 5.934662 5.142374 4.389542 3.249210 1.935332 2.489313 3.864688 4.639483 5.356094 3.591925 2.306562 4.582035 5.715914 1.029869 0.000000 4.446775 4.441045 1.892525 3.034476 2.823695 3.947595 3.018603 6.400515 5.368760 3.994376 4.010597 5.321751 6.389070 7.415467 5.739444 3.257501 5.703963 7.395696 3.186971 2.203352 0.000000 5.073518 4.787281 2.480723 3.967655 3.283067 4.458529 2.807084 6.689000 5.557388 4.291095 4.559974 5.892961 6.839417 7.643717 5.770081 3.958218 6.375245 7.874174 3.300531 2.476407 0.970653 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9574340 0.1678377 0.1541055 1 -1502.35761282 1.0516 PT3592.700S Sat Jul 1 14:26:19 2023 GINC-C203-16 UVIQOONF 2023-07-01T00:00:00.000 0 min-ts1-fo wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1502.3576128 S2=1.051568 S2-1=0. S2A=0.413917 RMSD=4.238e-09 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -3.1759881367 -0.9233562292 2.3647296731 0 -4.0635346887 0.2312810828 1.7247804968 0 -2.0147119401 -0.2852260168 -0.0896619438 0 -0.6772886779 -1.5109973531 1.4076079177 0 -2.6072282016 -1.336932454 -1.2141087527 0 -3.4418655513 -0.4901176652 1.5380067956 0 -3.1515477613 1.7593850665 -0.3396051775 0 5.8916139063 0.2950759861 -0.2048885795 0 4.8912448684 0.5578695802 -1.1238262055 0 3.5172564386 0.2645359608 -0.8289653791 0 3.2290248464 -0.3150205882 0.4537365941 0 4.242414896 -0.5720263107 1.3615846611 0 5.5772365815 -0.269877651 1.0431677718 0 6.9319235919 0.5269499895 -0.4485108474 0 5.1119874717 0.9968165271 -2.0997443215 0 2.1894606689 -0.5526635197 0.6969636711 0 4.0034035153 -1.0139780281 2.3327542382 0 6.3710614033 -0.4753574417 1.7657522282 0 2.5925918099 0.5438704818 -1.7497999738 0 1.6637845622 0.2886736995 -1.3853539446 0 -0.4711350752 0.4782975656 -0.8745512376 0 -0.6128749211 1.2620595876 -1.4293436861 Gaussian 16 GINC-C203-16 UVIQOONF min-ts1-fo frequency and population ES64L-G16RevC.01 1-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts1-fo.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 min-ts1-fo frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts1-fo.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 21 22 0.9705 0.9704 2.3522 1.6497 2.1744 2.3527 1.8925 1.3836 1.4056 1.0933 1.4356 1.0926 1.4368 1.3345 1.3846 1.0938 1.4051 1.0934 1.0929 1.0299 2.2034 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 19 3 3 20 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 21 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 20 22 22 107.8099 81.2338 142.6762 90.6008 102.3811 107.9426 105.513 81.0407 152.1029 89.9679 110.0839 119.9945 119.635 120.2898 119.98 119.7302 121.1175 121.5654 117.317 117.2455 118.5982 124.1563 120.8908 118.4794 120.6295 120.4487 119.8271 119.7242 120.0073 120.0107 119.9819 109.1984 159.1592 148.3984 116.3407 94.5009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 5 5 7 7 21 21 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 20 20 6 6 6 6 6 6 6 6 21 21 21 21 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 21 21 1 2 1 2 1 2 1 2 20 22 20 22 20 22 20 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 21 3 22 3.4113 145.0896 109.8502 -108.4714 -143.6097 -1.9314 -71.0077 70.6706 29.2597 -164.3653 -79.4245 86.9505 101.4451 -92.1798 171.9395 -21.6855 0.0751 179.9831 -179.9325 -0.0245 0.0863 -179.9853 -179.9062 0.0222 -0.2056 179.7129 179.8826 -0.1988 0.1824 -179.6095 -179.7312 0.4769 -179.2768 0.6357 -0.0292 -179.9703 179.7582 -0.1828 -0.1092 179.9623 179.8319 -0.0966 131.375 -178.128 14.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00202 0.00264 0.00302 0.00403 0.00474 0.00805 0.01220 0.01275 0.01498 0.01718 0.01761 0.02169 0.02259 0.02401 0.02561 0.02716 0.02801 0.02976 0.03476 0.04159 0.04897 0.05202 0.05520 0.08689 0.09251 0.10401 0.10786 0.11192 0.11836 0.12046 0.12196 0.13597 0.15229 0.17634 0.18219 0.18731 0.19006 0.19576 0.21234 0.21758 0.26591 0.29541 0.30339 0.32401 0.35871 0.36034 0.36089 0.36283 0.36430 0.39751 0.42431 0.42617 0.44906 0.51577 0.51790 0.51891 0.52419 0.54871 0.60207 Angle between quadratic step and forces= 77.54 degrees. 1 2 0.00028287 0.00000031 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.83397 1.83388 4.44509 3.11750 4.10904 4.44600 3.57635 2.61455 2.65616 2.06609 2.71281 2.06475 2.71509 2.52190 2.61657 2.06692 2.65534 2.06631 2.06535 1.94617 4.16373 1.83427 1.88164 1.41780 2.49017 1.58128 1.78689 1.88395 1.84155 1.41443 2.65470 1.57024 1.92133 2.09430 2.08802 2.09945 2.09405 2.08969 2.11390 2.12172 2.04757 2.04632 2.06993 2.16694 2.10994 2.06786 2.10538 2.10223 2.09138 2.08958 2.09452 2.09458 2.09408 1.90587 2.77785 2.59004 2.03053 1.64935 0.05954 2.53229 1.91725 -1.89318 -2.50646 -0.03371 -1.23932 1.23344 0.51068 -2.86872 -1.38622 1.51757 1.77055 -1.60884 3.00091 -0.37848 0.00131 3.14130 -3.14041 -0.00043 0.00151 -3.14134 -3.13996 0.00039 -0.00359 3.13658 3.13954 -0.00347 0.00318 -3.13478 -3.13690 0.00832 -3.12897 0.01110 -0.00051 -3.14107 3.13737 -0.00319 -0.00191 3.14094 3.13866 -0.00169 2.29293 -3.10892 0.24605 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00015 0.00000 -0.00007 -0.00006 0.00016 0.00000 0.00010 -0.00010 0.00002 0.00005 -0.00012 0.00001 0.00002 -0.00003 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00034 -0.00010 0.00001 0.00005 0.00004 0.00019 -0.00005 0.00010 -0.00015 -0.00000 0.00007 0.00021 0.00027 -0.00006 0.00034 0.00001 0.00022 -0.00011 0.00044 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00068 0.00059 0.00089 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00015 0.00000 -0.00007 -0.00006 0.00016 0.00000 0.00010 -0.00010 0.00002 0.00005 -0.00012 0.00001 0.00002 -0.00003 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00034 -0.00010 0.00001 0.00005 0.00004 0.00019 -0.00005 0.00010 -0.00015 -0.00000 0.00007 0.00021 0.00027 -0.00006 0.00034 0.00001 0.00022 -0.00011 0.00044 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00068 0.00059 0.00089 1.83397 1.83388 4.44511 3.11750 4.10903 4.44600 3.57635 2.61455 2.65616 2.06609 2.71281 2.06475 2.71509 2.52190 2.61657 2.06692 2.65534 2.06631 2.06535 1.94617 4.16388 1.83427 1.88157 1.41774 2.49033 1.58129 1.78699 1.88386 1.84157 1.41448 2.65458 1.57025 1.92135 2.09427 2.08811 2.09945 2.09405 2.08969 2.11390 2.12172 2.04757 2.04632 2.06993 2.16693 2.10994 2.06786 2.10538 2.10222 2.09138 2.08958 2.09452 2.09458 2.09408 1.90586 2.77751 2.58994 2.03054 1.64940 0.05958 2.53248 1.91720 -1.89309 -2.50661 -0.03371 -1.23925 1.23365 0.51095 -2.86877 -1.38588 1.51758 1.77078 -1.60895 3.00135 -0.37838 0.00130 3.14130 -3.14042 -0.00043 0.00150 -3.14134 -3.13996 0.00039 -0.00358 3.13660 3.13955 -0.00346 0.00317 -3.13480 -3.13691 0.00830 -3.12901 0.01106 -0.00051 -3.14107 3.13738 -0.00318 -0.00190 3.14094 3.13867 -0.00168 2.29225 -3.10833 0.24693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000991 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.654470e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 21 22 0.9705 0.9704 2.3522 1.6497 2.1744 2.3527 1.8925 1.3836 1.4056 1.0933 1.4356 1.0926 1.4368 1.3345 1.3846 1.0938 1.4051 1.0934 1.0929 1.0299 2.2034 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 19 3 3 20 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 21 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 20 22 22 107.8099 81.2338 142.6762 90.6008 102.3811 107.9426 105.513 81.0407 152.1029 89.9679 110.0839 119.9945 119.635 120.2898 119.98 119.7302 121.1175 121.5654 117.317 117.2455 118.5982 124.1563 120.8908 118.4794 120.6295 120.4487 119.8271 119.7242 120.0073 120.0107 119.9819 109.1984 159.1592 148.3984 116.3407 94.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 5 5 7 7 21 21 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 20 6 6 6 6 6 6 6 6 21 21 21 21 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 21 1 2 1 2 1 2 1 2 20 22 20 22 20 22 20 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 21 3 3.4113 145.0896 109.8502 -108.4714 -143.6097 -1.9314 -71.0077 70.6706 29.2597 -164.3653 -79.4245 86.9505 101.4451 -92.1798 171.9395 -21.6855 0.0751 179.9831 -179.9325 -0.0245 0.0863 -179.9853 -179.9062 0.0222 -0.2056 179.7129 179.8826 -0.1988 0.1824 -179.6095 -179.7312 0.4769 -179.2768 0.6357 -0.0292 -179.9703 179.7582 -0.1828 -0.1092 179.9623 179.8319 -0.0966 131.375 -178.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1026.6213879435 22 22 22 1.00e+00 60 F 0.000000 1.590742 0.000000 2.789231 2.785077 0.000000 2.739508 3.821360 2.352240 0.000000 3.647275 3.635546 1.649710 3.260117 0.000000 0.970493 0.970450 2.174409 2.949930 2.997975 0.000000 3.809347 2.725529 2.352722 4.457590 3.263161 2.944482 0.000000 9.503101 10.140645 7.928431 7.000895 8.712766 9.527227 9.161939 0.000000 8.913153 9.402622 7.033672 6.457316 7.734696 8.810469 8.169771 1.383562 0.000000 7.510679 7.999445 5.608162 5.074346 6.342109 7.389279 6.851788 2.455194 1.435560 0.000000 6.711643 7.422629 5.271901 4.195178 6.155312 6.760701 6.756053 2.809873 2.452268 1.436763 0.000000 7.494160 8.352605 6.429620 5.008719 7.357777 7.686742 7.937267 2.434248 2.806227 2.454425 1.384630 0.000000 8.876514 9.677821 7.676016 6.386884 8.556832 9.035351 9.067615 1.405578 2.419011 2.834431 2.421480 1.405145 0.000000 10.591864 11.212079 8.990589 8.093115 9.749647 10.611135 10.159092 1.093326 2.149739 3.445803 3.903130 3.423106 2.166845 0.000000 9.607764 9.970117 7.514912 7.218474 8.112769 9.413427 8.483255 2.165811 1.092620 2.166629 3.433181 3.898490 3.420361 2.501902 0.000000 5.630888 6.385212 4.285484 3.105104 5.222595 5.694129 5.911549 3.903580 3.442121 2.181586 1.093767 2.157943 3.417141 4.996862 4.331700 0.000000 7.180035 8.185096 6.528162 4.797062 7.508994 7.505870 8.125662 3.423243 3.899605 3.444910 2.149165 1.093443 2.166488 4.322745 4.991923 2.485762 0.000000 9.576306 10.458576 8.590687 7.133026 9.499030 9.815581 10.005333 2.169531 3.406916 3.927366 3.408737 2.168832 1.092936 2.494423 4.323728 4.316720 2.493473 0.000000 7.235926 7.514948 4.966962 4.988369 5.555404 6.949351 6.038316 3.651328 2.382403 1.334529 2.449146 3.694301 4.167848 4.530280 2.583597 2.711375 4.591789 5.260681 0.000000 6.241438 6.517547 3.942019 4.064490 4.573125 5.934662 5.142374 4.389542 3.249210 1.935332 2.489313 3.864688 4.639483 5.356094 3.591925 2.306562 4.582035 5.715914 1.029869 0.000000 4.446775 4.441045 1.892525 3.034476 2.823695 3.947595 3.018603 6.400515 5.368760 3.994376 4.010597 5.321751 6.389070 7.415467 5.739444 3.257501 5.703963 7.395696 3.186971 2.203352 0.000000 5.073518 4.787281 2.480723 3.967655 3.283067 4.458529 2.807084 6.689000 5.557388 4.291095 4.559974 5.892961 6.839417 7.643717 5.770081 3.958218 6.375245 7.874174 3.300531 2.476407 0.970653 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9574340 0.1678377 0.1541055 1 -1502.35761282 1.0516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586087. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 7.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.58D+02 2.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.07D+01 4.38D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.61D-01 5.55D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.47D-03 5.18D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.42D-05 5.21D-04. 61 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 7.21D-08 3.70D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 2.99D-10 2.14D-06. 5 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 5.24D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 159.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5580.900S Sat Jul 1 14:27:55 2023 -2.3096 -0.0013 0.0027 0.0031 5.1608 10.8760 24.3518 34.8404 38.5906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0272 27.5291 33.7420 52.8316 60.9465 67.3881 114.8485 148.3692 177.4827 187.6213 204.0625 213.3904 243.6472 284.1024 303.5060 323.7989 349.5522 385.2030 397.5480 414.9045 426.2572 437.2375 497.1135 533.1693 613.9514 638.5419 682.2564 685.2813 745.5451 790.7895 819.5550 837.3880 845.4253 927.7726 982.7594 999.6530 1013.4925 1031.2726 1074.5186 1088.4253 1154.8176 1160.5460 1204.4828 1340.6425 1346.9782 1388.8205 1473.7387 1493.3814 1548.0929 1587.9395 1612.2386 3185.0231 3192.0594 3199.6164 3209.4497 3215.9886 3423.3456 3754.2053 3785.5531 3856.9833 6.2323 6.4438 5.3924 6.6163 7.2218 7.1287 13.7445 6.7939 4.8402 7.4167 4.6856 9.0185 7.5366 5.5756 1.5660 14.4165 1.1132 8.1495 2.7731 2.6668 2.3171 2.0793 2.8635 7.0079 6.4704 1.2266 1.8808 4.7484 1.1344 2.0991 1.1206 4.6033 1.2568 1.4793 5.1214 1.3657 1.3282 2.1236 18.0278 1.4716 1.1392 1.1673 1.3183 1.9910 2.1779 4.1039 2.4111 2.3356 1.0943 4.6288 5.4335 1.0871 1.0885 1.0945 1.0952 1.0992 1.0746 1.0432 1.0659 1.0862 0.0015 0.0029 0.0036 0.0109 0.0158 0.0191 0.1068 0.0881 0.0898 0.1538 0.1150 0.2420 0.2636 0.2651 0.0850 0.8906 0.0801 0.7125 0.2582 0.2705 0.2480 0.2342 0.4169 1.1737 1.4370 0.2947 0.5158 1.3138 0.3715 0.7734 0.4435 1.9018 0.5293 0.7502 2.9143 0.8041 0.8038 1.3307 12.2637 1.0272 0.8951 0.9264 1.1269 2.1084 2.3282 4.6638 3.0854 3.0690 1.5452 6.8769 8.3212 6.4977 6.5347 6.6016 6.6467 6.6983 7.4199 8.6625 8.9995 9.5205 0.5569 1.0778 0.6619 0.0355 0.3659 5.7469 4.7696 31.8984 3.5372 6.0071 0.5412 0.0687 1.3577 20.3490 291.4106 8.3361 4.4272 146.0861 4.8713 7.6261 68.7975 83.8991 5.1990 0.8837 0.0231 34.7181 96.2697 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8 0.195584e+01 0.291334 0.670822 9 0.173809e+01 0.240073 0.552788 10 0.167892e+01 0.225031 0.518152 11 0.159626e+01 0.203104 0.467664 12 0.155544e+01 0.191853 0.441758 13 0.144631e+01 0.160260 0.369012 14 0.134022e+01 0.127177 0.292837 15 0.130067e+01 0.114167 0.262879 16 0.126518e+01 0.102154 0.235217 17 0.122715e+01 0.088899 0.204697 18 0.118462e+01 0.073580 0.169424 19 0.117211e+01 0.068967 0.158803 20 0.115612e+01 0.063003 0.145070 21 0.114658e+01 0.059403 0.136782 22 0.113797e+01 0.056131 0.129245 23 0.109989e+01 0.041349 0.095209 24 0.108262e+01 0.034475 0.079383 25 0.105449e+01 0.023044 0.053061 0.100000e+01 0.000000 0.000000 0.215471e+09 8.333388 19.188335 0.551518e+07 6.741560 15.523015 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1502.3576128 1.051568 0. 0.413917 5.346E-9 7.901E-6 0.1499372 0.166773 -1502.1908398 -1502.1898956 -1502.2561604 C01 [X(C6H9Cl2Mo1N1O3)] -1.6056531 0.1669408 2.4671924 0.3713856 0.0384274 -0.0228462 0.0428444 0.3638668 -0.05661 -0.0000947 -0.034162 0.3760538 0.4381312 -0.0168204 -0.0400338 0.0020496 0.359071 0.0045181 -0.0144393 0.0189098 0.3140796 2.9045691 0.0468183 -0.0021391 0.0592222 2.5944703 -0.1528986 0.074343 -0.1385919 2.2711464 -0.708177 0.2890659 -0.2760766 0.2553439 -0.5580159 0.288053 -0.31475 0.3715903 -0.7012319 -0.5960566 -0.322971 -0.2622514 -0.4100023 -0.8550234 -0.4682296 -0.4155299 -0.541155 -0.8168275 -0.8277197 -0.067029 0.2963965 -0.0657565 -0.4980968 0.0969163 0.296217 0.0773449 -0.7205244 -0.61398 0.3631007 -0.0202967 0.4754594 -0.9789293 0.1205572 0.0134566 0.0714746 -0.3440348 0.0961429 0.0655647 -0.085258 0.0718714 -0.1380833 0.0331177 -0.1028808 0.0311327 -0.2388392 0.0118894 -0.0452184 0.148389 -0.0034445 -0.0832305 -0.0913134 0.0369573 -0.1036408 0.1379539 -0.04593 0.0254845 -0.0966945 0.01887 0.1034197 0.0552866 -0.0831583 0.0535668 -0.0292895 0.1665039 -0.0125435 0.0829401 -0.0218671 -0.0702704 -0.0198752 0.1292337 -0.0104835 -0.0116415 -0.300739 0.0383508 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199.0114536|-9.8529765|122.6537423|20.0248968|-31.7312232|156.1778247 0.000001508 -0.000012648 -0.000002891 0.000001668 -0.000005821 0.000007276 0.000001221 0.000003749 -0.000001192 -0.000002871 -0.000005713 -0.000008691 -0.000003019 0.000016896 -0.000006997 0.000001874 -0.000005886 0.000004670 -0.000000355 0.000011921 0.000017477 0.000000083 -0.000002736 -0.000001488 -0.000000430 0.000005989 0.000001602 -0.000000333 0.000005826 0.000000656 -0.000000115 -0.000004608 -0.000003736 0.000000367 -0.000013630 -0.000006970 0.000000545 -0.000012830 -0.000005855 0.000000231 -0.000002144 -0.000000461 -0.000001044 0.000013926 0.000005228 0.000000034 -0.000005496 -0.000005106 0.000000799 -0.000021430 -0.000010465 0.000001035 -0.000019839 -0.000008245 -0.000001406 0.000016994 0.000003724 -0.000000497 0.000008984 0.000002196 0.000000373 0.000012565 0.000006478 0.000000329 0.000015932 0.000012789 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts1-fo.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 min-ts1-fo NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts1-fo.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1026.6213879435 22 22 22 1.00e+00 60 F 0.000000 1.590742 0.000000 2.789231 2.785077 0.000000 2.739508 3.821360 2.352240 0.000000 3.647275 3.635546 1.649710 3.260117 0.000000 0.970493 0.970450 2.174409 2.949930 2.997975 0.000000 3.809347 2.725529 2.352722 4.457590 3.263161 2.944482 0.000000 9.503101 10.140645 7.928431 7.000895 8.712766 9.527227 9.161939 0.000000 8.913153 9.402622 7.033672 6.457316 7.734696 8.810469 8.169771 1.383562 0.000000 7.510679 7.999445 5.608162 5.074346 6.342109 7.389279 6.851788 2.455194 1.435560 0.000000 6.711643 7.422629 5.271901 4.195178 6.155312 6.760701 6.756053 2.809873 2.452268 1.436763 0.000000 7.494160 8.352605 6.429620 5.008719 7.357777 7.686742 7.937267 2.434248 2.806227 2.454425 1.384630 0.000000 8.876514 9.677821 7.676016 6.386884 8.556832 9.035351 9.067615 1.405578 2.419011 2.834431 2.421480 1.405145 0.000000 10.591864 11.212079 8.990589 8.093115 9.749647 10.611135 10.159092 1.093326 2.149739 3.445803 3.903130 3.423106 2.166845 0.000000 9.607764 9.970117 7.514912 7.218474 8.112769 9.413427 8.483255 2.165811 1.092620 2.166629 3.433181 3.898490 3.420361 2.501902 0.000000 5.630888 6.385212 4.285484 3.105104 5.222595 5.694129 5.911549 3.903580 3.442121 2.181586 1.093767 2.157943 3.417141 4.996862 4.331700 0.000000 7.180035 8.185096 6.528162 4.797062 7.508994 7.505870 8.125662 3.423243 3.899605 3.444910 2.149165 1.093443 2.166488 4.322745 4.991923 2.485762 0.000000 9.576306 10.458576 8.590687 7.133026 9.499030 9.815581 10.005333 2.169531 3.406916 3.927366 3.408737 2.168832 1.092936 2.494423 4.323728 4.316720 2.493473 0.000000 7.235926 7.514948 4.966962 4.988369 5.555404 6.949351 6.038316 3.651328 2.382403 1.334529 2.449146 3.694301 4.167848 4.530280 2.583597 2.711375 4.591789 5.260681 0.000000 6.241438 6.517547 3.942019 4.064490 4.573125 5.934662 5.142374 4.389542 3.249210 1.935332 2.489313 3.864688 4.639483 5.356094 3.591925 2.306562 4.582035 5.715914 1.029869 0.000000 4.446775 4.441045 1.892525 3.034476 2.823695 3.947595 3.018603 6.400515 5.368760 3.994376 4.010597 5.321751 6.389070 7.415467 5.739444 3.257501 5.703963 7.395696 3.186971 2.203352 0.000000 5.073518 4.787281 2.480723 3.967655 3.283067 4.458529 2.807084 6.689000 5.557388 4.291095 4.559974 5.892961 6.839417 7.643717 5.770081 3.958218 6.375245 7.874174 3.300531 2.476407 0.970653 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9574340 0.1678377 0.1541055 1 -1502.35761282 1.0516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H H Mo Cl O O Cl C C C C C C H H H H H N H O H 1 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 1 17 1 0.00182 0.00109 -0.00000 0.00993 -0.02769 -0.01486 0.00818 0.04135 -0.05115 0.06668 -0.05188 0.04109 -0.05992 -0.00199 0.00439 0.00441 -0.00197 0.00507 -0.15747 0.00875 0.05151 0.01079 4.06698 2.44515 0.00049 2.17726 8.39217 4.50448 1.79318 23.24523 -28.75057 37.48305 -29.15917 23.09692 -33.68190 -4.45786 9.81874 9.84837 -4.41103 11.33029 -25.43933 19.56104 -15.61314 24.12059 1.45120 0.87249 0.00018 0.77690 2.99454 1.60731 0.63985 8.29448 -10.25892 13.37489 -10.40472 8.24156 -12.01854 -1.59068 3.50357 3.51414 -1.57396 4.04293 -9.07739 6.97987 -5.57116 8.60683 1.35660 0.81561 0.00016 0.72626 2.79933 1.50253 0.59814 7.75378 -9.59016 12.50300 -9.72645 7.70430 -11.23507 -1.48698 3.27518 3.28506 -1.47136 3.77938 -8.48565 6.52486 -5.20798 8.04576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002285 0.002940 0.099057 0.371910 -0.023345 0.000100 0.009643 -0.060950 0.141955 -0.075727 0.144934 -0.069057 0.163762 0.002597 0.010399 -0.008903 -0.006095 -0.000715 0.638160 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2.09777 2.12498 2.12828 2.14303 2.14778 2.15864 2.17018 2.18816 2.21697 2.21936 2.25214 2.29868 2.33659 2.34173 2.45721 2.50694 2.51085 2.57813 2.59021 2.61400 2.61941 2.64063 2.70338 2.71564 2.71642 2.72989 2.76945 2.79803 2.79962 2.81024 2.82899 2.87712 2.89489 2.91277 2.93245 2.96170 2.97995 3.01858 3.05896 3.10868 3.14425 3.26741 3.39042 3.45332 3.64084 3.69915 3.72889 39.55137 1-A. -0.6898 -0.0113 0.724 0.5603 0.6249 0.5436 -0.4586 0.7806 -0.4247 -0.0064 -0.0056 0.012 -3.427 -2.985 6.413 -1.223 -1.065 2.288 -1.143 -0.996 2.139 1 H 1 -0.5474 0.1768 0.818 0.4556 0.8828 0.1141 0.702 -0.4351 0.5638 -0.0065 -0.0059 0.0124 -3.487 -3.139 6.626 -1.244 -1.12 2.364 -1.163 -1.047 2.21 2 H 1 -0.2951 -0.122 0.9477 -0.4337 0.9009 -0.0191 0.8514 0.4166 0.3187 -0.262 0.1268 0.1352 9.152 -4.428 -4.724 3.266 -1.58 -1.686 3.053 -1.477 -1.576 3 Mo 95 0.2688 0.9492 -0.1635 -0.0815 0.1915 0.9781 0.9598 -0.2495 0.1289 -0.2595 -0.1658 0.4253 -13.579 -8.68 22.259 -4.845 -3.097 7.943 -4.53 -2.895 7.425 4 Cl 35 0.4876 0.8189 0.3028 0.8243 -0.5461 0.1496 -0.2878 -0.1766 0.9413 -0.0505 -0.026 0.0765 3.656 1.882 -5.538 1.305 0.672 -1.976 1.219 0.628 -1.847 5 O 17 -0.6214 0.059 0.7813 0.4918 0.8056 0.3304 0.6099 -0.5895 0.5296 -0.0057 -0.0014 0.0071 0.415 0.101 -0.515 0.148 0.036 -0.184 0.138 0.034 -0.172 6 O 17 0.5983 0.4002 0.6942 -0.5327 -0.4485 0.7177 -0.5986 0.7992 0.0551 -0.219 -0.1284 0.3474 -11.462 -6.72 18.182 -4.09 -2.398 6.488 -3.823 -2.242 6.065 7 Cl 35 0.3934 0.864 -0.3143 0.9117 -0.4108 0.0119 0.1188 0.2912 0.9493 -0.0761 -0.0615 0.1376 -10.216 -8.252 18.469 -3.645 -2.945 6.59 -3.408 -2.753 6.16 8 C 13 0.1208 0.2905 0.9492 -0.5803 0.7965 -0.1699 0.8054 0.5303 -0.2648 -0.2964 0.1475 0.149 -39.777 19.787 19.99 -14.193 7.06 7.133 -13.268 6.6 6.668 9 C 13 0.6516 0.6997 -0.2929 0.7494 -0.6537 0.1053 0.1178 0.2881 0.9503 -0.1077 -0.0575 0.1652 -14.457 -7.714 22.171 -5.159 -2.753 7.911 -4.822 -2.573 7.396 10 C 13 0.1198 0.2877 0.9502 -0.1859 0.9467 -0.2632 0.9752 0.1451 -0.1669 -0.2973 0.1457 0.1516 -39.889 19.548 20.341 -14.233 6.975 7.258 -13.306 6.52 6.785 11 C 13 0.9107 0.3486 -0.2218 -0.3952 0.8914 -0.2219 0.1204 0.2897 0.9495 -0.074 -0.062 0.136 -9.926 -8.319 18.245 -3.542 -2.968 6.51 -3.311 -2.775 6.086 12 C 13 0.1193 0.2912 0.9492 0.6872 0.6658 -0.2906 0.7166 -0.687 0.1207 -0.3415 0.1636 0.1779 -45.828 21.951 23.876 -16.352 7.833 8.52 -15.286 7.322 7.964 13 C 13 0.288 0.9047 -0.3139 0.9466 -0.3185 -0.0496 0.1449 0.2829 0.9482 -0.0081 0.0035 0.0046 -4.336 1.89 2.446 -1.547 0.675 0.873 -1.446 0.631 0.816 14 H 1 -0.3325 0.9125 -0.2382 0.1166 0.2904 0.9498 0.9359 0.288 -0.203 -0.018 0.0039 0.0141 -9.59 2.077 7.514 -3.422 0.741 2.681 -3.199 0.693 2.506 15 H 1 0.8696 -0.4928 0.0302 0.1136 0.2593 0.9591 0.4804 0.8306 -0.2815 -0.0164 0.0014 0.015 -8.735 0.736 7.998 -3.117 0.263 2.854 -2.914 0.246 2.668 16 H 1 0.9685 0.1696 -0.1821 -0.2152 0.9382 -0.2709 0.1249 0.3016 0.9452 -0.0067 0.0025 0.0042 -3.57 1.34 2.23 -1.274 0.478 0.796 -1.191 0.447 0.744 17 H 1 0.7108 0.6419 -0.2876 0.12 0.2923 0.9488 -0.6931 0.7089 -0.1308 -0.0234 3.0E-4 0.0232 -12.51 0.15 12.36 -4.464 0.054 4.41 -4.173 0.05 4.123 18 H 1 0.1091 0.2899 0.9508 0.9506 0.2494 -0.1851 -0.2908 0.924 -0.2483 -1.3372 0.6606 0.6766 -51.572 25.478 26.094 -18.402 9.091 9.311 -17.203 8.498 8.704 19 N 14 0.9067 -0.4217 0.0064 0.1226 0.278 0.9527 0.4036 0.863 -0.3038 -0.0666 0.0099 0.0566 -35.516 5.294 30.222 -12.673 1.889 10.784 -11.847 1.766 10.081 20 H 1 -0.2872 -0.0378 0.9571 -0.4266 0.8997 -0.0925 0.8577 0.4348 0.2745 -0.1127 -0.0937 0.2064 8.154 6.78 -14.934 2.909 2.419 -5.329 2.72 2.262 -4.981 21 O 17 -4.1873 4.4882 -4.2993 7.4941 -83.2228 -102.9212 -109.5445 -7.5543 7.3352 -5.4757 15.3400 -4.3584 -10.9817 -7.5543 7.3352 -5.4757 -111.1394 24.2145 0.4307 -63.8672 75.3971 -53.4446 -59.8076 11.4546 -11.5802 17.1914 -5948.5741 -1004.0160 -406.3208 -174.4225 60.7951 -19.3233 -19.6903 34.7026 -4.4040 -1235.6524 -1267.1242 -239.0014 -106.7125 -1.6141 -23.3311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-16 UVIQOONF 2023-07-01T00:00:00.000 0 min-ts1-fo NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1502.3576128 S2=1.051568 S2-1=0. S2A=0.413918 RMSD=9.875e-09 Dipole=-1.6056509,0.1669386,2.4671985 Quadrupole=11.1358199,-10.1545442,-0.9812757,-0.5848397,-8.014933,-1.6888935 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -3.1759881367 -0.9233562292 2.3647296731 0 -4.0635346887 0.2312810828 1.7247804968 0 -2.0147119401 -0.2852260168 -0.0896619438 0 -0.6772886779 -1.5109973531 1.4076079177 0 -2.6072282016 -1.336932454 -1.2141087527 0 -3.4418655513 -0.4901176652 1.5380067956 0 -3.1515477613 1.7593850665 -0.3396051775 0 5.8916139063 0.2950759861 -0.2048885795 0 4.8912448684 0.5578695802 -1.1238262055 0 3.5172564386 0.2645359608 -0.8289653791 0 3.2290248464 -0.3150205882 0.4537365941 0 4.242414896 -0.5720263107 1.3615846611 0 5.5772365815 -0.269877651 1.0431677718 0 6.9319235919 0.5269499895 -0.4485108474 0 5.1119874717 0.9968165271 -2.0997443215 0 2.1894606689 -0.5526635197 0.6969636711 0 4.0034035153 -1.0139780281 2.3327542382 0 6.3710614033 -0.4753574417 1.7657522282 0 2.5925918099 0.5438704818 -1.7497999738 0 1.6637845622 0.2886736995 -1.3853539446 0 -0.4711350752 0.4782975656 -0.8745512376 0 -0.6128749211 1.2620595876 -1.4293436861 Gaussian 16 1-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts1-fo.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 min-ts1-fo wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts1-fo.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1026.6213879435 22 22 22 1.00e+00 60 F 0.000000 1.590742 0.000000 2.789231 2.785077 0.000000 2.739508 3.821360 2.352240 0.000000 3.647275 3.635546 1.649710 3.260117 0.000000 0.970493 0.970450 2.174409 2.949930 2.997975 0.000000 3.809347 2.725529 2.352722 4.457590 3.263161 2.944482 0.000000 9.503101 10.140645 7.928431 7.000895 8.712766 9.527227 9.161939 0.000000 8.913153 9.402622 7.033672 6.457316 7.734696 8.810469 8.169771 1.383562 0.000000 7.510679 7.999445 5.608162 5.074346 6.342109 7.389279 6.851788 2.455194 1.435560 0.000000 6.711643 7.422629 5.271901 4.195178 6.155312 6.760701 6.756053 2.809873 2.452268 1.436763 0.000000 7.494160 8.352605 6.429620 5.008719 7.357777 7.686742 7.937267 2.434248 2.806227 2.454425 1.384630 0.000000 8.876514 9.677821 7.676016 6.386884 8.556832 9.035351 9.067615 1.405578 2.419011 2.834431 2.421480 1.405145 0.000000 10.591864 11.212079 8.990589 8.093115 9.749647 10.611135 10.159092 1.093326 2.149739 3.445803 3.903130 3.423106 2.166845 0.000000 9.607764 9.970117 7.514912 7.218474 8.112769 9.413427 8.483255 2.165811 1.092620 2.166629 3.433181 3.898490 3.420361 2.501902 0.000000 5.630888 6.385212 4.285484 3.105104 5.222595 5.694129 5.911549 3.903580 3.442121 2.181586 1.093767 2.157943 3.417141 4.996862 4.331700 0.000000 7.180035 8.185096 6.528162 4.797062 7.508994 7.505870 8.125662 3.423243 3.899605 3.444910 2.149165 1.093443 2.166488 4.322745 4.991923 2.485762 0.000000 9.576306 10.458576 8.590687 7.133026 9.499030 9.815581 10.005333 2.169531 3.406916 3.927366 3.408737 2.168832 1.092936 2.494423 4.323728 4.316720 2.493473 0.000000 7.235926 7.514948 4.966962 4.988369 5.555404 6.949351 6.038316 3.651328 2.382403 1.334529 2.449146 3.694301 4.167848 4.530280 2.583597 2.711375 4.591789 5.260681 0.000000 6.241438 6.517547 3.942019 4.064490 4.573125 5.934662 5.142374 4.389542 3.249210 1.935332 2.489313 3.864688 4.639483 5.356094 3.591925 2.306562 4.582035 5.715914 1.029869 0.000000 4.446775 4.441045 1.892525 3.034476 2.823695 3.947595 3.018603 6.400515 5.368760 3.994376 4.010597 5.321751 6.389070 7.415467 5.739444 3.257501 5.703963 7.395696 3.186971 2.203352 0.000000 5.073518 4.787281 2.480723 3.967655 3.283067 4.458529 2.807084 6.689000 5.557388 4.291095 4.559974 5.892961 6.839417 7.643717 5.770081 3.958218 6.375245 7.874174 3.300531 2.476407 0.970653 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9574340 0.1678377 0.1541055 3 -1502.35761282 1.0516 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.476331 -101.474113 -19.232902 -19.184757 -19.146650 -14.290465 -10.208914 -10.186076 -10.185503 -10.184835 -10.180126 -10.178645 -9.452584 -9.450085 -7.214304 -7.211795 -7.210265 -7.210004 -7.207838 -7.207565 -2.695624 -1.712651 -1.692064 -1.688552 -1.097122 -0.977834 -0.935443 -0.885502 -0.824134 -0.806105 -0.798331 -0.746895 -0.699371 -0.634347 -0.607386 -0.582265 -0.542653 -0.514858 -0.505120 -0.479687 -0.453497 -0.449129 -0.439782 -0.433999 -0.426540 -0.425158 -0.410729 -0.405517 -0.385967 -0.381028 -0.367747 -0.359634 -0.348916 -0.341943 -0.329862 -0.328066 -0.321816 -0.319356 -0.293301 -0.263110 -0.259497 -0.247225 -0.107295 -0.094501 -0.090558 -0.049548 -0.020190 -0.006133 0.001534 0.030916 0.044583 0.064418 0.072994 0.080480 0.105389 0.113642 0.118458 0.139132 0.152258 0.161239 0.162895 0.169779 0.187456 0.194424 0.258245 0.282883 0.289958 0.300189 0.302283 0.319015 0.324145 0.341710 0.347709 0.356936 0.371284 0.383849 0.400499 0.414326 0.417011 0.420359 0.440211 0.458672 0.475162 0.491799 0.511332 0.541664 0.545480 0.556571 0.557207 0.564908 0.570282 0.609407 0.615822 0.618346 0.632516 0.645574 0.655310 0.664431 0.674890 0.698377 0.705134 0.716698 0.729758 0.737209 0.741403 0.747375 0.754796 0.770948 0.776000 0.781599 0.796341 0.797239 0.806664 0.813391 0.816852 0.825743 0.836320 0.851614 0.866243 0.885026 0.913777 0.927973 0.932901 0.940441 0.962624 0.979033 0.985356 1.000592 1.037487 1.054304 1.058687 1.074459 1.084529 1.128540 1.156617 1.163026 1.171260 1.189397 1.211361 1.224384 1.230949 1.236236 1.237374 1.240161 1.266158 1.269331 1.288376 1.289377 1.294650 1.300455 1.346465 1.348413 1.353701 1.382632 1.441727 1.466657 1.484536 1.503941 1.510092 1.547766 1.558741 1.619965 1.643419 1.654788 1.669171 1.680368 1.701281 1.721020 1.735695 1.741004 1.742190 1.745562 1.764384 1.793762 1.797310 1.799625 1.818888 1.846001 1.886565 1.936320 1.943023 1.970706 1.974626 2.022423 2.097494 2.126738 2.132244 2.142423 2.164245 2.167236 2.170449 2.196831 2.213857 2.227000 2.260394 2.305329 2.341373 2.345732 2.467697 2.516245 2.532631 2.582717 2.594798 2.617951 2.623205 2.655305 2.702634 2.716455 2.730258 2.742046 2.767706 2.798813 2.801280 2.816849 2.828684 2.880360 2.894910 2.926916 2.931370 2.961620 2.980635 3.018638 3.068365 3.106314 3.146623 3.270768 3.395628 3.453252 3.642885 3.696300 3.728524 39.542519 136.956931 136.956032 28.748806 28.755983 28.752631 21.776001 15.742876 15.758502 15.741249 15.743176 15.747565 15.748030 21.655969 21.654826 20.542876 20.542996 20.553513 20.553966 20.552613 20.553487 1.434139 1.932133 1.946564 1.956028 2.893658 2.979602 3.388241 1.852237 1.775877 3.122265 3.177735 1.730109 1.802304 1.850681 1.486143 1.566281 2.010016 1.106015 2.075689 1.420797 1.468754 1.973918 2.346078 2.003632 1.216077 1.444605 2.193228 2.124417 2.144132 0.962985 1.466723 2.247912 1.464396 2.195885 2.258415 2.339384 2.315812 2.353472 1.154092 1.115072 1.860721 2.347826 1.409167 2.662404 2.663882 2.644698 2.293424 1.317321 1.134408 1.548232 0.941240 0.763911 0.587373 0.779132 1.105780 1.036847 0.789313 0.892002 1.064130 1.180030 1.447334 1.212250 1.328369 1.301093 1.784626 1.310772 1.405995 1.513257 1.608221 1.886107 1.515314 1.585631 1.796274 1.378516 1.802110 1.820740 1.370901 1.586697 1.460720 1.785380 1.647612 1.957173 1.865358 1.655256 1.668493 1.896016 2.073369 2.079244 2.067938 2.094820 2.086603 2.122085 2.445402 2.191155 2.738868 2.529685 3.013485 2.465512 2.588911 2.077175 2.631974 2.514197 2.742012 2.627543 2.856546 2.867868 2.912104 2.342755 2.735446 2.456577 2.586750 2.860165 2.934653 2.725252 2.756274 2.997086 3.230472 2.892788 2.889359 2.973392 3.068035 3.054197 3.133871 3.825484 3.774115 2.937437 3.441163 2.849030 2.760408 3.559871 3.488362 3.212237 3.442206 3.438903 3.745761 3.274106 2.569287 2.956247 3.159284 3.027908 2.558593 2.464248 2.664375 3.500026 2.542296 2.246798 2.556714 2.539702 2.477756 2.898346 2.925076 2.959631 2.857645 2.872347 3.311718 3.178469 3.031507 2.680343 2.678975 3.278229 4.102874 3.574031 2.831650 3.211686 2.791381 2.480753 2.941223 3.311566 3.367552 2.781401 2.737963 3.081610 2.810255 2.852941 3.009099 2.914658 3.537874 3.049202 3.141585 2.886975 3.753045 2.941672 3.086623 3.414202 3.122160 3.398777 3.501956 4.107166 3.733434 3.460193 4.129655 3.848207 4.160550 3.475128 3.788881 3.550894 3.477900 4.065586 3.652331 4.209096 3.780944 4.352625 4.248711 4.433544 4.309199 3.947634 4.380986 4.595772 4.618936 4.111610 4.568197 4.555361 4.601966 4.637204 4.565831 4.799506 4.562027 4.710547 4.547230 4.780396 4.734259 4.700983 4.914295 5.085760 4.933794 5.098885 5.191420 5.552227 5.434314 5.740512 5.874149 8.620970 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.476074 -101.473766 -19.233148 -19.187050 -19.145650 -14.303439 -10.205872 -10.190967 -10.184511 -10.183232 -10.183084 -10.182460 -9.452337 -9.449750 -7.214346 -7.211702 -7.209987 -7.209130 -7.207420 -7.206571 -2.667481 -1.701362 -1.649521 -1.645250 -1.097219 -0.974945 -0.939269 -0.900028 -0.834771 -0.804108 -0.796036 -0.750383 -0.713211 -0.633556 -0.610243 -0.586096 -0.539585 -0.518618 -0.499282 -0.483919 -0.455613 -0.446398 -0.437182 -0.431483 -0.428095 -0.427398 -0.408618 -0.400183 -0.398552 -0.378894 -0.368679 -0.355069 -0.350230 -0.342169 -0.327867 -0.325935 -0.322436 -0.319955 -0.317458 -0.273571 -0.272365 -0.213153 -0.122969 -0.082154 -0.078306 -0.039307 -0.017428 -0.010927 0.003355 0.006829 0.045744 0.064493 0.073195 0.080333 0.107379 0.115148 0.118678 0.137639 0.147958 0.155022 0.160846 0.171090 0.188399 0.194765 0.256368 0.280975 0.289214 0.298283 0.310917 0.325629 0.330940 0.350830 0.357101 0.362951 0.372624 0.387851 0.402805 0.414249 0.414945 0.420122 0.437995 0.454756 0.467709 0.486913 0.509091 0.536322 0.541625 0.543998 0.554136 0.566704 0.571336 0.603133 0.611634 0.614805 0.632842 0.643781 0.653876 0.662783 0.673733 0.692083 0.703022 0.715856 0.727102 0.736003 0.739109 0.748466 0.756238 0.772565 0.774028 0.783800 0.796073 0.798314 0.806707 0.813229 0.815209 0.817372 0.825918 0.837653 0.853585 0.882257 0.914152 0.928360 0.934076 0.941369 0.964855 0.977960 0.984997 1.002445 1.035257 1.055234 1.059986 1.074445 1.096501 1.130997 1.157541 1.163954 1.171443 1.183476 1.208624 1.224485 1.229427 1.233187 1.238862 1.247310 1.261659 1.271938 1.284642 1.291582 1.294177 1.314022 1.350463 1.373380 1.376790 1.384230 1.450008 1.471025 1.487412 1.502809 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1.493092 1.589275 2.034479 1.098792 2.094457 1.431919 1.446629 2.044435 2.364198 2.016615 1.420277 1.209006 2.240386 2.119543 1.070834 1.981834 1.616723 2.194211 1.530888 2.224217 1.293709 2.245237 2.289545 2.305263 2.352211 1.124640 1.837309 1.452332 2.171829 2.636511 2.627260 2.615375 1.335001 2.125893 1.239270 1.536792 0.930638 0.759406 0.590240 0.772036 1.120449 1.032354 0.794608 0.896574 1.665095 1.124530 0.948064 1.141171 1.294893 1.416868 1.821348 1.277989 1.418070 1.500461 1.590302 1.832633 1.681721 1.579304 1.486535 1.664992 1.834673 1.879745 1.403066 1.380327 1.634985 1.876642 1.657366 1.914073 1.855468 1.632251 1.661014 1.886224 1.941274 2.098257 2.170758 2.094855 2.097302 2.073336 2.135257 2.512924 2.778546 2.506019 2.947202 2.535732 2.565436 2.081951 2.603421 2.538784 2.703751 2.616116 2.851396 2.921251 2.928560 2.701030 2.369880 2.448899 2.783268 2.648223 2.978873 2.779439 2.746782 2.771013 2.994144 3.170968 2.839866 2.931745 3.008084 3.088552 3.135628 3.828396 3.748095 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10 11 12 13 14 15 16 17 18 19 20 21 22 H H Mo Cl O O Cl C C C C C C H H H H H N H O H 1 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 1 17 1 0.00182 0.00109 -0.00000 0.00993 -0.02769 -0.01486 0.00818 0.04135 -0.05115 0.06668 -0.05188 0.04109 -0.05992 -0.00199 0.00439 0.00441 -0.00197 0.00507 -0.15747 0.00875 0.05151 0.01079 4.06698 2.44514 0.00049 2.17726 8.39217 4.50448 1.79318 23.24523 -28.75057 37.48305 -29.15917 23.09692 -33.68189 -4.45786 9.81874 9.84837 -4.41103 11.33029 -25.43933 19.56104 -15.61316 24.12059 1.45120 0.87249 0.00018 0.77690 2.99454 1.60731 0.63985 8.29448 -10.25892 13.37489 -10.40472 8.24156 -12.01854 -1.59068 3.50357 3.51414 -1.57396 4.04293 -9.07739 6.97987 -5.57116 8.60683 1.35660 0.81561 0.00016 0.72626 2.79933 1.50253 0.59814 7.75378 -9.59016 12.50300 -9.72645 7.70430 -11.23507 -1.48698 3.27518 3.28506 -1.47136 3.77938 -8.48565 6.52486 -5.20799 8.04576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002285 0.002940 0.099057 0.371910 -0.023345 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1.73890 1.74421 1.74844 1.76236 1.78904 1.79363 1.79711 1.82030 1.84448 1.88184 1.93301 1.94770 1.96788 1.97297 2.02063 2.09777 2.12498 2.12828 2.14303 2.14778 2.15864 2.17018 2.18816 2.21697 2.21937 2.25214 2.29868 2.33659 2.34173 2.45721 2.50694 2.51085 2.57813 2.59021 2.61400 2.61941 2.64063 2.70338 2.71564 2.71642 2.72989 2.76945 2.79803 2.79962 2.81024 2.82899 2.87712 2.89489 2.91277 2.93245 2.96170 2.97995 3.01858 3.05896 3.10868 3.14425 3.26741 3.39042 3.45332 3.64084 3.69915 3.72889 39.55137 1-A. -0.6898 -0.0113 0.724 0.5603 0.6249 0.5436 -0.4586 0.7806 -0.4247 -0.0064 -0.0056 0.012 -3.427 -2.985 6.413 -1.223 -1.065 2.288 -1.143 -0.996 2.139 1 H 1 -0.5474 0.1768 0.818 0.4556 0.8828 0.1141 0.702 -0.4351 0.5638 -0.0065 -0.0059 0.0124 -3.487 -3.139 6.626 -1.244 -1.12 2.364 -1.163 -1.047 2.21 2 H 1 -0.2951 -0.122 0.9477 -0.4337 0.9009 -0.0191 0.8514 0.4166 0.3187 -0.262 0.1268 0.1352 9.152 -4.428 -4.724 3.266 -1.58 -1.686 3.053 -1.477 -1.576 3 Mo 95 0.2688 0.9492 -0.1635 -0.0815 0.1915 0.9781 0.9598 -0.2495 0.1289 -0.2595 -0.1658 0.4253 -13.579 -8.68 22.259 -4.845 -3.097 7.943 -4.53 -2.895 7.425 4 Cl 35 0.4876 0.8189 0.3028 0.8243 -0.5461 0.1496 -0.2878 -0.1766 0.9413 -0.0505 -0.026 0.0765 3.656 1.882 -5.538 1.305 0.672 -1.976 1.219 0.628 -1.847 5 O 17 -0.6214 0.059 0.7813 0.4918 0.8056 0.3304 0.6099 -0.5896 0.5296 -0.0057 -0.0014 0.0071 0.415 0.101 -0.515 0.148 0.036 -0.184 0.138 0.034 -0.172 6 O 17 0.5983 0.4002 0.6942 -0.5327 -0.4485 0.7177 -0.5986 0.7992 0.0551 -0.219 -0.1284 0.3474 -11.462 -6.72 18.182 -4.09 -2.398 6.488 -3.823 -2.242 6.065 7 Cl 35 0.3934 0.864 -0.3143 0.9117 -0.4108 0.0119 0.1188 0.2912 0.9493 -0.0761 -0.0615 0.1376 -10.216 -8.252 18.469 -3.645 -2.945 6.59 -3.408 -2.753 6.16 8 C 13 0.1208 0.2905 0.9492 -0.5803 0.7965 -0.1699 0.8054 0.5303 -0.2648 -0.2964 0.1475 0.149 -39.777 19.787 19.99 -14.193 7.06 7.133 -13.268 6.6 6.668 9 C 13 0.6516 0.6997 -0.2929 0.7494 -0.6537 0.1053 0.1178 0.2881 0.9503 -0.1077 -0.0575 0.1652 -14.457 -7.714 22.171 -5.159 -2.753 7.911 -4.822 -2.573 7.395 10 C 13 0.1198 0.2877 0.9502 -0.1859 0.9467 -0.2632 0.9752 0.1451 -0.1669 -0.2973 0.1457 0.1516 -39.889 19.548 20.341 -14.233 6.975 7.258 -13.306 6.52 6.785 11 C 13 0.9107 0.3486 -0.2218 -0.3952 0.8914 -0.2219 0.1204 0.2897 0.9495 -0.074 -0.062 0.136 -9.926 -8.319 18.245 -3.542 -2.968 6.51 -3.311 -2.775 6.086 12 C 13 0.1193 0.2912 0.9492 0.6872 0.6658 -0.2906 0.7166 -0.687 0.1207 -0.3415 0.1636 0.1779 -45.828 21.951 23.876 -16.352 7.833 8.52 -15.286 7.322 7.964 13 C 13 0.288 0.9047 -0.3139 0.9466 -0.3185 -0.0496 0.1449 0.2829 0.9482 -0.0081 0.0035 0.0046 -4.336 1.89 2.446 -1.547 0.675 0.873 -1.446 0.631 0.816 14 H 1 -0.3325 0.9125 -0.2382 0.1166 0.2904 0.9498 0.9359 0.288 -0.203 -0.018 0.0039 0.0141 -9.59 2.077 7.514 -3.422 0.741 2.681 -3.199 0.693 2.506 15 H 1 0.8696 -0.4928 0.0302 0.1136 0.2593 0.9591 0.4804 0.8306 -0.2815 -0.0164 0.0014 0.015 -8.735 0.736 7.998 -3.117 0.263 2.854 -2.914 0.246 2.668 16 H 1 0.9685 0.1696 -0.1821 -0.2152 0.9382 -0.2709 0.1249 0.3016 0.9452 -0.0067 0.0025 0.0042 -3.57 1.34 2.23 -1.274 0.478 0.796 -1.191 0.447 0.744 17 H 1 0.7108 0.6419 -0.2876 0.12 0.2923 0.9488 -0.6931 0.7089 -0.1308 -0.0234 3.0E-4 0.0232 -12.51 0.15 12.36 -4.464 0.054 4.41 -4.173 0.05 4.123 18 H 1 0.1091 0.2899 0.9508 0.9506 0.2494 -0.1851 -0.2908 0.924 -0.2483 -1.3372 0.6606 0.6766 -51.572 25.478 26.094 -18.402 9.091 9.311 -17.203 8.498 8.704 19 N 14 0.9067 -0.4217 0.0064 0.1226 0.278 0.9527 0.4036 0.863 -0.3038 -0.0666 0.0099 0.0566 -35.516 5.294 30.222 -12.673 1.889 10.784 -11.847 1.766 10.081 20 H 1 -0.2872 -0.0378 0.9571 -0.4266 0.8997 -0.0925 0.8577 0.4348 0.2745 -0.1127 -0.0937 0.2064 8.154 6.78 -14.934 2.909 2.419 -5.329 2.72 2.262 -4.981 21 O 17 -4.1873 4.4881 -4.2993 7.4941 -83.2229 -102.9212 -109.5445 -7.5544 7.3352 -5.4757 15.3400 -4.3583 -10.9816 -7.5544 7.3352 -5.4757 -111.1402 24.2145 0.4307 -63.8672 75.3968 -53.4445 -59.8077 11.4546 -11.5802 17.1914 -5948.5787 -1004.0159 -406.3208 -174.4236 60.7957 -19.3233 -19.6903 34.7026 -4.4040 -1235.6523 -1267.1241 -239.0014 -106.7124 -1.6141 -23.3311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-16 UVIQOONF 2023-07-01T00:00:00.000 0 min-ts1-fo wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1502.3576128 S2=1.051568 S2-1=0. S2A=0.413918 RMSD=2.890e-09 Dipole=-1.6056527,0.1669394,2.467194 Quadrupole=11.1357536,-10.1545074,-0.9812462,-0.5848345,-8.0149624,-1.688898 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -3.1759881367 -0.9233562292 2.3647296731 0 -4.0635346887 0.2312810828 1.7247804968 0 -2.0147119401 -0.2852260168 -0.0896619438 0 -0.6772886779 -1.5109973531 1.4076079177 0 -2.6072282016 -1.336932454 -1.2141087527 0 -3.4418655513 -0.4901176652 1.5380067956 0 -3.1515477613 1.7593850665 -0.3396051775 0 5.8916139063 0.2950759861 -0.2048885795 0 4.8912448684 0.5578695802 -1.1238262055 0 3.5172564386 0.2645359608 -0.8289653791 0 3.2290248464 -0.3150205882 0.4537365941 0 4.242414896 -0.5720263107 1.3615846611 0 5.5772365815 -0.269877651 1.0431677718 0 6.9319235919 0.5269499895 -0.4485108474 0 5.1119874717 0.9968165271 -2.0997443215 0 2.1894606689 -0.5526635197 0.6969636711 0 4.0034035153 -1.0139780281 2.3327542382 0 6.3710614033 -0.4753574417 1.7657522282 0 2.5925918099 0.5438704818 -1.7497999738 0 1.6637845622 0.2886736995 -1.3853539446 0 -0.4711350752 0.4782975656 -0.8745512376 0 -0.6128749211 1.2620595876 -1.4293436861