Gaussian 16 7-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RMN15 GenECP SP #p mn15/genecp sp nosymm gfprint gfinput integral(grid=superfine) guess=read geom=checkpoint scrf(smd,solvent=toluene) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.21066099999973 AuxInfo=1/0/N:20,31,42,16,18,27,29,38,40,14,15,25,26,36,37,13,24,35,1;8,4,6,2,3,12,7/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;2.3,3.3,4.1,5.2,6.1/rA:45PN1N2C3HC3OCHHHO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s4;s6;s7;s8;s8;s8;s6;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=Ph3P_N2CHCO2Me_ts_tzvpd.log nprocshared=20 mem=90GB oldchk=Ph3P_N2CHCO2Me_ts_svpd chk=Ph3P_N2CHCO2Me_ts_tzvpd #p mn15/genecp sp nosymm gfprint gfinput integral(grid=superfine) gues 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=32201,72=13,74=-73,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Ph3P + N=N=CH(CO2Me) TS Redundant internal coordinates found in file. (old form). 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 31 14 14 12 1 12 16 12 1 1 1 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 2 2 0 1 0 0 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 12.9400000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 5 9 10 11 17 19 21 22 23 28 30 32 33 34 39 41 43 44 45 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 4 6 8 13 14 15 16 18 20 24 25 26 27 29 31 35 36 37 38 40 42 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 2 3 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 7 12 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 1 S 7 1.00 5.2426999233e+04 7.8632660552e+03 1.7895227333e+03 5.0627300165e+02 1.6460698546e+02 5.8391918722e+01 2.1643663201e+01 5.5207164100e-04 4.2678595308e-03 2.1931529186e-02 8.5667168373e-02 2.4840686605e-01 4.6336753971e-01 3.5350558156e-01 S 3 1.00 9.9013837620e+01 3.0550439817e+01 5.4537087661e+00 2.1895679958e-02 9.5650470295e-02 -2.9454270186e-01 S 2 1.00 2.6503362563e+00 1.2726688867e+00 1.3294381200e+00 6.6109396473e-01 S 1 1.00 3.1645005203e-01 1.0000000000e+00 S 1 1.00 1.1417466938e-01 1.0000000000e+00 S 1 1.00 4.8831315225e-02 1.0000000000e+00 P 5 1.00 4.7227219248e+02 1.1158882756e+02 3.5445936418e+01 1.2990776875e+01 5.0486221658e+00 2.5710623052e-03 2.0250297999e-02 9.1580716787e-02 2.5749454014e-01 4.2862899758e-01 P 1 1.00 1.9934049566e+00 3.4359817849e-01 P 1 1.00 6.6527284430e-01 1.0000000000e+00 P 1 1.00 2.5516832128e-01 1.0000000000e+00 P 1 1.00 9.0357762251e-02 1.0000000000e+00 D 2 1.00 3.1200000000e+00 6.4800000000e-01 2.0000000000e-01 1.0000000000e+00 D 1 1.00 2.1800000000e-01 1.0000000000e+00 D 1 1.00 7.3569545334e-02 1.0000000000e+00 F 1 1.00 4.5200000000e-01 1.0000000000e+00 1 15 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 45 45 45 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0.000000 2.179201 0.000000 2.854221 1.196756 0.000000 4.144917 2.388358 1.307744 0.000000 4.883226 2.857082 2.089085 1.092064 0.000000 4.889354 3.576275 2.380639 1.452934 2.213073 0.000000 6.186659 4.676209 3.519613 2.310013 2.504487 1.349981 0.000000 7.168675 5.901832 4.711234 3.618128 3.919234 2.340093 1.415992 0.000000 7.159511 6.123617 4.939364 3.983363 4.423631 2.642811 2.073770 1.097963 0.000000 8.119017 6.694742 5.529809 4.329085 4.386207 3.235564 2.020420 1.093450 1.800322 0.000000 7.232315 6.107307 4.930465 3.969541 4.398755 2.634845 2.073362 1.097856 1.779914 1.800642 0.000000 4.747353 3.969179 2.836432 2.399568 3.344631 1.220221 2.244027 2.610058 2.600250 3.679758 2.589829 0.000000 1.794867 3.082402 4.094991 5.356962 5.852215 6.339308 7.550240 8.651655 8.641698 9.532379 8.828273 6.371764 0.000000 2.816448 4.348137 5.378251 6.665834 7.171535 7.613057 8.856245 9.925360 9.915813 10.833679 10.026053 7.557689 1.402563 0.000000 2.738189 3.154695 4.176328 5.281402 5.564752 6.411852 7.483916 8.679771 8.672683 9.461248 9.017230 6.658837 1.405372 2.429655 0.000000 4.101304 5.353295 6.451127 7.694431 8.073497 8.743689 9.931756 11.063339 11.055692 11.926617 11.234084 8.783990 2.420453 1.394315 2.795845 0.000000 2.977779 4.776365 5.715302 7.022980 7.631728 7.842821 9.136720 10.119854 10.108578 11.076846 10.108544 7.647544 2.163804 1.090486 3.418064 2.159613 0.000000 4.048772 4.446708 5.496140 6.539449 6.696862 7.726120 8.736907 9.966542 9.960116 10.701727 10.348616 8.027127 2.423166 2.798062 1.394028 2.419809 3.888532 0.000000 2.834876 2.612241 3.488286 4.452952 4.666388 5.608847 6.596012 7.816195 7.810626 8.547257 8.239007 5.971779 2.161267 3.414476 1.090730 3.886508 4.314001 2.164292 0.000000 4.589400 5.396112 6.503040 7.642637 7.869943 8.795500 9.881337 11.084227 11.077829 11.869459 11.381618 8.991780 2.796122 2.420196 2.418696 1.396949 3.409368 1.396863 3.411427 0.000000 4.969734 6.339869 7.435548 8.698154 9.097613 9.720016 10.932054 12.041431 12.033663 12.924935 12.163885 9.705808 3.407737 2.153914 3.886299 1.090454 2.483314 3.408460 4.976958 2.160364 0.000000 4.891756 4.934951 5.911792 6.808575 6.821054 8.038038 8.930699 10.192742 10.187508 10.847176 10.672235 8.457272 3.410745 3.888453 2.154076 3.408771 4.978920 1.090392 2.491203 2.160795 4.310110 0.000000 5.679532 6.404063 7.515764 8.616564 8.774105 9.803298 10.850711 12.076103 12.070644 12.831326 12.406171 10.039567 3.886423 3.407080 3.406157 2.159144 4.308348 2.159463 4.312528 1.090301 2.488006 2.489366 0.000000 1.804968 3.595842 4.103950 5.320891 6.152725 5.816127 7.149391 7.956704 7.975792 8.969400 7.779721 5.410144 2.904626 3.155885 4.204345 4.540850 2.653693 5.321123 4.546283 5.458972 5.100019 6.301386 6.508765 0.000000 2.823487 4.708913 4.993824 6.110576 7.056256 6.322028 7.661893 8.265731 8.148086 9.330682 8.015222 5.664773 3.927088 4.027904 5.227517 5.366905 3.352434 6.312492 5.557517 6.372861 5.798624 7.300105 7.393641 1.401715 0.000000 2.749639 4.035989 4.664030 5.840324 6.547692 6.452563 7.723327 8.588261 8.764165 9.552291 8.326883 6.167420 3.468342 3.439746 4.738135 4.687646 2.827902 5.708528 5.172203 5.688165 5.102115 6.702155 6.671930 1.405013 2.427465 0.000000 4.110052 5.887212 6.152172 7.216091 8.162415 7.339143 8.647279 9.152300 9.074496 10.219731 8.763001 6.607111 5.084487 4.920754 6.446740 6.176937 4.034432 7.444612 6.855334 7.331487 6.408736 8.474821 8.297936 2.419927 1.395510 2.792011 0.000000 2.980297 4.879239 5.035253 6.087296 7.079209 6.173170 7.501322 8.024160 7.766994 9.102231 7.846661 5.429637 4.111714 4.365026 5.282275 5.661496 3.843715 6.389779 5.516986 6.552751 6.157560 7.317849 7.570913 2.162192 1.090275 3.415626 2.161902 0.000000 4.060285 5.370011 5.895212 6.997676 7.736044 7.461679 8.712208 9.455465 9.640625 10.433639 9.061364 7.052382 4.734449 4.443876 6.052354 5.586965 3.601035 6.933400 6.544616 6.735992 5.774598 7.959499 7.652214 2.424534 2.799694 1.392616 2.419623 3.889960 0.000000 2.846801 3.638625 4.421327 5.578862 6.132681 6.391630 7.594983 8.587915 8.863086 9.484478 8.386476 6.312487 3.297197 3.360232 4.383032 4.470802 3.011791 5.285105 4.798704 5.321349 4.953112 6.217916 6.273425 2.162623 3.414213 1.092245 3.884124 4.313520 2.161350 0.000000 4.600563 6.167141 6.542538 7.612270 8.469022 7.859847 9.134991 9.714976 9.781755 10.743777 9.262784 7.247481 5.418070 5.096324 6.798800 6.272991 4.139368 7.716178 7.279281 7.491696 6.396519 8.767084 8.413730 2.797141 2.421662 2.416760 1.396037 3.410991 1.398103 3.409735 0.000000 4.976896 6.785995 6.952631 7.954697 8.949249 7.925691 9.211286 9.582546 9.416223 10.664886 9.156945 7.072954 5.958326 5.771810 7.299088 6.982283 4.875796 8.282956 7.690533 8.147793 7.157820 9.305796 9.091377 3.406646 2.154029 3.882387 1.090388 2.485132 3.408408 4.974466 2.159318 0.000000 4.903004 5.971551 6.541973 7.596704 8.244618 8.124234 9.316736 10.090224 10.367264 11.024543 9.657146 7.798670 5.420780 5.037282 6.670833 6.034326 4.230261 7.451648 7.191953 7.175426 6.124011 8.457165 8.020961 3.412120 3.890062 2.154000 3.408722 4.980329 1.090371 2.487867 2.162217 4.310339 0.000000 5.690626 7.215041 7.560305 8.586535 9.442370 8.769064 10.013689 10.521824 10.601753 11.544625 9.993358 8.112530 6.461686 6.038358 7.848333 7.134696 5.031390 8.715535 8.356323 8.404774 7.140055 9.777268 9.280542 3.887376 3.408596 3.404404 2.158746 4.310286 2.160450 4.310468 1.090236 2.487500 2.490948 0.000000 1.788512 3.072983 3.212097 4.246429 5.116014 4.618097 5.890603 6.674172 6.399164 7.660212 6.843186 4.256738 2.919462 3.939147 3.488234 5.101039 4.116285 4.759559 3.310761 5.440658 5.972044 5.447071 6.485082 2.905958 3.165325 4.202431 4.551809 2.666941 5.323843 4.541576 5.466599 5.113017 6.302105 6.517075 0.000000 2.705067 3.416111 3.048998 3.782070 4.792471 3.722295 4.981671 5.559650 5.214442 6.592916 5.658590 3.102539 4.193911 5.225180 4.727802 6.450285 5.278817 6.053274 4.360719 6.803864 7.304713 6.672155 7.856375 3.461130 3.469832 4.715116 4.721920 2.882811 5.701766 5.130326 5.704540 5.151285 6.686703 6.692051 1.404347 0.000000 2.826281 4.080484 4.307077 5.248816 6.008138 5.636685 6.809328 7.566002 7.158650 8.503926 7.860840 5.325568 3.212441 4.093652 3.492065 4.994533 4.422180 4.510439 3.384602 5.171727 5.844594 5.096580 6.114551 3.950449 4.055826 5.251901 5.399008 3.378448 6.341582 5.581191 6.404646 5.831132 7.328973 7.426793 1.402481 2.433877 0.000000 4.021215 4.591865 4.062483 4.484631 5.451500 4.105256 5.162429 5.479967 4.876515 6.478236 5.676128 3.373804 5.327874 6.343459 5.702369 7.484685 6.426169 6.947582 5.247689 7.749379 8.332519 7.458626 8.754311 4.753336 4.516281 6.052841 5.673663 3.704357 6.959861 6.516052 6.798065 5.887632 7.974274 7.722831 2.421810 1.394699 2.804443 0.000000 2.811533 3.201428 2.653823 3.313496 4.389717 3.131573 4.442758 5.001880 4.814743 6.064568 4.941000 2.407191 4.529533 5.544571 5.155721 6.844882 5.504336 6.534068 4.776965 7.269652 7.681303 7.182582 8.348256 3.289926 3.392021 4.353598 4.503816 3.068162 5.271851 4.746714 5.333857 5.000905 6.193579 6.288669 2.175344 1.091224 3.426832 2.151479 0.000000 4.099952 5.103785 5.072167 5.772763 6.544696 5.891598 6.938588 7.502248 6.910895 8.410820 7.866501 5.480675 4.596154 5.449694 4.733021 6.276540 5.741325 5.660731 4.474626 6.369988 7.089708 6.098233 7.238575 5.113568 4.971271 6.473274 6.238425 4.091590 7.485300 6.871735 7.386139 6.479893 8.512739 8.357898 2.415228 2.795969 1.393718 2.423043 3.886963 0.000000 3.003656 4.370886 4.850408 5.882955 6.536478 6.461584 7.628662 8.485229 8.131185 9.395511 8.801690 6.258083 2.739903 3.442427 2.913768 4.132932 3.916178 3.698641 3.064524 4.242728 4.967050 4.315867 5.131034 4.137634 4.378470 5.317794 5.677450 3.844902 6.422296 5.563267 6.576669 6.166897 7.354664 7.594377 2.164953 3.421655 1.090928 3.895341 4.328549 2.162604 0.000000 4.571704 5.316946 4.971287 5.442548 6.297443 5.222534 6.189817 6.535474 5.836187 7.456943 6.865567 4.644818 5.490474 6.436076 5.704810 7.409870 6.619674 6.780772 5.296145 7.562945 8.238330 7.210055 8.484277 5.444985 5.166729 6.814498 6.360106 4.231080 7.755829 7.271877 7.560828 6.506509 8.798678 8.492013 2.789704 2.416038 2.422139 1.395945 3.400995 1.398992 3.413716 0.000000 4.847583 5.180322 4.442301 4.604591 5.581919 3.882150 4.790617 4.841804 4.141041 5.840517 4.973174 2.977954 6.288667 7.317408 6.671145 8.500918 7.345964 7.949873 6.151970 8.781519 9.345464 8.437799 9.798057 5.432818 5.120056 6.657502 6.139707 4.351290 7.472784 7.138546 7.246902 6.269479 8.461874 8.105647 3.403860 2.146131 3.894114 1.089975 2.457852 3.417393 4.984926 2.169695 0.000000 4.976991 5.993232 6.032389 6.707772 7.405191 6.861858 7.840897 8.390911 7.746307 9.252374 8.817823 6.498663 5.174273 5.908299 5.166639 6.543326 6.262727 5.876419 4.968361 6.529464 7.303632 6.214079 7.283738 5.994265 5.822734 7.337505 7.046056 4.926577 8.334573 7.722868 8.209400 7.228801 9.357328 9.158880 3.403929 3.886547 2.153348 3.410619 4.977521 1.090584 2.487707 2.161849 4.319778 0.000000 5.661358 6.312846 5.879621 6.195185 7.010645 5.817235 6.630624 6.800395 5.967992 7.658392 7.177528 5.212991 6.543110 7.467700 6.686577 8.390551 7.652079 7.699608 6.239197 8.495586 9.201315 8.055011 9.373379 6.494970 6.121472 7.870073 7.241300 5.135743 8.766549 8.350579 8.491539 7.276283 9.819439 9.380155 3.880147 3.404311 3.407620 2.158485 4.299704 2.159384 4.311524 1.090454 2.503586 2.486825 0.000000 0.2406446 0.1321348 0.1171009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1276 1276 1276 1276 1276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1411.36779763425 -1411.50559296774 -0.137795333488 -1411.92423848966 -0.418645521926 -1411.92465946985 -0.000420980181 -1411.92485547040 -0.000196000552 -1411.92488502838 -0.000029557985 -1411.92488935690 -0.000004328520 -1411.92488975203 -0.000000395127 -1411.92488979021 -0.000000038184 -1411.92488980496 -0.000000014744 -1411.92488980726 -0.000000002303 -1411.92488980793 -0.000000000664 -1411.92488980801 -0.000000000085 -1411.92488980803 -0.000000000024 -1411.92488980798 0.000000000053 -1411.92488981 15 1.401870079516e+03 -8.016769001790e+03 2.845168956319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12076175197 LenY= 12074481295 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.80884 1.81307 1.81733 1.81871 1.82172 1.82880 1.83557 1.84196 1.84475 1.85202 1.85349 1.85554 1.86132 1.86446 1.87105 1.87663 1.88674 1.88910 1.89523 1.89884 1.90144 1.90731 1.91234 1.91844 1.92407 1.92706 1.93283 1.93562 1.93708 1.94403 1.94718 1.95458 1.96170 1.96491 1.96870 1.97875 1.98115 1.98374 1.99015 1.99277 1.99914 2.00488 2.01194 2.01889 2.02552 2.02689 2.03513 2.04555 2.04770 2.05451 2.05730 2.06084 2.06350 2.06382 2.07270 2.07644 2.08209 2.08757 2.09685 2.09782 2.10939 2.11939 2.12226 2.12613 2.12777 2.13449 2.13891 2.15458 2.16084 2.16923 2.17291 2.17582 2.17969 2.18896 2.19108 2.20117 2.20363 2.20995 2.21385 2.21528 2.22792 2.23530 2.24776 2.24848 2.25928 2.26241 2.26824 2.27614 2.28341 2.29088 2.29204 2.30769 2.31496 2.31692 2.31948 2.32431 2.33763 2.33949 2.34504 2.36055 2.36538 2.36717 2.40404 2.41308 2.42459 2.42807 2.43858 2.44289 2.44617 2.45531 2.46075 2.46462 2.46691 2.47898 2.48219 2.48435 2.49534 2.49750 2.50768 2.51409 2.51764 2.52058 2.52171 2.52529 2.53297 2.53320 2.54513 2.55338 2.56291 2.56393 2.57098 2.58702 2.59468 2.60180 2.61329 2.62434 2.62921 2.63538 2.63908 2.64290 2.64330 2.64721 2.65668 2.66122 2.66381 2.66685 2.67231 2.67492 2.67810 2.68047 2.68434 2.69310 2.70478 2.70819 2.71442 2.71956 2.73348 2.73466 2.74565 2.74931 2.75464 2.76448 2.76904 2.78253 2.78396 2.78694 2.78807 2.78972 2.79682 2.79772 2.80370 2.80878 2.81598 2.82084 2.82483 2.82959 2.84044 2.84369 2.84583 2.84967 2.85438 2.85688 2.86146 2.86265 2.86642 2.87154 2.88214 2.88364 2.88889 2.89308 2.89700 2.90051 2.91603 2.91962 2.92700 2.93010 2.93207 2.93946 2.94634 2.95169 2.95786 2.96236 2.96624 2.97321 2.98029 2.98480 2.98920 3.00332 3.00575 3.01455 3.02833 3.03211 3.04524 3.06007 3.07086 3.08415 3.08422 3.09308 3.09542 3.10095 3.11134 3.11309 3.12144 3.12726 3.13102 3.13252 3.13765 3.14089 3.14930 3.15504 3.15740 3.16426 3.16947 3.17547 3.17898 3.18752 3.19661 3.19977 3.20625 3.21409 3.22035 3.22475 3.23193 3.23434 3.23517 3.23823 3.24217 3.25027 3.25868 3.26578 3.27094 3.27245 3.27860 3.28823 3.29339 3.29490 3.29793 3.30576 3.30770 3.31354 3.31782 3.32247 3.32450 3.32759 3.32973 3.33251 3.33390 3.33709 3.33949 3.34253 3.34413 3.34780 3.35301 3.35481 3.35579 3.36162 3.36240 3.36692 3.36984 3.37367 3.37698 3.37870 3.38734 3.39016 3.39140 3.39722 3.40071 3.40493 3.40759 3.41508 3.41934 3.42400 3.42460 3.42688 3.43275 3.43786 3.44415 3.44634 3.45080 3.45776 3.45928 3.46215 3.47267 3.47694 3.48027 3.48315 3.48662 3.49182 3.49622 3.49792 3.50297 3.50796 3.51003 3.51543 3.52488 3.53121 3.54240 3.55939 3.57464 3.58068 3.59084 3.59456 3.59886 3.61196 3.61782 3.62265 3.64217 3.64857 3.65578 3.65933 3.66909 3.67019 3.67550 3.68000 3.68256 3.69105 3.69739 3.70924 3.72029 3.73644 3.74581 3.75651 3.76703 3.78826 3.79889 3.86479 3.86937 3.87929 3.89120 3.90059 3.90821 3.91212 3.92090 3.93009 3.93106 3.94521 3.94973 3.95756 3.97516 3.97948 3.99264 3.99606 4.01801 4.03497 4.04184 4.04614 4.04988 4.05897 4.06602 4.07005 4.07282 4.07786 4.07900 4.08168 4.08350 4.08585 4.09072 4.09404 4.09800 4.09897 4.10159 4.10508 4.11022 4.11092 4.11806 4.12148 4.12997 4.13413 4.15049 4.17162 4.17351 4.18378 4.19242 4.19536 4.20734 4.21186 4.21837 4.25331 4.26079 4.26264 4.26728 4.27028 4.27724 4.29060 4.30388 4.34103 4.35024 4.36408 4.36515 4.42962 4.46825 4.46884 4.47825 4.50469 4.50920 4.51772 4.52362 4.55309 4.56399 4.57243 4.58401 4.62721 4.62764 4.64324 4.64615 4.67546 4.67815 4.68759 4.69169 4.69710 4.71597 4.72851 4.74827 4.75660 4.77941 4.79461 4.80548 4.81308 4.82651 4.82701 4.83698 4.84657 4.85138 4.86542 4.90674 4.96309 4.98090 4.98533 4.99533 4.99836 5.00278 5.01422 5.01483 5.10178 5.10900 5.11051 5.12749 5.13932 5.15620 5.16775 5.17606 5.18818 5.19474 5.25111 5.25905 5.26768 5.29027 5.29936 5.35602 5.43458 5.44093 5.44868 5.45315 5.46522 5.50741 5.56500 5.65377 5.83951 5.84814 6.03326 6.06539 6.09437 6.12349 6.22302 6.30042 6.38419 6.46447 6.57041 6.58794 6.68465 6.71057 6.79246 6.80871 6.89483 7.05838 7.14655 7.24985 7.33501 7.71638 7.85207 7.86182 16.31222 21.75500 21.81897 21.82143 21.84423 21.93870 21.94204 21.95490 21.97208 21.97331 21.99402 22.05778 22.06217 22.09893 22.12345 22.14063 22.14949 22.21135 22.36756 22.37492 22.39381 22.64355 31.36321 31.81797 42.57557 42.75282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 P N N C H C O C H H H O C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 1.082850 -0.716603 0.537546 -0.479715 0.139586 0.640794 -0.172138 -0.557282 0.205511 0.143977 0.214265 -0.379804 -0.156462 -0.061479 -0.011557 -0.172926 0.071081 -0.269755 0.128134 -0.293351 0.170618 0.164271 0.178166 -0.061767 -0.086909 -0.038183 -0.174782 0.073168 -0.215620 0.104838 -0.325041 0.168650 0.169307 0.175507 0.192249 -0.302272 -0.141906 -0.269251 0.237179 -0.077438 0.050297 -0.373627 0.172099 0.166477 0.151296 -0.00000 1.3404 -4.4713 2.1190 5.1264 -159.0343 -124.1178 -134.6471 16.7767 -11.2904 -15.6340 -19.7679 15.1486 4.6193 16.7767 -11.2904 -15.6340 1497.7476 903.3269 -1020.4269 381.5661 288.8785 -319.9440 376.5527 250.4727 -357.1669 87.2982 -11893.2557 -10616.1931 -8517.2971 -3262.8369 3547.9358 -2980.0032 3141.0743 3156.5500 2687.0684 -3698.5791 -2993.4161 -3488.3640 628.9008 1065.2944 -601.2990 GINC-NODE007 QSB14101 2023-06-07T00:00:00.000 0 Ph3P + N=N=CH(CO2Me)TS 0 1 Version=ES64L-G16RevC.01 HF=-1411.9248898 RMSD=3.520e-09 Dipole=0.5273693,-1.7591558,0.83367 Quadrupole=-14.6969476,11.2626157,3.4343318,12.4730959,-8.394169,-11.6234629 PG=C01 [X(C21H19N2O2P1)] 0 -3.5019626426 -2.9557682346 2.6759262612 0 -4.5058631553 -1.9248167862 1.0393938892 0 -4.2564215673 -0.7544579201 1.0231710282 0 -4.3842219462 0.3578792856 0.3474728116 0 -4.8916110374 0.3691298883 -0.619498327 0 -3.8540343219 1.5890929496 0.9078581807 0 -4.0560673023 2.6274641185 0.0691581817 0 -3.5914592091 3.8833990913 0.5293744833 0 -2.5073251528 3.8535636891 0.7005052378 0 -3.8358298041 4.6103148046 -0.2500538072 0 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