Gaussian 16 GINC-C203-13 UVIQOONF ts-new stability ES64L-G16RevC.01 3-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,conver=12) 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:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3350297/uviqoonf.A9ekw8VKQm/Gau-2183893.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3350297/uviqoonf.A9ekw8VKQm/" NProcShared=64 Chk=ts-new.chk #UB3PW91/Def2SVP stable=opt SCF=(tight,conver=12) 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//1 5/5=2,6=12,32=2,38=5,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,6=12,8=3,17=40,32=2,38=5,53=158/8(-2) 99/5=1,9=1/99 ts-new stability Structure from the checkpoint file: "ts-new.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 3.796673399288 1.129084939867 -0.113308349100 C 4.979439820862 0.762714120399 -0.729804719790 C 5.383920259058 -0.582886134385 -0.743028295001 C 4.588465218965 -1.565139852898 -0.128989990398 C 3.400010915293 -1.218220207464 0.488480692824 C 2.967743639117 0.145942372012 0.514805976383 N 1.817447431440 0.453498182055 1.127798451683 O -0.235185703531 -0.826646855291 0.597143179761 Mo -1.809984845349 0.003534891103 0.226409579596 O -2.556271138510 0.252784977931 1.685920733774 O -3.242090057206 0.874409548384 -1.215826593025 Cl -2.731301146572 -1.957665133581 -0.749213225104 Cl -0.670138603642 2.012462661173 -0.335009371343 H -2.984290922621 1.676685199115 -1.696069785695 H -3.672428795880 0.251482384403 -1.823807754520 H 4.911125438680 -2.609206742197 -0.138537809237 H 2.771700545222 -1.969667834376 0.972217117389 H 3.466739285120 2.171625975223 -0.111527598026 H 5.596840788384 1.522044172493 -1.216611395492 H 6.317650749895 -0.865645804934 -1.234957266203 H 1.600794792830 1.452052518175 1.070392853833 H 0.684431035077 -0.317233331049 0.940063819159 Recover connectivity data from disk. 269 A 252 A 452 269 1062.6469009372 22 1.00e+00 60 F 0.000000 1.383196 0.000000 2.418004 1.405140 0.000000 2.808207 2.435722 1.405210 0.000000 2.455470 2.811213 2.419950 1.383491 0.000000 1.431161 2.444665 2.819796 2.443157 1.431254 0.000000 2.431892 3.680285 4.158583 3.651432 2.389116 1.339228 0.000000 4.537126 5.610631 5.781854 4.933584 3.657840 3.348353 2.476625 0.000000 5.728603 6.898332 7.282580 6.597516 5.357744 4.788543 3.764736 1.818416 0.000000 6.660708 7.929861 8.345345 7.592497 6.251001 5.647802 4.413751 2.781735 1.658084 0.000000 7.129137 8.236640 8.761010 8.273464 7.169468 6.487510 5.591839 3.901529 2.211197 3.045801 0.000000 7.248921 8.176574 8.230849 7.356476 6.298544 6.205000 5.479781 3.053272 2.376335 3.293418 2.915353 0.000000 4.558719 5.799610 6.599541 6.363537 5.261327 4.176155 3.279979 3.019708 2.377022 3.276907 2.947192 4.492424 0.000000 6.984732 8.074034 8.720144 8.385213 7.342482 6.531299 5.703254 4.368418 2.806128 3.694395 0.969918 3.764179 2.705648 0.000000 7.712554 8.735733 9.158696 8.626407 7.584597 7.040749 6.236307 4.340277 2.780929 3.682934 0.971015 2.630743 3.785673 1.587783 0.000000 3.900957 3.424049 2.166776 1.092830 2.147432 3.434303 4.533720 5.495750 7.220314 8.202540 8.931464 7.694421 7.249065 9.117696 9.203319 0.000000 3.439652 3.903447 3.418907 2.162622 1.092451 2.173353 2.608934 3.238602 5.043967 5.816868 7.002999 5.765977 5.423326 7.317587 7.367365 2.493978 0.000000 1.093504 2.157675 3.414925 3.901537 3.443185 2.178230 2.684782 4.816233 5.714774 6.571866 6.921751 7.474851 4.145966 6.661196 7.588582 4.994331 4.336807 0.000000 2.147626 1.093045 2.168029 3.424974 3.904158 3.435639 4.574042 6.543591 7.697353 8.746939 8.862625 9.037964 6.347658 8.595907 9.375627 4.324313 4.996443 2.486061 0.000000 3.404758 2.167382 1.092611 2.168534 3.406930 3.912398 5.251151 6.804247 8.303585 9.408980 9.716831 9.127540 7.610691 9.654128 10.069578 2.494084 4.320214 4.314488 2.494187 0.000000 2.515420 3.889877 4.662779 4.412272 3.272026 1.970571 1.023399 2.964331 3.800517 4.370162 5.386465 5.805531 2.728801 5.359738 6.133894 5.377139 3.617849 2.323031 4.604744 5.738911 0.000000 3.589914 4.733059 4.998857 4.235756 2.896563 2.368310 1.383112 1.105799 2.614250 3.373926 4.635239 4.148723 2.981301 4.938060 5.190824 4.927623 2.662380 3.878338 5.671504 6.063385 1.996768 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:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9139564 0.2005619 0.1826207 29 -1502.35325479 -0.0000 11 -1502.36845626 0.8834 0.8834 PT33375.800S Mon Jul 3 01:17:20 2023 0 -1502.3684563 0.883437 0. 0.216346 7.385E-13 C01[X(C6H9Cl2Mo1N1O3)] 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-13 UVIQOONF ts-new opt ES64L-G16RevC.01 3-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,cartesian,TS,NOEIGEN,maxstep=8) SCF=(tight,qc,conver=12) 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:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-new.chk #UB3PW91/Def2SVP OPT=(calcall,cartesian,TS,NOEIGEN,maxstep=8) SCF=(tig 1/5=1,8=8,10=4,11=1,18=10,26=6,29=2,38=1/1,3 2/12=2,29=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=2,6=12,8=3,32=2,38=6,53=158/8 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 7/7=1,10=1,25=1/1,2,3,16 1/5=1,8=8,10=4,11=1,18=10,26=6/3(3) 2/29=1/2 7/7=1,8=1,9=1,25=1,44=-1/16 99/12=1/99 2/29=1/2 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=2,6=12,8=3,32=2,38=5,53=158/8 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 7/7=1,10=1,25=1/1,2,3,16 1/5=1,8=8,10=4,11=1,18=10,26=6/3(-8) 2/29=1/2 7/7=1,8=1,9=1,25=1,44=-1/16 99/12=1/99 ts-new opt Structure from the checkpoint file: "ts-new.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 3.796673399288 1.129084939867 -0.113308349100 C 4.979439820862 0.762714120399 -0.729804719790 C 5.383920259058 -0.582886134385 -0.743028295001 C 4.588465218965 -1.565139852898 -0.128989990398 C 3.400010915293 -1.218220207464 0.488480692824 C 2.967743639117 0.145942372012 0.514805976383 N 1.817447431440 0.453498182055 1.127798451683 O -0.235185703531 -0.826646855291 0.597143179761 Mo -1.809984845349 0.003534891103 0.226409579596 O -2.556271138510 0.252784977931 1.685920733774 O -3.242090057206 0.874409548384 -1.215826593025 Cl -2.731301146572 -1.957665133581 -0.749213225104 Cl -0.670138603642 2.012462661173 -0.335009371343 H -2.984290922621 1.676685199115 -1.696069785695 H -3.672428795880 0.251482384403 -1.823807754520 H 4.911125438680 -2.609206742197 -0.138537809237 H 2.771700545222 -1.969667834376 0.972217117389 H 3.466739285120 2.171625975223 -0.111527598026 H 5.596840788384 1.522044172493 -1.216611395492 H 6.317650749895 -0.865645804934 -1.234957266203 H 1.600794792830 1.452052518175 1.070392853833 H 0.684431035077 -0.317233331049 0.940063819159 Recover connectivity data from disk. Berny optimization. Berny optimization. saddle point Step number 48 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05793 0.00021 0.00047 0.00067 0.00171 0.00323 0.00453 0.00508 0.00643 0.00745 0.01225 0.01403 0.01502 0.02135 0.02154 0.02645 0.02761 0.02830 0.03291 0.03684 0.04741 0.04871 0.05086 0.05501 0.05669 0.06167 0.06871 0.08221 0.08643 0.08812 0.09683 0.10615 0.11287 0.11573 0.14225 0.16880 0.17837 0.18817 0.19795 0.21919 0.23761 0.27999 0.30249 0.34383 0.40989 0.46771 0.64565 0.65783 0.73274 0.83948 0.86612 0.86804 0.97116 1.07223 1.11579 1.15263 1.19254 1.21458 1.22736 1.28172 9.229769726e-14 0.00000000e+00 Linear search def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1062.6469009372 22 22 22 1.00e+00 60 F 0.000000 1.383196 0.000000 2.418004 1.405140 0.000000 2.808207 2.435722 1.405210 0.000000 2.455470 2.811213 2.419950 1.383491 0.000000 1.431161 2.444665 2.819796 2.443157 1.431254 0.000000 2.431892 3.680285 4.158583 3.651432 2.389116 1.339228 0.000000 4.537126 5.610631 5.781854 4.933584 3.657840 3.348353 2.476625 0.000000 5.728603 6.898332 7.282580 6.597516 5.357744 4.788543 3.764736 1.818416 0.000000 6.660708 7.929861 8.345345 7.592497 6.251001 5.647802 4.413751 2.781735 1.658084 0.000000 7.129137 8.236640 8.761010 8.273464 7.169468 6.487510 5.591839 3.901529 2.211197 3.045801 0.000000 7.248921 8.176574 8.230849 7.356476 6.298544 6.205000 5.479781 3.053272 2.376335 3.293418 2.915353 0.000000 4.558719 5.799610 6.599541 6.363537 5.261327 4.176155 3.279979 3.019708 2.377022 3.276907 2.947192 4.492424 0.000000 6.984732 8.074034 8.720144 8.385213 7.342482 6.531299 5.703254 4.368418 2.806128 3.694395 0.969918 3.764179 2.705648 0.000000 7.712554 8.735733 9.158696 8.626407 7.584597 7.040749 6.236307 4.340277 2.780929 3.682934 0.971015 2.630743 3.785673 1.587783 0.000000 3.900957 3.424049 2.166776 1.092830 2.147432 3.434303 4.533720 5.495750 7.220314 8.202540 8.931464 7.694421 7.249065 9.117696 9.203319 0.000000 3.439652 3.903447 3.418907 2.162622 1.092451 2.173353 2.608934 3.238602 5.043967 5.816868 7.002999 5.765977 5.423326 7.317587 7.367365 2.493978 0.000000 1.093504 2.157675 3.414925 3.901537 3.443185 2.178230 2.684782 4.816233 5.714774 6.571866 6.921751 7.474851 4.145966 6.661196 7.588582 4.994331 4.336807 0.000000 2.147626 1.093045 2.168029 3.424974 3.904158 3.435639 4.574042 6.543591 7.697353 8.746939 8.862625 9.037964 6.347658 8.595907 9.375627 4.324313 4.996443 2.486061 0.000000 3.404758 2.167382 1.092611 2.168534 3.406930 3.912398 5.251151 6.804247 8.303585 9.408980 9.716831 9.127540 7.610691 9.654128 10.069578 2.494084 4.320214 4.314488 2.494187 0.000000 2.515420 3.889877 4.662779 4.412272 3.272026 1.970571 1.023399 2.964331 3.800517 4.370162 5.386465 5.805531 2.728801 5.359738 6.133894 5.377139 3.617849 2.323031 4.604744 5.738911 0.000000 3.589914 4.733059 4.998857 4.235756 2.896563 2.368310 1.383112 1.105799 2.614250 3.373926 4.635239 4.148723 2.981301 4.938060 5.190824 4.927623 2.662380 3.878338 5.671504 6.063385 1.996768 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:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9139564 0.2005619 0.1826207 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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382877 0.000000 2.419047 1.405501 0.000000 2.809931 2.435904 1.405200 0.000000 2.457998 2.811255 2.419508 1.382666 0.000000 1.431898 2.443638 2.819392 2.443244 1.432700 0.000000 2.430080 3.676326 4.154171 3.646874 2.385717 1.335546 0.000000 4.680264 5.735155 5.805736 4.833834 3.510073 3.361639 2.476656 0.000000 5.981156 7.127173 7.351381 6.484784 5.196658 4.842781 3.807559 1.813663 0.000000 6.838726 8.091772 8.414737 7.560363 6.197314 5.715979 4.482088 2.802235 1.659630 0.000000 7.420420 8.495853 8.766903 8.012148 6.863632 6.486458 5.593259 3.844030 2.199496 3.100167 0.000000 7.512817 8.424846 8.275606 7.156117 6.047050 6.230314 5.490649 3.046980 2.378657 3.262592 2.914321 0.000000 4.911037 6.128685 6.744126 6.310290 5.144256 4.269116 3.328219 3.001624 2.383200 3.249125 2.952004 4.547569 0.000000 7.307015 8.364405 8.734498 8.114786 7.025533 6.532327 5.704084 4.307676 2.801900 3.747935 0.969912 3.781092 2.720082 0.000000 8.011129 9.003353 9.148599 8.319630 7.234928 7.026834 6.226871 4.283219 2.775817 3.731513 0.971084 2.637118 3.811826 1.592134 0.000000 3.902533 3.424267 2.166817 1.092682 2.146149 3.434298 4.528958 5.321774 6.993280 8.102734 8.494431 7.321891 7.091157 8.664975 8.694225 0.000000 3.440976 3.903046 3.418824 2.162748 1.092041 2.173454 2.604583 2.907146 4.669862 5.645631 6.431741 5.226037 5.114730 6.733216 6.723791 2.494122 0.000000 1.093432 2.157122 3.415566 3.903265 3.446508 2.180403 2.687054 5.044916 6.115047 6.838584 7.451485 7.905683 4.702741 7.250603 8.137267 4.995892 4.339026 0.000000 2.147023 1.092754 2.167317 3.424395 3.903934 3.434803 4.570996 6.725369 8.026752 8.967627 9.291580 9.418117 6.802783 9.076835 9.829461 4.323655 4.995780 2.485116 0.000000 3.405515 2.167849 1.092555 2.168399 3.406249 3.911945 5.246642 6.831481 8.377401 9.479758 9.727780 9.179978 7.767186 9.675353 10.064355 2.494101 4.320149 4.314643 2.493432 0.000000 2.535965 3.909163 4.677833 4.420918 3.276957 1.980062 1.021891 3.078317 4.015074 4.527720 5.629467 5.998365 3.000947 5.620988 6.374608 5.383061 3.613629 2.349929 4.627143 5.754613 0.000000 3.648959 4.779942 4.998247 4.177314 2.807792 2.357910 1.358337 1.122819 2.629958 3.427006 4.587296 4.160067 2.945473 4.877207 5.141768 4.839802 2.489267 3.981920 5.745000 6.065149 2.040659 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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9148187 0.1981156 0.1788742 0.8834 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.23D+03 4.23D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.34D+02 3.23D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.46D+01 7.76D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.59D-01 8.57D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.20D-03 1.28D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 4.91D-05 9.33D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.20D-07 4.68D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 7.94D-10 2.66D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.42D-12 1.45D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.47D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 250.32 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 6 6 6 6 6 6 7 8 42 8 8 17 17 1 1 1 1 1 1 1 1 1 0.000023141 -0.000053358 0.000057300 0.000158158 -0.000025774 0.000028772 -0.000071215 -0.000113672 0.000113902 0.000053314 0.000133524 -0.000173518 -0.000064887 0.000016756 -0.000122551 0.000072304 0.000122461 -0.000140806 0.000080082 0.000140204 -0.000207373 -0.000052569 0.000051892 -0.000005667 0.000054537 -0.000076752 0.000139094 0.000042423 0.000061754 0.000025223 -0.000134891 -0.000072983 0.000064935 -0.000093960 -0.000078576 0.000256630 -0.000135330 0.000026018 -0.000017214 -0.000080532 -0.000105912 0.000010301 -0.000062510 -0.000066578 0.000079467 -0.000096080 0.000054516 -0.000130863 -0.000029597 0.000161757 -0.000313859 0.000179073 -0.000035452 0.000091875 0.000111741 -0.000151057 0.000288819 0.000050382 -0.000050470 0.000117068 0.000042250 0.000025585 -0.000085452 -0.000045832 0.000036118 -0.000076081 0.000313859 0.000109886 0.8841 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.25D+03 4.25D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.36D+02 3.25D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.51D+01 7.96D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.54D-01 9.07D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.15D-03 1.29D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.02D-05 9.49D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.24D-07 4.87D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.09D-10 2.67D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.56D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.50D-14 1.14D-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 250.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8846 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.26D+03 4.27D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.38D+02 3.27D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.55D+01 8.19D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.39D-01 9.59D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.04D-03 1.29D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.12D-05 9.65D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.29D-07 5.15D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.27D-10 2.68D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.66D-12 1.53D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.54D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 251.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8852 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.28D+03 4.29D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.39D+02 3.28D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.58D+01 8.38D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.24D-01 9.97D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.94D-03 1.29D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.21D-05 9.73D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.32D-07 5.38D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.41D-10 2.68D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.73D-12 1.54D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.58D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 251.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8858 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.30D+03 4.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.41D+02 3.30D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.61D+01 8.54D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.12D-01 1.02D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.87D-03 1.28D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.28D-05 9.76D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.35D-07 5.55D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.54D-10 2.68D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.80D-12 1.56D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.62D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 252.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8865 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.31D+03 4.33D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.43D+02 3.32D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.64D+01 8.65D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.08D-01 1.04D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.87D-03 1.29D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.36D-05 9.78D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.38D-07 5.67D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.66D-10 2.70D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.86D-12 1.57D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.65D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 252.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8871 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.33D+03 4.34D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.45D+02 3.34D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.69D+01 8.75D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.10D-01 1.06D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.91D-03 1.29D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.45D-05 9.86D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.41D-07 5.76D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.80D-10 2.71D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 3.96D-12 1.57D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.70D-14 1.23D-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 253.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8877 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.34D+03 4.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.47D+02 3.36D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.74D+01 8.83D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.17D-01 1.07D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.00D-03 1.30D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.55D-05 9.94D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.44D-07 5.84D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 8.95D-10 2.78D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.04D-12 1.58D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.85D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 253.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8882 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.36D+03 4.38D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.50D+02 3.38D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.80D+01 8.90D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.28D-01 1.08D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.13D-03 1.31D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.67D-05 1.00D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.48D-07 5.91D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 9.12D-10 2.86D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.13D-12 1.58D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D-14 1.25D-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 254.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8888 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.38D+03 4.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.52D+02 3.40D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.86D+01 8.95D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.43D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.30D-03 1.33D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.80D-05 1.01D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.52D-07 5.98D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 9.32D-10 2.95D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.23D-12 1.59D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.83D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 495 with 69 vectors. Isotropic polarizability for W= 0.000000 254.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8893 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.40D+03 4.42D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.55D+02 3.42D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 3.93D+01 8.99D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.62D-01 1.11D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.50D-03 1.34D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 5.95D-05 1.02D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.56D-07 6.05D-05. 33 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 9.53D-10 3.04D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.38D-12 1.60D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.89D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 255.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8898 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.41D+03 4.44D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.58D+02 3.44D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.00D+01 9.00D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.84D-01 1.12D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.73D-03 1.36D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.10D-05 1.03D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.61D-07 6.11D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 9.76D-10 3.14D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.50D-12 1.58D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 1.96D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 256.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8902 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.43D+03 4.46D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.61D+02 3.46D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.08D+01 9.00D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.09D-01 1.12D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.99D-03 1.37D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.26D-05 1.03D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.66D-07 6.17D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 9.99D-10 3.24D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.61D-12 1.59D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.02D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 256.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8907 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.45D+03 4.49D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.64D+02 3.48D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.15D+01 8.97D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.35D-01 1.13D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.26D-03 1.39D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.42D-05 1.04D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.71D-07 6.22D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.02D-09 3.33D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.74D-12 1.67D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.07D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.19D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 257.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8911 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.48D+03 4.51D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.67D+02 3.50D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.23D+01 8.93D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.63D-01 1.13D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.54D-03 1.40D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.58D-05 1.04D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.76D-07 6.26D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.05D-09 3.42D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.85D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.12D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 257.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8915 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.50D+03 4.53D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.71D+02 3.52D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.30D+01 8.86D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.91D-01 1.12D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.83D-03 1.41D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.75D-05 1.05D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.81D-07 6.30D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.07D-09 3.50D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 4.95D-12 1.71D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.18D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.71D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 258.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8918 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.52D+03 4.55D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.74D+02 3.54D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.38D+01 8.79D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 8.19D-01 1.12D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 8.11D-03 1.41D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.91D-05 1.05D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.86D-07 6.34D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.10D-09 3.57D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.06D-12 1.74D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.24D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 259.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8922 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.54D+03 4.58D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.78D+02 3.56D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.44D+01 8.70D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 8.44D-01 1.14D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 8.39D-03 1.42D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.07D-05 1.05D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.91D-07 6.38D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.12D-09 3.64D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.16D-12 1.77D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.29D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 259.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8926 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.56D+03 4.60D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.81D+02 3.58D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.50D+01 8.60D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 8.67D-01 1.16D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 8.65D-03 1.42D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.23D-05 1.06D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 2.97D-07 6.43D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.15D-09 3.70D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.32D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.39D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 260.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8930 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.58D+03 4.62D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.85D+02 3.60D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.56D+01 8.51D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 8.88D-01 1.18D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 8.89D-03 1.43D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.38D-05 1.06D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.02D-07 6.53D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.18D-09 3.67D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.39D-12 1.85D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.41D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 261.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8934 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.60D+03 4.65D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.88D+02 3.62D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.61D+01 8.42D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.06D-01 1.19D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.10D-03 1.44D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.53D-05 1.07D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.08D-07 6.65D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.21D-09 3.73D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.48D-12 1.88D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.46D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 261.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8938 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.62D+03 4.67D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.90D+02 3.63D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.65D+01 8.33D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.22D-01 1.21D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.30D-03 1.44D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.68D-05 1.08D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.14D-07 6.76D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.23D-09 3.79D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.58D-12 1.92D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.53D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 262.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8941 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.64D+03 4.68D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.93D+02 3.64D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.69D+01 8.25D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.36D-01 1.22D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.47D-03 1.45D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.82D-05 1.10D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.20D-07 6.86D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.26D-09 3.85D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.66D-12 1.93D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.57D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 262.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8945 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.65D+03 4.70D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.95D+02 3.65D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.73D+01 8.19D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.49D-01 1.23D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.63D-03 1.46D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.95D-05 1.11D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.26D-07 6.96D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.28D-09 3.92D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.73D-12 1.93D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.61D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 263.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8950 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.67D+03 4.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.97D+02 3.65D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.77D+01 8.16D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.62D-01 1.25D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.78D-03 1.47D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.07D-05 1.12D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.31D-07 7.05D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.31D-09 3.98D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.81D-12 1.92D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.66D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 263.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8955 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.68D+03 4.73D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.99D+02 3.66D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.82D+01 8.16D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.74D-01 1.27D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.92D-03 1.48D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.18D-05 1.13D-03. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.36D-07 7.12D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.33D-09 4.04D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.88D-12 1.93D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.70D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 490 with 69 vectors. Isotropic polarizability for W= 0.000000 263.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8960 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.69D+03 4.74D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.00D+02 3.66D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.87D+01 8.21D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.86D-01 1.29D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.00D-02 1.49D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.28D-05 1.14D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.42D-07 7.19D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.35D-09 4.11D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.93D-12 1.93D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.72D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 264.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8965 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.70D+03 4.75D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.01D+02 3.65D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.94D+01 8.30D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.94D-01 1.30D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.01D-02 1.50D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.36D-05 1.15D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.47D-07 7.37D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.37D-09 4.18D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.03D-12 1.94D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.77D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 264.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8970 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.71D+03 4.76D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 3.65D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 5.01D+01 8.48D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.90D-01 1.30D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.94D-03 1.51D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.40D-05 1.17D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.54D-07 7.61D-05. 30 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-09 4.26D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.15D-12 1.95D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.83D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.69D-15 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 264.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8975 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.72D+03 4.77D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.03D+02 3.64D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 5.08D+01 8.77D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 9.57D-01 1.26D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 9.50D-03 1.51D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.39D-05 1.19D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.61D-07 7.96D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.39D-09 4.30D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.81D-12 1.87D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.65D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 264.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8980 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.73D+03 4.78D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.04D+02 3.65D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 5.11D+01 9.14D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 8.88D-01 1.20D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 8.73D-03 1.48D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 8.20D-05 1.19D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.66D-07 8.35D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-09 4.29D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.94D-12 2.02D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.73D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.13D-15 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 265.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8985 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.74D+03 4.80D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.04D+02 3.64D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 5.04D+01 9.50D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.87D-01 1.15D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.66D-03 1.38D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.65D-05 1.15D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.62D-07 8.60D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.38D-09 4.14D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.99D-12 2.27D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 265.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8992 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.74D+03 4.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 3.63D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.92D+01 9.72D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.33D-01 1.13D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.18D-03 1.32D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.32D-05 1.10D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.56D-07 8.60D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.35D-09 3.96D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.96D-12 2.34D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.82D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 265.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8998 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.74D+03 4.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.00D+02 3.63D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.70D+01 9.95D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.61D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.57D-03 1.24D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.87D-05 1.02D-03. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.45D-07 8.50D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.30D-09 3.71D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.87D-12 2.42D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.85D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 265.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9003 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.74D+03 4.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.99D+02 3.65D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.51D+01 1.01D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.09D-01 1.05D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.10D-03 1.17D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.49D-05 9.66D-04. 60 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.33D-07 8.38D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.26D-09 3.49D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.76D-12 2.48D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.87D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 494 with 69 vectors. Isotropic polarizability for W= 0.000000 265.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9006 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.75D+03 4.80D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.98D+02 3.68D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.32D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 5.66D-01 1.03D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.75D-03 1.11D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.30D-05 9.95D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.24D-07 8.34D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.23D-09 3.37D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.69D-12 2.50D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 2.97D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 265.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9010 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.76D+03 4.81D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.98D+02 3.71D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.19D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 5.39D-01 1.01D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.53D-03 1.07D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.18D-05 1.01D-03. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.16D-07 8.31D-05. 32 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D-09 3.27D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.64D-12 2.48D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.01D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 265.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9013 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.76D+03 4.82D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.98D+02 3.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.23D+01 1.03D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 5.48D-01 1.03D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.65D-03 1.09D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.30D-05 9.97D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.20D-07 8.43D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.22D-09 3.35D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.74D-12 2.51D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.02D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 266.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9017 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.77D+03 4.83D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.98D+02 3.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.33D+01 1.04D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 5.69D-01 1.05D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 5.89D-03 1.14D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.52D-05 9.87D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.29D-07 8.58D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.26D-09 3.47D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.84D-12 2.54D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.03D-14 1.86D-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 266.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9022 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.78D+03 4.83D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.99D+02 3.73D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.42D+01 1.04D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 5.92D-01 1.07D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.16D-03 1.19D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.72D-05 9.72D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.37D-07 8.71D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.30D-09 3.58D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 5.94D-12 2.56D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.05D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 266.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9027 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.79D+03 4.84D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.00D+02 3.74D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.50D+01 1.04D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.14D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.42D-03 1.23D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 6.91D-05 9.85D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.45D-07 8.80D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.34D-09 3.68D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.04D-12 2.57D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.07D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 266.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9033 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.80D+03 4.85D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.01D+02 3.74D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.56D+01 1.04D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.33D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.67D-03 1.27D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.08D-05 9.90D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.51D-07 8.85D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.37D-09 3.76D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.14D-12 2.58D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.09D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 266.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9039 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.81D+03 4.86D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.02D+02 3.75D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.61D+01 1.04D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.50D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 6.91D-03 1.31D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.21D-05 9.90D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.57D-07 8.88D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.40D-09 3.82D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.22D-12 2.58D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.11D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9046 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.82D+03 4.88D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.04D+02 3.76D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.66D+01 1.03D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.67D-01 1.08D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.13D-03 1.35D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.33D-05 9.88D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.61D-07 8.88D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.43D-09 3.86D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.29D-12 2.57D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.13D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9052 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.83D+03 4.89D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.06D+02 3.76D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.72D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.84D-01 1.08D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.35D-03 1.37D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.42D-05 9.84D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.64D-07 8.84D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.45D-09 3.88D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.33D-12 2.55D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.13D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9056 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.83D+03 4.89D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.07D+02 3.76D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.78D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.97D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.43D-03 1.37D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.42D-05 9.85D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.63D-07 8.79D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.45D-09 3.87D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.29D-12 2.53D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.09D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9056 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.83D+03 4.89D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.07D+02 3.76D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.80D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 6.99D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.40D-03 1.36D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.38D-05 9.86D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.60D-07 8.76D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.44D-09 3.85D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.24D-12 2.51D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.06D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 4 -1502.36953520 0.9056 0.9056 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.83D+03 4.89D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.07D+02 3.75D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.81D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.00D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.40D-03 1.36D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.36D-05 9.86D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.60D-07 8.75D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.43D-09 3.85D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.23D-12 2.51D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.06D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.66D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT718473.700S Mon Jul 3 04:57:38 2023 -890.7463 -5.2427 -0.0026 -0.0025 -0.0024 3.9838 16.9693 30.5782 44.6420 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 -890.7462 27.0370 35.5402 42.6683 79.2091 91.2690 111.7360 146.1772 153.4165 161.3403 192.1386 214.0557 240.0782 283.6856 300.3004 323.6311 341.2928 368.9627 397.3702 398.3947 412.0930 497.0995 521.4761 609.8250 623.7936 674.0604 684.8548 756.8096 794.4776 831.5885 856.2402 867.1449 928.7753 988.3022 999.6244 1017.6648 1033.5621 1055.1237 1094.0963 1159.8520 1161.9100 1167.6609 1178.4177 1345.9875 1371.7455 1395.4602 1458.1214 1493.6008 1507.3750 1527.4268 1590.2072 1622.8965 3194.6185 3202.4813 3209.9778 3218.5961 3224.5155 3540.0701 3744.0844 3853.5228 1.3333 8.5502 4.0187 6.4807 6.5492 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AuxInfo=1/1/N:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-13 UVIQOONF ts-new wfn stability ES64L-G16RevC.01 3-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=(tight,qc,conver=12) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=readPOP=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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-new.chk #UB3PW91/Def2SVP Stable SCF=(tight,qc,conver=12) gfinput Integral(Supe 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=2,6=12,8=3,32=2,38=6,53=158/8 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 ts-new wfn stability Structure from the checkpoint file: "ts-new.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 4.007950012569 1.185027870884 0.066409731724 C 5.191692697499 0.736929747343 -0.490645267026 C 5.394576973817 -0.635015955604 -0.718761088134 C 4.395172691376 -1.562326199100 -0.378357106785 C 3.209181865100 -1.136246781893 0.190542991382 C 2.980951655834 0.257156782050 0.433371465951 N 1.837548519465 0.634981801181 1.010919037959 O -0.234048434505 -0.687032669256 0.703366198732 Mo -1.854660023004 0.025136791366 0.308644626716 O -2.580050428725 0.439215399657 1.742771130961 O -3.266706525652 0.602008616972 -1.276009324784 Cl -2.740707033909 -2.095171322977 -0.305540566553 Cl -0.802202473420 2.015097313831 -0.473681751931 H -3.036851612298 1.335386676617 -1.867661943866 H -3.677665740113 -0.119432353142 -1.779635060777 H 4.557343972980 -2.627328037280 -0.561183760227 H 2.422442137893 -1.843110909426 0.462458833255 H 3.840210456744 2.251655407392 0.238926912018 H 5.971340592836 1.453745385733 -0.759784241619 H 6.330850197485 -0.980381286887 -1.163497986118 H 1.733803113369 1.648637113464 1.088388254766 H 0.701119490576 -0.102923344768 0.915499165825 Recover connectivity data from disk. def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1059.6530916541 22 22 22 1.00e+00 60 F 0.000000 1.382877 0.000000 2.419047 1.405501 0.000000 2.809931 2.435904 1.405200 0.000000 2.457998 2.811255 2.419508 1.382666 0.000000 1.431898 2.443638 2.819392 2.443244 1.432700 0.000000 2.430080 3.676326 4.154171 3.646874 2.385717 1.335546 0.000000 4.680264 5.735155 5.805736 4.833834 3.510073 3.361639 2.476656 0.000000 5.981156 7.127173 7.351381 6.484784 5.196658 4.842781 3.807559 1.813663 0.000000 6.838726 8.091772 8.414737 7.560363 6.197314 5.715979 4.482088 2.802235 1.659630 0.000000 7.420420 8.495853 8.766903 8.012148 6.863632 6.486458 5.593259 3.844030 2.199496 3.100167 0.000000 7.512817 8.424846 8.275606 7.156117 6.047050 6.230314 5.490649 3.046980 2.378657 3.262592 2.914321 0.000000 4.911037 6.128685 6.744126 6.310290 5.144256 4.269116 3.328219 3.001624 2.383200 3.249125 2.952004 4.547569 0.000000 7.307015 8.364405 8.734498 8.114786 7.025533 6.532327 5.704084 4.307676 2.801900 3.747935 0.969912 3.781092 2.720082 0.000000 8.011129 9.003353 9.148599 8.319630 7.234928 7.026834 6.226871 4.283219 2.775817 3.731513 0.971084 2.637118 3.811826 1.592134 0.000000 3.902533 3.424267 2.166817 1.092682 2.146149 3.434298 4.528958 5.321774 6.993280 8.102734 8.494431 7.321891 7.091157 8.664975 8.694225 0.000000 3.440976 3.903046 3.418824 2.162748 1.092041 2.173454 2.604583 2.907146 4.669862 5.645631 6.431741 5.226037 5.114730 6.733216 6.723791 2.494122 0.000000 1.093432 2.157122 3.415566 3.903265 3.446508 2.180403 2.687054 5.044916 6.115047 6.838584 7.451485 7.905683 4.702741 7.250603 8.137267 4.995892 4.339026 0.000000 2.147023 1.092754 2.167317 3.424395 3.903934 3.434803 4.570996 6.725369 8.026752 8.967627 9.291580 9.418117 6.802783 9.076835 9.829461 4.323655 4.995780 2.485116 0.000000 3.405515 2.167849 1.092555 2.168399 3.406249 3.911945 5.246642 6.831481 8.377401 9.479758 9.727780 9.179978 7.767186 9.675353 10.064355 2.494101 4.320149 4.314643 2.493432 0.000000 2.535965 3.909163 4.677833 4.420918 3.276957 1.980062 1.021891 3.078317 4.015074 4.527720 5.629467 5.998365 3.000947 5.620988 6.374608 5.383061 3.613629 2.349929 4.627143 5.754613 0.000000 3.648959 4.779942 4.998247 4.177314 2.807792 2.357910 1.358337 1.122819 2.629958 3.427006 4.587296 4.160067 2.945473 4.877207 5.141768 4.839802 2.489267 3.981920 5.745000 6.065149 2.040659 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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9148187 0.1981156 0.1788742 1 -1502.36953520 0.9056 0.9056 PT4628.800S Mon Jul 3 04:58:55 2023 0 -1502.3695352 0.90559 0. 0.231077 3.416E-13 C01 [X(C6H9Cl2Mo1N1O3)] 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-13 UVIQOONF ts-new frequency and population ES64L-G16RevC.01 3-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=(qc,conver=12,tight) gfinputIntegral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=readPOP=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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-new.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=(qc,conver=12,tight) gfinput Integra 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=2,6=12,8=3,32=2,38=6,53=158,98=1/8 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 ts-new frequency and population Structure from the checkpoint file: "ts-new.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 4.007950012569 1.185027870884 0.066409731724 C 5.191692697499 0.736929747343 -0.490645267026 C 5.394576973817 -0.635015955604 -0.718761088134 C 4.395172691376 -1.562326199100 -0.378357106785 C 3.209181865100 -1.136246781893 0.190542991382 C 2.980951655834 0.257156782050 0.433371465951 N 1.837548519465 0.634981801181 1.010919037959 O -0.234048434505 -0.687032669256 0.703366198732 Mo -1.854660023004 0.025136791366 0.308644626716 O -2.580050428725 0.439215399657 1.742771130961 O -3.266706525652 0.602008616972 -1.276009324784 Cl -2.740707033909 -2.095171322977 -0.305540566553 Cl -0.802202473420 2.015097313831 -0.473681751931 H -3.036851612298 1.335386676617 -1.867661943866 H -3.677665740113 -0.119432353142 -1.779635060777 H 4.557343972980 -2.627328037280 -0.561183760227 H 2.422442137893 -1.843110909426 0.462458833255 H 3.840210456744 2.251655407392 0.238926912018 H 5.971340592836 1.453745385733 -0.759784241619 H 6.330850197485 -0.980381286887 -1.163497986118 H 1.733803113369 1.648637113464 1.088388254766 H 0.701119490576 -0.102923344768 0.915499165825 Recover connectivity data from disk. Berny optimization. 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. -0.05793 0.00021 0.00047 0.00067 0.00171 0.00323 0.00453 0.00508 0.00643 0.00745 0.01225 0.01403 0.01502 0.02135 0.02154 0.02645 0.02761 0.02830 0.03291 0.03684 0.04741 0.04871 0.05086 0.05501 0.05669 0.06167 0.06871 0.08221 0.08643 0.08812 0.09683 0.10615 0.11287 0.11573 0.14225 0.16880 0.17837 0.18817 0.19795 0.21919 0.23761 0.27999 0.30249 0.34383 0.40989 0.46771 0.64565 0.65783 0.73274 0.83948 0.86612 0.86804 0.97116 1.07223 1.11579 1.15263 1.19254 1.21458 1.22736 1.28172 Angle between quadratic step and forces= 85.45 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001048 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.604045e-08 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1059.6530916541 22 22 22 1.00e+00 60 F 0.000000 1.382877 0.000000 2.419047 1.405501 0.000000 2.809931 2.435904 1.405200 0.000000 2.457998 2.811255 2.419508 1.382666 0.000000 1.431898 2.443638 2.819392 2.443244 1.432700 0.000000 2.430080 3.676326 4.154171 3.646874 2.385717 1.335546 0.000000 4.680264 5.735155 5.805736 4.833834 3.510073 3.361639 2.476656 0.000000 5.981156 7.127173 7.351381 6.484784 5.196658 4.842781 3.807559 1.813663 0.000000 6.838726 8.091772 8.414737 7.560363 6.197314 5.715979 4.482088 2.802235 1.659630 0.000000 7.420420 8.495853 8.766903 8.012148 6.863632 6.486458 5.593259 3.844030 2.199496 3.100167 0.000000 7.512817 8.424846 8.275606 7.156117 6.047050 6.230314 5.490649 3.046980 2.378657 3.262592 2.914321 0.000000 4.911037 6.128685 6.744126 6.310290 5.144256 4.269116 3.328219 3.001624 2.383200 3.249125 2.952004 4.547569 0.000000 7.307015 8.364405 8.734498 8.114786 7.025533 6.532327 5.704084 4.307676 2.801900 3.747935 0.969912 3.781092 2.720082 0.000000 8.011129 9.003353 9.148599 8.319630 7.234928 7.026834 6.226871 4.283219 2.775817 3.731513 0.971084 2.637118 3.811826 1.592134 0.000000 3.902533 3.424267 2.166817 1.092682 2.146149 3.434298 4.528958 5.321774 6.993280 8.102734 8.494431 7.321891 7.091157 8.664975 8.694225 0.000000 3.440976 3.903046 3.418824 2.162748 1.092041 2.173454 2.604583 2.907146 4.669862 5.645631 6.431741 5.226037 5.114730 6.733216 6.723791 2.494122 0.000000 1.093432 2.157122 3.415566 3.903265 3.446508 2.180403 2.687054 5.044916 6.115047 6.838584 7.451485 7.905683 4.702741 7.250603 8.137267 4.995892 4.339026 0.000000 2.147023 1.092754 2.167317 3.424395 3.903934 3.434803 4.570996 6.725369 8.026752 8.967627 9.291580 9.418117 6.802783 9.076835 9.829461 4.323655 4.995780 2.485116 0.000000 3.405515 2.167849 1.092555 2.168399 3.406249 3.911945 5.246642 6.831481 8.377401 9.479758 9.727780 9.179978 7.767186 9.675353 10.064355 2.494101 4.320149 4.314643 2.493432 0.000000 2.535965 3.909163 4.677833 4.420918 3.276957 1.980062 1.021891 3.078317 4.015074 4.527720 5.629467 5.998365 3.000947 5.620988 6.374608 5.383061 3.613629 2.349929 4.627143 5.754613 0.000000 3.648959 4.779942 4.998247 4.177314 2.807792 2.357910 1.358337 1.122819 2.629958 3.427006 4.587296 4.160067 2.945473 4.877207 5.141768 4.839802 2.489267 3.981920 5.745000 6.065149 2.040659 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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9148187 0.1981156 0.1788742 1 -1502.36953520 0.9056 0.9056 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=1086586036. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 2.83D+03 4.89D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 4.07D+02 3.75D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 4.81D+01 1.02D+00. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 7.00D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 7.40D-03 1.36D-02. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 7.36D-05 9.86D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.60D-07 8.75D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.43D-09 3.85D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 6.23D-12 2.51D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 3.06D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.61D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 267.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6366.700S Mon Jul 3 05:00:44 2023 -890.7463 -5.2427 -0.0007 0.0019 0.0028 3.9838 16.9693 30.5782 44.6420 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 -890.7462 27.0370 35.5402 42.6683 79.2091 91.2690 111.7360 146.1772 153.4165 161.3403 192.1386 214.0557 240.0782 283.6856 300.3004 323.6311 341.2928 368.9627 397.3702 398.3947 412.0930 497.0995 521.4761 609.8250 623.7936 674.0604 684.8548 756.8096 794.4776 831.5885 856.2402 867.1449 928.7753 988.3022 999.6244 1017.6648 1033.5621 1055.1237 1094.0963 1159.8520 1161.9100 1167.6609 1178.4177 1345.9875 1371.7455 1395.4602 1458.1214 1493.6008 1507.3750 1527.4268 1590.2072 1622.8965 3194.6185 3202.4813 3209.9778 3218.5961 3224.5155 3540.0701 3744.0844 3853.5228 1.3333 8.5502 4.0187 6.4807 6.5492 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AuxInfo=1/1/N:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-13 UVIQOONF ts-new NBO analysis ES64L-G16RevC.01 3-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=(qc,conver=12,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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-new.chk #UB3PW91/Def2SVP SP SCF=(qc,conver=12,tight) gfinput Integral(SuperFin 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=2,6=12,8=3,32=2,38=6,53=158/8 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 ts-new NBO analysis Structure from the checkpoint file: "ts-new.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. 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1.648637113464 1.088388254766 H 0.701119490576 -0.102923344768 0.915499165825 Recover connectivity data from disk. def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1059.6530916541 22 22 22 1.00e+00 60 F 0.000000 1.382877 0.000000 2.419047 1.405501 0.000000 2.809931 2.435904 1.405200 0.000000 2.457998 2.811255 2.419508 1.382666 0.000000 1.431898 2.443638 2.819392 2.443244 1.432700 0.000000 2.430080 3.676326 4.154171 3.646874 2.385717 1.335546 0.000000 4.680264 5.735155 5.805736 4.833834 3.510073 3.361639 2.476656 0.000000 5.981156 7.127173 7.351381 6.484784 5.196658 4.842781 3.807559 1.813663 0.000000 6.838726 8.091772 8.414737 7.560363 6.197314 5.715979 4.482088 2.802235 1.659630 0.000000 7.420420 8.495853 8.766903 8.012148 6.863632 6.486458 5.593259 3.844030 2.199496 3.100167 0.000000 7.512817 8.424846 8.275606 7.156117 6.047050 6.230314 5.490649 3.046980 2.378657 3.262592 2.914321 0.000000 4.911037 6.128685 6.744126 6.310290 5.144256 4.269116 3.328219 3.001624 2.383200 3.249125 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0.0184 -8.38 -1.43 9.81 -2.99 -0.51 3.5 -2.795 -0.477 3.272 17 H 1 0.9514 0.0493 -0.3039 0.3064 -0.0529 0.9504 -0.0308 0.9974 0.0654 -0.0143 -0.0031 0.0174 -7.635 -1.668 9.304 -2.724 -0.595 3.32 -2.547 -0.557 3.103 18 H 1 0.4568 -0.0507 0.8881 0.7462 0.5653 -0.3515 -0.4843 0.8233 0.2961 -0.0041 -0.0026 0.0067 -2.198 -1.366 3.564 -0.784 -0.488 1.272 -0.733 -0.456 1.189 19 H 1 0.3528 0.9348 -0.0412 0.3829 -0.104 0.9179 0.8538 -0.3396 -0.3946 -0.0215 -7.0E-4 0.0221 -11.452 -0.36 11.813 -4.086 -0.129 4.215 -3.82 -0.12 3.94 20 H 1 0.9318 0.1294 -0.339 0.3486 -0.0601 0.9353 -0.1007 0.9898 0.1011 -0.0508 -0.0112 0.062 -27.112 -5.95 33.061 -9.674 -2.123 11.797 -9.043 -1.985 11.028 21 H 1 4.6595 2.4645 -5.2408 7.4331 -75.9189 -107.2826 -101.9266 -5.9732 13.3620 -0.5503 19.1238 -12.2399 -6.8839 -5.9732 13.3620 -0.5503 4.8486 13.0643 -22.3733 5.2019 20.8526 -79.6239 -67.5591 9.1797 2.1633 18.3964 -4907.1674 -1069.7333 -388.7599 -70.3296 -16.0081 -39.7905 0.1831 98.4338 -21.0047 -1058.7484 -987.9877 -240.7634 -7.2481 6.5152 -12.9531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1502.3695352 0.90559 0. 0.231077 3.437E-13 14.8237226,-9.2537444,-5.5699783,-4.052724,9.4611262,-0.1485386 C01 [X(C6H9Cl2Mo1N1O3)] 1.7667705 1.0113203 -2.0994908 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-13 UVIQOONF ts-new wfx ES64L-G16RevC.01 3-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=(conver=12,qc,tight) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=readOutput=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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-new.chk #UB3PW91/Def2SVP SP SCF=(conver=12,qc,tight) gfinput Integral(SuperFin 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=2,6=12,8=3,32=2,38=6,53=158/8 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 ts-new wfx Structure from the checkpoint file: "ts-new.chk" Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 4.007950012569 1.185027870884 0.066409731724 C 5.191692697499 0.736929747343 -0.490645267026 C 5.394576973817 -0.635015955604 -0.718761088134 C 4.395172691376 -1.562326199100 -0.378357106785 C 3.209181865100 -1.136246781893 0.190542991382 C 2.980951655834 0.257156782050 0.433371465951 N 1.837548519465 0.634981801181 1.010919037959 O -0.234048434505 -0.687032669256 0.703366198732 Mo -1.854660023004 0.025136791366 0.308644626716 O -2.580050428725 0.439215399657 1.742771130961 O -3.266706525652 0.602008616972 -1.276009324784 Cl -2.740707033909 -2.095171322977 -0.305540566553 Cl -0.802202473420 2.015097313831 -0.473681751931 H -3.036851612298 1.335386676617 -1.867661943866 H -3.677665740113 -0.119432353142 -1.779635060777 H 4.557343972980 -2.627328037280 -0.561183760227 H 2.422442137893 -1.843110909426 0.462458833255 H 3.840210456744 2.251655407392 0.238926912018 H 5.971340592836 1.453745385733 -0.759784241619 H 6.330850197485 -0.980381286887 -1.163497986118 H 1.733803113369 1.648637113464 1.088388254766 H 0.701119490576 -0.102923344768 0.915499165825 Recover connectivity data from disk. def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1059.6530916541 22 22 22 1.00e+00 60 F 0.000000 1.382877 0.000000 2.419047 1.405501 0.000000 2.809931 2.435904 1.405200 0.000000 2.457998 2.811255 2.419508 1.382666 0.000000 1.431898 2.443638 2.819392 2.443244 1.432700 0.000000 2.430080 3.676326 4.154171 3.646874 2.385717 1.335546 0.000000 4.680264 5.735155 5.805736 4.833834 3.510073 3.361639 2.476656 0.000000 5.981156 7.127173 7.351381 6.484784 5.196658 4.842781 3.807559 1.813663 0.000000 6.838726 8.091772 8.414737 7.560363 6.197314 5.715979 4.482088 2.802235 1.659630 0.000000 7.420420 8.495853 8.766903 8.012148 6.863632 6.486458 5.593259 3.844030 2.199496 3.100167 0.000000 7.512817 8.424846 8.275606 7.156117 6.047050 6.230314 5.490649 3.046980 2.378657 3.262592 2.914321 0.000000 4.911037 6.128685 6.744126 6.310290 5.144256 4.269116 3.328219 3.001624 2.383200 3.249125 2.952004 4.547569 0.000000 7.307015 8.364405 8.734498 8.114786 7.025533 6.532327 5.704084 4.307676 2.801900 3.747935 0.969912 3.781092 2.720082 0.000000 8.011129 9.003353 9.148599 8.319630 7.234928 7.026834 6.226871 4.283219 2.775817 3.731513 0.971084 2.637118 3.811826 1.592134 0.000000 3.902533 3.424267 2.166817 1.092682 2.146149 3.434298 4.528958 5.321774 6.993280 8.102734 8.494431 7.321891 7.091157 8.664975 8.694225 0.000000 3.440976 3.903046 3.418824 2.162748 1.092041 2.173454 2.604583 2.907146 4.669862 5.645631 6.431741 5.226037 5.114730 6.733216 6.723791 2.494122 0.000000 1.093432 2.157122 3.415566 3.903265 3.446508 2.180403 2.687054 5.044916 6.115047 6.838584 7.451485 7.905683 4.702741 7.250603 8.137267 4.995892 4.339026 0.000000 2.147023 1.092754 2.167317 3.424395 3.903934 3.434803 4.570996 6.725369 8.026752 8.967627 9.291580 9.418117 6.802783 9.076835 9.829461 4.323655 4.995780 2.485116 0.000000 3.405515 2.167849 1.092555 2.168399 3.406249 3.911945 5.246642 6.831481 8.377401 9.479758 9.727780 9.179978 7.767186 9.675353 10.064355 2.494101 4.320149 4.314643 2.493432 0.000000 2.535965 3.909163 4.677833 4.420918 3.276957 1.980062 1.021891 3.078317 4.015074 4.527720 5.629467 5.998365 3.000947 5.620988 6.374608 5.383061 3.613629 2.349929 4.627143 5.754613 0.000000 3.648959 4.779942 4.998247 4.177314 2.807792 2.357910 1.358337 1.122819 2.629958 3.427006 4.587296 4.160067 2.945473 4.877207 5.141768 4.839802 2.489267 3.981920 5.745000 6.065149 2.040659 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:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9148187 0.1981156 0.1788742 1 -1502.36953520 0.9056 0.9056 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 -101.456381 -101.448855 -19.214673 -19.157878 -19.107815 -14.349574 -10.240029 -10.209289 -10.207621 -10.203698 -10.202219 -10.200046 -9.432167 -9.424837 -7.193993 -7.189913 -7.189358 -7.186710 -7.182677 -7.181739 -2.642091 -1.673904 -1.627743 -1.621080 -1.079528 -0.944767 -0.914345 -0.906949 -0.858755 -0.783095 -0.773351 -0.771021 -0.739374 -0.634101 -0.616305 -0.614171 -0.546949 -0.523199 -0.510040 -0.499677 -0.465074 -0.453323 -0.446832 -0.427209 -0.421820 -0.412352 -0.404047 -0.391571 -0.386866 -0.379060 -0.369541 -0.355925 -0.347402 -0.334183 -0.322919 -0.315926 -0.307226 -0.300777 -0.294602 -0.291451 -0.283927 -0.240371 -0.088054 -0.063017 -0.050512 -0.035492 -0.018556 -0.007272 0.011921 0.019248 0.059857 0.069458 0.074518 0.086906 0.094251 0.117790 0.121785 0.126248 0.127386 0.132524 0.161523 0.165618 0.202138 0.238140 0.241884 0.272771 0.276673 0.296304 0.317641 0.329134 0.347498 0.353298 0.357576 0.370081 0.389129 0.398852 0.399606 0.404245 0.411494 0.426740 0.433113 0.440003 0.453646 0.476337 0.494787 0.519152 0.520761 0.527996 0.534460 0.567530 0.575628 0.587068 0.593004 0.599513 0.625674 0.637555 0.654292 0.660978 0.665759 0.677009 0.684636 0.694198 0.702759 0.723406 0.734534 0.747499 0.764258 0.773632 0.781406 0.793580 0.805111 0.808308 0.813854 0.815678 0.823746 0.836402 0.845990 0.848704 0.869563 0.898170 0.912521 0.931370 0.944874 0.951651 0.970965 0.988879 1.001301 1.013003 1.044707 1.074950 1.082187 1.097607 1.118338 1.131498 1.147070 1.155549 1.183126 1.199781 1.209583 1.214781 1.232432 1.234923 1.241878 1.247725 1.259105 1.271085 1.286494 1.289286 1.316096 1.325216 1.349004 1.399506 1.417644 1.462423 1.480095 1.486276 1.526341 1.539686 1.588203 1.614686 1.621372 1.631672 1.650892 1.656229 1.691733 1.696526 1.706845 1.718893 1.720690 1.731373 1.738085 1.750859 1.761173 1.770315 1.780792 1.796111 1.815179 1.842733 1.880799 1.917699 1.949407 1.955773 1.964343 2.008458 2.055811 2.087527 2.101529 2.114583 2.118123 2.160089 2.167117 2.183213 2.192911 2.208950 2.279132 2.290518 2.311729 2.321265 2.453676 2.474615 2.554232 2.578670 2.598991 2.615031 2.644130 2.674261 2.702083 2.706901 2.734615 2.775213 2.782995 2.791611 2.818086 2.821454 2.839786 2.856555 2.904350 2.912634 2.917635 2.943103 2.951799 3.036357 3.062083 3.126318 3.194911 3.204204 3.362971 3.474244 3.613835 3.740045 3.791466 39.596185 136.956776 136.957262 28.749605 28.754964 28.753163 21.754208 15.745039 15.745993 15.744600 15.744846 15.746372 15.746025 21.655971 21.656606 20.543529 20.553637 20.553880 20.543403 20.553697 20.554419 1.437599 1.931335 1.941009 1.957613 2.889839 2.108304 3.224339 3.053751 1.757240 3.124135 3.155429 1.736570 1.825644 1.491632 1.844118 1.643808 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0.9147 0.8508 -0.3417 0.3993 0.397 0.9157 -0.0623 -0.0666 0.0017 0.0649 4.821 -0.123 -4.697 1.72 -0.044 -1.676 1.608 -0.041 -1.567 10 O 17 0.3681 -0.4405 0.8188 0.4898 0.8404 0.2319 0.7903 -0.3157 -0.5251 -0.0067 0.0019 0.0048 0.483 -0.138 -0.345 0.172 -0.049 -0.123 0.161 -0.046 -0.115 11 O 17 -0.4546 0.8416 -0.2916 -0.5988 -0.0465 0.7996 0.6594 0.5381 0.5251 -0.2915 0.108 0.1835 -15.256 5.652 9.604 -5.444 2.017 3.427 -5.089 1.885 3.204 12 Cl 35 0.9326 0.1473 0.3294 -0.3524 0.5683 0.7436 0.0777 0.8095 -0.5819 -0.1746 0.053 0.1216 -9.138 2.775 6.363 -3.261 0.99 2.271 -3.048 0.926 2.123 13 Cl 35 0.374 -0.4291 0.8222 -0.0187 0.8829 0.4692 0.9272 0.1908 -0.3222 -0.0107 0.0048 0.0059 -5.719 2.567 3.152 -2.041 0.916 1.125 -1.908 0.856 1.051 14 H 1 0.5889 -0.0271 0.8077 0.2608 0.9523 -0.1582 0.7649 -0.3038 -0.5679 -0.0106 0.005 0.0056 -5.664 2.664 3.0 -2.021 0.951 1.07 -1.889 0.889 1.001 15 H 1 0.4249 -0.2244 0.877 -0.161 0.9346 0.3171 0.8908 0.276 -0.361 -0.0041 -0.0024 0.0065 -2.171 -1.283 3.454 -0.775 -0.458 1.233 -0.724 -0.428 1.152 16 H 1 0.7334 -0.6436 -0.2189 0.2987 0.0158 0.9542 0.6107 0.7652 -0.2038 -0.0157 -0.0027 0.0184 -8.38 -1.43 9.81 -2.99 -0.51 3.5 -2.795 -0.477 3.272 17 H 1 0.9514 0.0493 -0.3039 0.3064 -0.0529 0.9504 -0.0308 0.9974 0.0654 -0.0143 -0.0031 0.0174 -7.635 -1.668 9.304 -2.724 -0.595 3.32 -2.547 -0.557 3.103 18 H 1 0.4568 -0.0507 0.8881 0.7462 0.5653 -0.3515 -0.4843 0.8233 0.2961 -0.0041 -0.0026 0.0067 -2.198 -1.366 3.564 -0.784 -0.488 1.272 -0.733 -0.456 1.189 19 H 1 0.3528 0.9348 -0.0412 0.3829 -0.104 0.9179 0.8538 -0.3396 -0.3946 -0.0215 -7.0E-4 0.0221 -11.452 -0.36 11.813 -4.086 -0.129 4.215 -3.82 -0.12 3.94 20 H 1 0.9318 0.1294 -0.339 0.3486 -0.0601 0.9353 -0.1007 0.9898 0.1011 -0.0508 -0.0112 0.062 -27.112 -5.95 33.061 -9.674 -2.123 11.797 -9.043 -1.985 11.028 21 H 1 4.6595 2.4645 -5.2408 7.4331 -75.9189 -107.2826 -101.9266 -5.9732 13.3620 -0.5503 19.1238 -12.2399 -6.8839 -5.9732 13.3620 -0.5503 4.8486 13.0643 -22.3733 5.2019 20.8526 -79.6239 -67.5591 9.1797 2.1633 18.3964 -4907.1674 -1069.7333 -388.7599 -70.3296 -16.0081 -39.7905 0.1831 98.4338 -21.0047 -1058.7484 -987.9877 -240.7634 -7.2481 6.5152 -12.9531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1502.3695352 0.90559 0. 0.231077 3.454E-13 14.8237226,-9.2537444,-5.5699783,-4.052724,9.4611262,-0.1485386 C01 [X(C6H9Cl2Mo1N1O3)] 1.7667705 1.0113203 -2.0994908 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7,8,22;12;13;9;11;10/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.2;;;;;/rA:22C3C3C3C3C3C3NOMoO1O3ClClHHHHHHHHH2/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;;