Gaussian 16 8-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 94 94 885 (5D, 7F) def2TZVP 132 C1[X(C17H22N2O4Pd)] RM06L def2TZVP SP #p def2tzvp scrf=(smd,solvent=acetonitrile) gfinput iop(6/7=3) m06lscf=save 402.61289999999985 0 1 AuxInfo=1/0/N:15,4,5,3,21,24,6,2,19,20,1,11,18,13,12,14;43,42,41;36,33,34,35;32/E:(5,6)(9,10);;;/CRV:2.3,3.3,4.3,7.3,8.2,11.3,12.3,14-1,15.1;2.2,3.1;2.3,4-1;/rA:46C3C3C3C3C3C3HHHHC3O1NOCHHCCCCHHCHHHHHHHPdC3OOCHHHHN2C2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;s11;s11;s13;s14;s15;s15;s1s11;s18;s18;s19;s19;s19;s20s21;s20;s20;s21;s21;s24;s24;;s2s13;;s31s33;s32s33;s33;s36;s36;s36;s15;s32;s41;s42;s43;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-1781777.inp" -scrdir="/scratch/local/" chk=11_MeCN_Pos_CH_TS.chk mem=14GB nprocshared=8 #p def2tzvp scrf=(smd,solvent=acetonitrile) gfinput iop(6/7=3) m06l sc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,24=10,25=1,30=1,70=32201,72=2,74=-53/1,2,3 4//1 5/5=2,36=1,38=5,53=2/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 11_MeCN_Pos_CH_TS 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 12 12 12 12 12 12 1 1 1 1 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 106 12 16 16 12 1 1 1 1 14 12 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 105.9032000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1006 A 885 A 1423 1006 2445.5873299532 46 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.61289999999985 AuxInfo=1/0/N:15,4,5,3,21,24,6,2,19,20,1,11,18,13,12,14;43,42,41;36,33,34,35;32/E:(5,6)(9,10);;;/CRV:2.3,3.3,4.3,7.3,8.2,11.3,12.3,14-1,15.1;2.2,3.1;2.3,4-1;/rA:46C3C3C3C3C3C3HHHHC3O1NOCHHCCCCHHCHHHHHHHPdC3OOCHHHHN2C2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;s11;s11;s13;s14;s15;s15;s1s11;s18;s18;s19;s19;s19;s20s21;s20;s20;s21;s21;s24;s24;;s2s13;;s31s33;s32s33;s33;s36;s36;s36;s15;s32;s41;s42;s43;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413501 0.000000 2.434738 1.401617 0.000000 2.823237 2.436906 1.398118 0.000000 2.443110 2.805908 2.410576 1.392480 0.000000 1.403401 2.419148 2.775496 2.412977 1.396058 0.000000 3.429608 2.168903 1.094730 2.151707 3.396239 3.870129 0.000000 3.916879 3.424397 2.162738 1.093670 2.164149 3.408868 2.472182 0.000000 3.427185 3.898974 3.406220 2.162018 1.093136 2.158488 4.302675 2.501584 0.000000 2.164777 3.414159 3.867904 3.394441 2.146337 1.092645 4.962417 4.300345 2.463044 0.000000 2.479235 2.992552 4.289702 5.020104 4.734674 3.594062 4.987761 6.070150 5.642774 3.882122 0.000000 3.414121 4.080740 5.279378 5.858977 5.420832 4.253968 6.002761 6.883301 6.204197 4.305763 1.231508 0.000000 2.923724 2.767894 4.014436 5.052627 5.137098 4.230887 4.442488 6.028889 6.155561 4.788451 1.351188 2.289791 0.000000 4.190503 3.918749 4.980246 6.042631 6.218638 5.402702 5.234208 6.933832 7.207367 5.935291 2.316538 2.654504 1.398262 0.000000 4.447382 4.040966 4.788721 5.746623 6.032529 5.452082 4.952999 6.509589 6.957560 6.053037 3.031703 3.208668 2.307950 1.408972 0.000000 4.359165 3.630212 4.137357 5.181910 5.705604 5.343530 4.107973 5.840161 6.658418 6.106009 3.528516 3.987315 2.603318 2.083120 1.107280 0.000000 4.142501 4.000216 4.701086 5.427264 5.527692 4.936433 5.045750 6.201288 6.357017 5.427993 2.840760 2.773872 2.608728 2.089506 1.103155 1.798163 0.000000 1.516916 2.533972 3.821333 4.339978 3.841717 2.554320 4.701112 5.433561 4.711970 2.769767 1.551461 2.439492 2.424611 3.708678 4.358748 4.595882 4.112344 0.000000 2.581968 3.886542 5.015797 5.201038 4.326477 2.931986 5.999896 6.265389 4.928326 2.529914 2.507047 2.736937 3.717938 4.818668 5.439131 5.844644 4.986890 1.531288 0.000000 2.565995 3.186644 4.488320 5.167936 4.815767 3.631216 5.220093 6.227354 5.698808 3.853950 2.545357 3.487811 2.960046 4.265523 5.226765 5.403740 5.247979 1.546543 2.356969 0.000000 3.827032 4.951143 6.216638 6.574717 5.788465 4.396766 7.114878 7.655261 6.414679 4.015192 3.029883 3.090182 4.131100 5.097318 6.010485 6.553521 5.720201 2.435248 1.531116 2.436166 0.000000 2.983893 4.293825 5.310744 5.362491 4.397117 3.077976 6.314484 6.384369 4.881550 2.525098 2.689708 2.501943 4.011389 4.909587 5.319376 5.817291 4.674601 2.200332 1.098722 3.354966 2.210491 0.000000 2.722722 4.089065 5.039781 5.005504 3.982890 2.666664 6.075536 6.017601 4.438977 2.057528 3.450126 3.799704 4.548311 5.751339 6.311026 6.590890 5.841879 2.149686 1.100872 2.700185 2.165045 1.773610 0.000000 3.807703 4.590023 5.931329 6.553507 6.040696 4.729708 6.680046 7.632331 6.831129 4.666213 2.981606 3.475815 3.635773 4.678715 5.805021 6.228393 5.794318 2.416697 2.446123 1.524421 1.541147 3.369707 2.977649 0.000000 2.722598 3.396893 4.498414 4.994545 4.569491 3.488259 5.270053 6.002231 5.361046 3.661280 3.485283 4.415779 3.913079 5.270737 6.132413 6.193858 6.101735 2.160632 2.670169 1.104614 2.896076 3.733973 2.543527 2.178728 0.000000 2.941544 3.055019 4.342901 5.270601 5.207275 4.194137 4.871847 6.280632 6.186174 4.638584 2.786871 3.874947 2.664713 3.912328 4.946874 5.003450 5.191709 2.227689 3.366805 1.101306 3.400608 4.279415 3.756579 2.208530 1.773313 0.000000 4.583855 5.783979 6.977569 7.200356 6.292163 4.931244 7.916031 8.252945 6.790369 4.374689 4.109120 4.123705 5.210607 6.196632 7.100319 7.630092 6.771232 3.338025 2.186729 3.171004 1.100216 2.786127 2.353209 2.205957 3.314616 4.178821 0.000000 4.446533 5.513076 6.806927 7.211321 6.445150 5.054914 7.673969 8.293904 7.070735 4.664386 3.064928 2.718033 4.200858 4.899445 5.807994 6.511642 5.485749 3.008721 2.177200 3.227463 1.099185 2.398048 3.022164 2.187187 3.883202 4.040680 1.761446 0.000000 4.639718 5.379099 6.667479 7.266446 6.747521 5.479128 7.386976 8.318893 7.494077 5.369985 4.066068 4.562586 4.613236 5.647361 6.827676 7.209211 6.871111 3.375996 3.279631 2.192464 2.218357 4.251092 3.547882 1.099817 2.434953 2.724690 2.393809 2.902364 0.000000 4.316713 4.904442 6.297923 7.075648 6.689213 5.397958 6.944081 8.155196 7.547430 5.427091 2.866913 3.240828 3.309726 4.098941 5.355675 5.879774 5.474611 2.884651 3.140394 2.159596 2.185953 3.873801 3.888178 1.102253 3.057069 2.418190 2.971942 2.319993 1.759356 0.000000 3.126887 2.491024 3.093115 4.055134 4.467229 4.073581 3.336916 4.824919 5.441124 4.873435 4.369570 5.591916 3.944509 5.162573 5.759648 5.336083 6.037364 3.578409 4.843519 3.006974 5.396858 5.675523 4.829962 4.445675 2.799739 2.422689 6.036081 6.185581 4.776882 4.835284 0.000000 2.996223 1.993722 2.926501 4.254831 4.797680 4.290834 3.000442 5.086061 5.890620 5.159938 3.047278 4.188070 2.018507 2.891003 3.369485 2.922177 3.868166 3.248001 4.777898 3.340750 5.356170 5.291053 5.262321 4.543883 3.905094 2.617912 6.314958 5.747045 5.281499 4.453379 2.507941 0.000000 4.493717 3.385949 3.351634 4.420555 5.303652 5.326396 2.966873 4.849510 6.241904 6.284249 5.714180 6.934884 4.963383 5.903631 6.259053 5.549676 6.700524 5.206699 6.576562 4.807339 7.202860 7.302479 6.590827 6.218850 4.677696 4.065348 7.894518 7.917713 6.554354 6.454718 1.878005 3.024918 0.000000 3.942848 3.192811 3.431319 4.311810 4.884382 4.720872 3.459355 4.901105 5.787952 5.551909 5.336907 6.561543 4.848019 6.000681 6.525271 5.988677 6.842278 4.531671 5.749900 3.934680 6.313727 6.582579 5.636389 5.340029 3.590244 3.341650 6.888929 7.137715 5.564063 5.745481 0.985405 3.206942 1.318488 0.000000 4.291773 3.008091 3.081480 4.373482 5.323906 5.281989 2.560650 4.859942 6.339278 6.284450 5.134903 6.311951 4.191636 4.943846 5.204733 4.438032 5.741562 4.953720 6.435602 4.760319 7.075825 7.051992 6.638523 6.126297 4.903373 3.943169 7.897949 7.647910 6.621553 6.191330 2.297470 2.173249 1.232133 2.239118 0.000000 5.804533 4.694768 4.341870 5.199564 6.204900 6.458466 3.762961 5.355237 7.021147 7.422334 7.180536 8.397628 6.418457 7.295757 7.560430 6.755193 8.018089 6.622141 7.940729 6.192063 8.589037 8.669834 7.852687 7.594208 5.934536 5.472077 9.217599 9.348072 7.836655 7.865178 3.195240 4.443868 1.479287 2.350807 2.386246 0.000000 5.804369 4.747263 4.117149 4.716608 5.762693 6.228580 3.553532 4.695514 6.462184 7.192523 7.488048 8.684268 6.848538 7.784896 7.920939 7.082444 8.254978 6.815272 8.055309 6.542823 8.855583 8.727312 7.858333 8.008142 6.179366 5.968311 9.440332 9.657022 8.283511 8.386023 3.570482 4.927316 2.102972 2.729827 2.989910 1.099502 0.000000 6.377341 5.407291 5.198916 5.996892 6.871885 7.033967 4.746367 6.193772 7.656344 7.921193 7.722593 8.953322 7.011000 7.944675 8.353977 7.619021 8.829525 7.058756 8.300798 6.410992 8.815411 9.121511 8.150748 7.729660 6.049651 5.687449 9.356517 9.627958 7.818670 8.036261 3.491480 5.103264 2.132147 2.551021 3.186030 1.095993 1.765823 0.000000 6.473847 5.237578 4.828139 5.772868 6.897494 7.192016 4.053011 5.848377 7.734394 8.202623 7.650905 8.843406 6.742578 7.443365 7.617112 6.734030 8.170482 7.283858 8.679647 6.917452 9.320132 9.358074 8.685715 8.294189 6.786993 6.111520 10.019713 10.004111 8.587999 8.449299 3.994362 4.725078 2.129211 3.268051 2.553649 1.093012 1.783194 1.800546 0.000000 5.538586 5.121599 5.812071 6.768023 7.082053 6.522497 5.882713 7.474857 7.979068 7.086930 3.951264 3.918920 3.239503 2.022145 1.097916 1.792684 1.792510 5.368676 6.369824 6.179044 6.821181 6.188387 7.293981 6.618777 7.132053 5.860162 7.911371 6.488912 7.624022 6.043284 6.745109 4.289836 7.134938 7.485260 6.018851 8.388276 8.796763 9.186602 8.343464 0.000000 5.083079 4.168846 4.963632 6.342561 6.969030 6.429120 4.735547 7.070753 8.061208 7.232467 4.351267 5.271563 3.052675 3.117900 3.827543 3.477976 4.748763 4.950416 6.394364 4.684129 6.566573 6.923829 7.026759 5.484708 5.391898 3.708490 7.547138 6.763152 6.071644 5.006499 3.971885 2.176318 3.970577 4.444959 2.998547 5.130463 5.931561 5.640827 5.066114 4.298245 0.000000 6.222071 5.327972 6.085689 7.472938 8.126224 7.578497 5.778394 8.164212 9.217884 8.360606 5.287967 6.093294 3.997915 3.779158 4.492907 4.214047 5.510682 5.989157 7.379985 5.627014 7.403200 7.905066 8.056163 6.254628 6.359127 4.625740 8.372271 7.516410 6.760167 5.643621 4.977312 3.336067 4.816171 5.362134 3.890391 5.807598 6.699629 6.232276 5.596360 4.718809 1.159868 0.000000 7.639420 6.762203 7.490007 8.882083 9.558639 9.003788 7.119332 9.539080 10.649724 9.766018 6.545342 7.237755 5.285929 4.861593 5.545025 5.336655 6.614226 7.323885 8.658279 6.885052 8.542164 9.175747 9.371120 7.349064 7.629879 5.879704 9.489248 8.573301 7.767678 6.629496 6.295378 4.770784 6.010143 6.603892 5.144695 6.828778 7.786522 7.160388 6.485150 5.537972 2.594650 1.434783 0.000000 8.213391 7.199008 7.749899 9.145401 9.953276 9.534755 7.233136 9.697484 11.034893 10.369400 7.336945 8.079070 6.027878 5.615066 6.108381 5.734741 7.190636 8.065435 9.463951 7.663556 9.452662 9.976848 10.128522 8.257842 8.337520 6.627888 10.404820 9.532527 8.675625 7.602151 6.692498 5.246538 6.095882 6.867231 5.231521 6.711452 7.669604 7.066176 6.204130 6.074531 3.145473 2.083994 1.097036 0.000000 8.021959 7.236370 8.047219 9.430248 10.039071 9.406750 7.737317 10.129177 11.131521 10.117487 6.917308 7.624084 5.745245 5.460615 6.324668 6.193612 7.356023 7.582056 8.848203 6.933374 8.571042 9.454964 9.529324 7.271532 7.633286 5.913695 9.445689 8.631013 7.543540 6.538607 6.449807 5.256977 6.273759 6.731546 5.576316 7.058780 8.076432 7.228250 6.789383 6.375978 3.144841 2.084039 1.097198 1.784711 0.000000 7.998040 7.202473 7.982870 9.353391 9.971413 9.361853 7.663095 10.036945 11.054414 10.075876 6.617188 7.141189 5.396682 4.706612 5.336271 5.278949 6.418310 7.589242 8.854770 7.282096 8.695493 9.271627 9.660547 7.609486 8.129294 6.356944 9.673936 8.587886 8.098442 6.786334 7.030950 5.244841 6.874313 7.435829 5.924200 7.773113 8.687369 8.164262 7.434737 5.128602 3.144141 2.083787 1.097155 1.785252 1.784622 0.000000 C17H22N2O4Pd 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.61289999999985 AuxInfo=1/0/N:15,4,5,3,21,24,6,2,19,20,1,11,18,13,12,14;43,42,41;36,33,34,35;32/E:(5,6)(9,10);;;/CRV:2.3,3.3,4.3,7.3,8.2,11.3,12.3,14-1,15.1;2.2,3.1;2.3,4-1;/rA:46C3C3C3C3C3C3HHHHC3O1NOCHHCCCCHHCHHHHHHHPdC3OOCHHHHN2C2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;s11;s11;s13;s14;s15;s15;s1s11;s18;s18;s19;s19;s19;s20s21;s20;s20;s21;s21;s24;s24;;s2s13;;s31s33;s32s33;s33;s36;s36;s36;s15;s32;s41;s42;s43;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2467481 0.2000604 0.1475268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 993 993 993 993 993 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1195.21956685968 -1196.60038818245 -1.380821322773 -1196.90443037809 -0.304042195639 -1193.10806049732 3.796369880769 -1199.53111756493 -6.423057067609 -1199.46686879637 0.064248768563 -1199.74258664723 -0.275717850858 -1199.74269073470 -0.000104087473 -1199.74782417334 -0.005133438640 -1199.74823439292 -0.000410219573 -1199.74826167670 -0.000027283789 -1199.74826853688 -0.000006860178 -1199.74827000681 -0.000001469924 -1199.74827018596 -0.000000179149 -1199.74827020540 -0.000000019446 -1199.74827021056 -0.000000005162 -1199.74827021210 -0.000000001538 -1199.74827021217 -0.000000000064 -1199.74827021224 -0.000000000075 -1199.74827021 19 1.115168030694e+03 -7.669381247844e+03 2.908881212414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1877006146 LenY= 1875993104 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. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 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3.66023 3.66926 3.67408 3.70191 3.71005 3.71685 3.72092 3.72286 3.73107 3.73629 3.74097 3.75153 3.75871 3.78054 3.79101 3.79902 3.80349 3.83558 3.84391 3.85280 3.86961 3.88625 3.90139 3.90872 3.91438 3.92899 3.93228 3.95165 3.95246 3.95906 3.96582 3.96967 3.97137 3.98774 3.99280 4.01271 4.01752 4.03676 4.04536 4.06844 4.07044 4.08456 4.09222 4.10323 4.11656 4.12177 4.13001 4.15125 4.15924 4.16620 4.18181 4.20329 4.22597 4.23515 4.24822 4.25278 4.25793 4.26651 4.28294 4.29955 4.30333 4.30912 4.31988 4.34193 4.34393 4.35112 4.36505 4.36810 4.37552 4.38094 4.38860 4.39697 4.40568 4.41038 4.42233 4.43225 4.45186 4.47245 4.47679 4.48958 4.50506 4.50973 4.53710 4.54664 4.55475 4.55912 4.56797 4.59608 4.60132 4.61800 4.64248 4.65414 4.65934 4.67909 4.69211 4.70425 4.75749 4.77824 4.78285 4.79587 4.80090 4.80878 4.82300 4.83735 4.85776 4.88814 4.90443 4.93195 4.96139 5.01118 5.03058 5.06484 5.07703 5.09638 5.13160 5.15798 5.16572 5.20329 5.22342 5.23588 5.25576 5.27679 5.28179 5.28869 5.29606 5.30272 5.31408 5.33171 5.35596 5.39648 5.41351 5.45594 5.49621 5.51105 5.52050 5.54953 5.57234 5.59490 5.61441 5.63877 5.66726 5.68830 5.73314 5.76167 5.79464 5.80120 5.81641 5.85480 5.89093 5.93114 5.97094 5.99174 5.99839 6.04493 6.12959 6.22262 6.24054 6.25464 6.29975 6.31764 6.41745 6.44436 6.46833 6.48590 6.60701 6.62169 6.69541 6.75902 6.80441 6.83776 6.85710 6.86661 6.90817 6.95589 6.99772 7.04978 7.07514 7.08513 7.10792 7.25144 7.27822 7.32012 7.35053 7.37903 7.50216 7.88233 22.30145 22.40743 22.43350 22.49177 22.54784 22.60206 22.67500 22.69350 22.73552 22.84938 22.90318 22.93434 23.05208 23.36798 23.42652 23.62273 23.63351 32.51123 32.63641 32.93313 44.03173 44.21406 44.25475 44.37816 105.77099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C H H H H C O N O C H H C C C C H H C H H H H H H H Pd C O O C H H H H N C C H H H -0.065752 -0.340883 -0.224671 -0.093615 -0.128621 -0.180703 0.116090 0.094168 0.091126 0.112103 0.337262 -0.651976 -0.321087 -0.341569 0.031968 0.061177 0.067694 0.873682 -0.247550 -0.349989 -0.064126 0.070575 0.066712 -0.110177 0.068774 0.089612 0.037969 0.039161 0.047852 0.061000 0.382031 0.371506 0.775843 -0.466057 -0.576525 -0.226969 0.117836 0.110020 0.101387 0.073215 -0.577598 0.432399 -0.065123 0.133918 0.134019 0.133892 -0.00000 13.4101 3.2660 4.2913 14.4539 -121.0253 -140.0646 -150.4778 -24.7148 1.7963 -2.7924 16.1639 -2.8753 -13.2886 -24.7148 1.7963 -2.7924 302.5338 18.8211 -9.6558 185.1293 -40.8037 46.2385 45.9692 -12.8905 10.0179 14.8433 -4310.3164 -3625.7699 -1696.4130 -516.4700 107.8004 -194.8511 -19.9824 -0.1852 89.0757 -1072.1025 -1117.0624 -892.4485 -23.5699 77.1181 -6.5575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE03 ERICK_004 2023-03-08T00:00:00.000 0 11_MeCN_Pos_CH_TS 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1199.7482702 RMSD=6.671e-09 Dipole=5.275956,1.2849305,1.6883331 Quadrupole=12.0175002,-2.1377413,-9.8797589,-18.3748506,1.3355387,-2.0760821 PG=C01 [X(C17H22N2O4Pd1)] 0 -1.832469 0.98966 -0.276681 0 -0.486887 1.21476 -0.646442 0 -0.147442 2.368268 -1.366669 0 -1.119701 3.308458 -1.720913 0 -2.44739 3.09014 -1.362333 0 -2.794801 1.939869 -0.651586 0 0.891432 2.545694 -1.662803 0 -0.835222 4.203076 -2.282023 0 -3.221182 3.810189 -1.641118 0 -3.844578 1.779473 -0.39446 0 -1.745647 -1.486234 -0.37163 0 -2.546864 -2.303253 -0.826759 0 -0.405218 -1.549461 -0.529621 0 0.042421 -2.60819 -1.325767 0 0.069363 -2.230872 -2.68301 0 0.764242 -1.385035 -2.849662 0 -0.930896 -1.949311 -3.053357 0 -2.202013 -0.272192 0.479759 0 -3.686616 -0.435609 0.817533 0 -1.594792 -0.348076 1.900083 0 -3.738053 -1.506187 1.910937 0 -4.294156 -0.683184 -0.063825 0 -4.059106 0.519738 1.218136 0 -2.33604 -1.510369 2.55084 0 -1.81792 0.601688 2.418093 0 -0.499981 -0.467451 1.903683 0 -4.529111 -1.29164 2.64488 0 -3.972381 -2.489817 1.479927 0 -2.359694 -1.429145 3.647399 0 -1.812532 -2.453994 2.326176 0 0.626634 1.646232 1.539674 0 0.961047 -0.092916 -0.236079 0 2.264215 2.360503 0.960841 0 1.228727 2.389474 1.776523 0 2.413275 1.487714 0.104002 0 3.214275 3.479049 1.146668 0 2.762324 4.390514 0.729684 0 3.393702 3.666746 2.211457 0 4.154603 3.281215 0.625783 0 0.429267 -3.100371 -3.248572 0 2.578242 -1.50627 0.115304 0 3.444452 -2.259279 0.282488 0 4.514457 -3.192505 0.489324 0 5.461186 -2.764099 0.13767 0 4.607059 -3.428798 1.556767 0 4.317053 -4.119774 -0.062901