1 $DATA 2water 3C1 0 4O 8.0 0.0000000000 0.0000000000 0.0000000000 5 N31 6 6 D 1 7 1 0.8000000000 1.00000000 8 9H 1.0 0.9900000000 0.0000000000 0.0000000000 10 N31 6 11 P 1 12 1 1.1000000000 1.00000000 13 14H 1.0 -0.2728810000 0.9516490000 0.0000000000 15 N31 6 16 P 1 17 1 1.1000000000 1.00000000 18 19 $END 20--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 5 13:34:19 2019 21water 22E(RHF)= -76.0191614048, E(NUC)= 8.8870072224, 11 ITERS 23 $VEC 24 1 1 9.94703978E-01 2.10018269E-02 8.57511465E-04 1.13795641E-03 0.00000000E+00 25 1 2 4.10213046E-03-1.77418470E-04-2.35442070E-04 0.00000000E+00-3.84952221E-03 26 1 3-3.84737095E-03-3.85182157E-03 4.33092701E-06 0.00000000E+00 0.00000000E+00 27 1 4 1.52097448E-04-2.91139051E-04 3.08741745E-04-5.41909617E-06 0.00000000E+00 28 1 5 1.52097201E-04-2.91139173E-04-9.03100145E-05 2.95288126E-04 0.00000000E+00 29 2 1-2.11346508E-01 4.77200851E-01 4.61031622E-02 6.11809875E-02 0.00000000E+00 30 2 2 4.35551364E-01 2.02391962E-02 2.68583239E-02 0.00000000E+00 7.95892611E-03 31 2 3 8.23344446E-03 1.26345858E-03 5.52730697E-04 0.00000000E+00 0.00000000E+00 32 2 4 1.35166396E-01 1.46048166E-02-2.38302339E-02 1.99195030E-03 0.00000000E+00 33 2 5 1.35166423E-01 1.46048157E-02 8.48328957E-03-2.23580379E-02 0.00000000E+00 34 3 1-9.34297486E-09 2.08831357E-08 3.96611941E-01-2.98868571E-01 0.00000000E+00 35 3 2 4.59673468E-08 2.25599881E-01-1.70001721E-01 0.00000000E+00 2.77285711E-02 36 3 3-2.77285723E-02 5.97589376E-10 9.18107061E-03 0.00000000E+00 0.00000000E+00 37 3 4 2.36616656E-01 1.38337417E-01-2.04075077E-02-7.29255278E-03 0.00000000E+00 38 3 5-2.36616678E-01-1.38337412E-01 1.38497881E-03 2.16270560E-02 0.00000000E+00 39 4 1 7.08994311E-02-1.58078177E-01 3.32321835E-01 4.41005943E-01 0.00000000E+00 40 4 2-3.27468001E-01 2.36991370E-01 3.14498151E-01 0.00000000E+00 1.37158085E-02 41 4 3 2.35891010E-02-9.24006862E-03 1.98794770E-02 0.00000000E+00 0.00000000E+00 42 4 4 1.44884984E-01 1.00260538E-01-8.62926734E-03 1.31750481E-02 0.00000000E+00 43 4 5 1.44884956E-01 1.00260505E-01 1.50432183E-02-4.66344421E-03 0.00000000E+00 44 5 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 6.39574251E-01 45 5 2-0.00000000E+00-0.00000000E+00-0.00000000E+00 5.00950100E-01-0.00000000E+00 46 5 3-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.60070661E-02 2.12420971E-02 47 5 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.95448873E-02 48 5 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.95448893E-02 49 6 1-9.98636983E-02 6.19186453E-02 1.36331880E-01 1.80918443E-01 0.00000000E+00 50 6 2 1.35249376E+00 3.06739922E-01 4.07057509E-01 0.00000000E+00-4.78782869E-02 51 6 3-4.46567540E-02-6.84483702E-02 6.48642723E-03 0.00000000E+00 0.00000000E+00 52 6 4-6.31726522E-02-1.01629277E+00 3.16219608E-03 4.80701944E-05 0.00000000E+00 53 6 5-6.31726262E-02-1.01629259E+00-8.25409511E-04 3.05294831E-03 0.00000000E+00 54 7 1 1.23700840E-08-1.16828450E-09 2.70272787E-01-2.03665162E-01 0.00000000E+00 55 7 2-2.44889812E-07 6.71857607E-01-5.06281073E-01 0.00000000E+00 2.72186950E-02 56 7 3-2.72186845E-02 1.29233313E-08 9.01224990E-03 0.00000000E+00 0.00000000E+00 57 7 4-5.86342720E-02-1.34136867E+00 1.38799185E-02-3.12266201E-03 0.00000000E+00 58 7 5 5.86342675E-02 1.34136898E+00 6.82752364E-03-1.24815181E-02 0.00000000E+00 59 8 1 1.30852092E-08-1.49418255E-07-1.47890705E-01 1.11443412E-01 0.00000000E+00 60 8 2 3.20464212E-07-1.99511250E-01 1.50342666E-01 0.00000000E+00 2.26584928E-01 61 8 3-2.26584862E-01-8.52406736E-08 7.50233665E-02 0.00000000E+00 0.00000000E+00 62 8 4 7.76958371E-01-6.91246724E-01 1.04017062E-01 5.17556691E-02 0.00000000E+00 63 8 5-7.76957760E-01 6.91246098E-01-2.10798223E-02-1.14253316E-01 0.00000000E+00 64 9 1 4.33180855E-02-2.68331826E-01-2.70703886E-01-3.59236279E-01 0.00000000E+00 65 9 2 4.60251437E-01 1.51284131E-01 2.00760495E-01 0.00000000E+00 1.59845025E-01 66 9 3 9.74361829E-02-1.88440268E-01-1.25658155E-01 0.00000000E+00 0.00000000E+00 67 9 4 6.96192787E-01-6.22950522E-01 1.72354348E-01-6.06095989E-02 0.00000000E+00 68 9 5 6.96193414E-01-6.22950959E-01-1.05768971E-01 1.48971472E-01 0.00000000E+00 6910 1-1.63014843E-02-8.79171553E-01 3.99011712E-01 5.29506538E-01-0.00000000E+00 7010 2 1.62983478E+00-4.90564359E-01-6.51001167E-01-0.00000000E+00-3.14576977E-01 7110 3-3.27596841E-01-3.29187863E-01-2.62149185E-02-0.00000000E+00-0.00000000E+00 7210 4 2.74634869E-01-2.77873773E-01-6.19935146E-02-1.76880214E-02-0.00000000E+00 7310 5 2.74634946E-01-2.77873677E-01 8.49391808E-05-6.44674974E-02-0.00000000E+00 7411 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.62853703E-01 7511 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.03553939E+00 0.00000000E+00 7611 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.76625267E-03 1.16332074E-02 7711 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.46223393E-04 7811 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.46198846E-04 7912 1-1.43941707E-09 9.26384900E-08-7.09069775E-01 5.34322313E-01-0.00000000E+00 8012 2-2.61162740E-07 1.39468947E+00-1.05097382E+00-0.00000000E+00 8.88519400E-02 8112 3-8.88519362E-02 4.60467748E-08 2.94193475E-02-0.00000000E+00-0.00000000E+00 8212 4-1.39312429E-01-8.83414582E-01 2.05095080E-01-2.04122060E-02-0.00000000E+00 8312 5 1.39312391E-01 8.83414748E-01 7.61533508E-02-1.91523702E-01-0.00000000E+00 8413 1-8.01981135E-02-1.35899741E+00-2.72020308E-01-3.60983123E-01-0.00000000E+00 8513 2 3.39382717E+00 6.36727454E-01 8.44965956E-01-0.00000000E+00-5.04023349E-01 8613 3-4.31656724E-01-2.98195807E-01 1.45707204E-01-0.00000000E+00-0.00000000E+00 8713 4-3.29370867E-01-7.28279983E-01 6.76002416E-02 9.99990824E-02-0.00000000E+00 8813 5-3.29370845E-01-7.28280139E-01 7.74921224E-02 9.25450027E-02-0.00000000E+00 8914 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 2.64823180E-08 9014 2-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.90996265E-08-0.00000000E+00 9114 3-0.00000000E+00-0.00000000E+00-0.00000000E+00 5.36986280E-01-4.04648138E-01 9214 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.61629208E-01 9314 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.61629175E-01 9415 1-2.72638753E-02-2.94340597E-01-4.49968994E-02-5.97129036E-02 0.00000000E+00 9515 2 8.14010167E-01 2.94789943E-01 3.91199516E-01 0.00000000E+00-1.26626769E-01 9615 3-4.16108490E-01 2.63424002E-01-5.82859675E-01 0.00000000E+00 0.00000000E+00 9715 4-2.29049667E-01-1.30034906E-01-1.29578865E-02-3.14716970E-01 0.00000000E+00 9815 5-2.29049673E-01-1.30034950E-01-2.98953675E-01-9.92036772E-02 0.00000000E+00 9916 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.26801111E-03 10016 2 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.02069037E-01 0.00000000E+00 10116 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.72118450E-01 6.26522398E-01 10216 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.09219492E-01 10316 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.09219501E-01 10417 1-4.47203653E-02-5.28672706E-01-1.36679916E-01-1.81379660E-01-0.00000000E+00 10517 2 1.24859582E+00 3.56003789E-01 4.72429954E-01-0.00000000E+00 3.24521558E-01 10617 3 2.01415502E-01-1.04977910E+00-2.47868673E-01-0.00000000E+00-0.00000000E+00 10717 4-5.82693052E-01-6.48649957E-02-2.34484458E-01-5.61015660E-02-0.00000000E+00 10817 5-5.82691596E-01-6.48646806E-02 1.06996555E-02-2.40865320E-01-0.00000000E+00 10918 1 1.48042195E-07 1.72840333E-06-7.96116333E-02 5.99926148E-02 0.00000000E+00 11018 2-4.11788186E-06 4.37853489E-01-3.29948705E-01 0.00000000E+00-2.36974976E-02 11118 3 2.36957816E-02 3.42084007E-06-7.84522220E-03 0.00000000E+00 0.00000000E+00 11218 4-1.90960144E-01-7.58182915E-02-6.36210275E-02 7.42230378E-01 0.00000000E+00 11318 5 1.90963963E-01 7.58187474E-02-7.31013971E-01-1.43428425E-01 0.00000000E+00 11419 1-2.81549323E-08-1.90658645E-07 2.88823295E-01-2.17644018E-01-0.00000000E+00 11519 2 5.55664201E-07-3.14158685E-01 2.36735836E-01-0.00000000E+00-6.45418886E-01 11619 3 6.45419026E-01-3.57193892E-07-2.13701633E-01-0.00000000E+00-0.00000000E+00 11719 4 4.87991365E-01-2.04433168E-01 4.03200722E-01 9.34121443E-02-0.00000000E+00 11819 5-4.87991812E-01 2.04433052E-01 2.13436955E-02-4.13329367E-01-0.00000000E+00 11920 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.61784021E-03 12020 2-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.99445238E-01-0.00000000E+00 12120 3-0.00000000E+00-0.00000000E+00-0.00000000E+00-4.31305066E-01-5.72354551E-01 12220 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 7.45172828E-01 12320 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 7.45166485E-01 12421 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-2.09436696E-08 12521 2-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.84840154E-06-0.00000000E+00 12621 3-0.00000000E+00-0.00000000E+00-0.00000000E+00 6.97598077E-01-5.25681986E-01 12721 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-6.93733324E-01 12821 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 6.93740219E-01 12922 1 1.13014977E-02-1.40195221E-01-1.40811704E-02-1.86863752E-02 0.00000000E+00 13022 2 1.89577028E-01 2.70624117E-01 3.59130309E-01 0.00000000E+00-1.35813889E-01 13122 3 3.11783811E-01-4.43890168E-02 9.01219631E-01 0.00000000E+00 0.00000000E+00 13222 4-8.74684169E-02-6.78367872E-02-1.48395959E-03-7.89216323E-01 0.00000000E+00 13322 5-8.74684324E-02-6.78367716E-02-7.58234494E-01-2.18964053E-01 0.00000000E+00 13423 1-2.29023787E-01 1.57098173E-01 2.51919663E-01 3.34308608E-01 0.00000000E+00 13523 2 2.60457896E+00 4.73159075E-01 6.27902780E-01 0.00000000E+00-2.93988762E-02 13623 3-1.54927769E-01-1.13116310E+00-2.52745958E-01 0.00000000E+00 0.00000000E+00 13723 4-7.59476967E-01-5.23867743E-01 8.99680868E-01-5.97762959E-02 0.00000000E+00 13823 5-7.59476518E-01-5.23867549E-01-3.05446252E-01 8.48351722E-01 0.00000000E+00 13924 1 7.26207062E-08-1.83739965E-07 5.12164607E-01-3.85943923E-01 0.00000000E+00 14024 2-8.16968489E-07 1.03408197E+00-7.79236892E-01 0.00000000E+00 1.20690281E+00 14124 3-1.20690266E+00 3.37596049E-07 3.99611722E-01 0.00000000E+00 0.00000000E+00 14224 4-1.11774723E+00-4.89859174E-01 1.03599729E+00 3.69697988E-02 0.00000000E+00 14324 5 1.11774780E+00 4.89859472E-01 2.50022095E-01-1.00605517E+00 0.00000000E+00 14425 1-4.06099701E-01 2.82672451E-01-2.36167785E-01-3.13405441E-01 0.00000000E+00 14525 2 2.62256981E+00-4.38514140E-02-5.81929053E-02 0.00000000E+00-1.78270527E+00 14625 3-1.67667700E+00-1.17411400E+00 2.13483991E-01 0.00000000E+00 0.00000000E+00 14725 4 5.75993698E-01-2.86666974E-01-5.82084626E-01-4.51959656E-02 0.00000000E+00 14825 5 5.75993976E-01-2.86666990E-01 1.16999170E-01-5.71993493E-01 0.00000000E+00 149 $END 150 POPULATION ANALYSIS 151O 8.68678 -0.68678 8.47578 -0.47578 152H 0.65661 0.34339 0.76245 0.23755 153H 0.65661 0.34339 0.76177 0.23823 154 MOMENTS AT POINT 1 X,Y,Z= 0.075831 0.100631 0.000000 155 DIPOLE 1.314552 1.744469 0.000000 156----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM ----- 157water 158GAUSSIAN 5 MOL ORBITALS 42 PRIMITIVES 3 NUCLEI 159 O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0 160 H 2 (CENTRE 2) 1.87082873 0.00000000 0.00000000 CHARGE = 1.0 161 H 3 (CENTRE 3) -0.51567032 1.79835585 0.00000000 CHARGE = 1.0 162CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 163CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 164CENTRE ASSIGNMENTS 3 3 165TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 1 2 166TYPE ASSIGNMENTS 3 4 5 6 7 8 9 10 1 1 1 1 2 3 4 1 1 1 1 2 167TYPE ASSIGNMENTS 3 4 168EXPONENTS 5.4846717E+03 8.2523495E+02 1.8804696E+02 5.2964500E+01 1.6897570E+01 169EXPONENTS 5.7996353E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00 1.5539616E+01 170EXPONENTS 3.5999336E+00 1.0137618E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00 171EXPONENTS 1.5539616E+01 3.5999336E+00 1.0137618E+00 2.7000582E-01 2.7000582E-01 172EXPONENTS 2.7000582E-01 2.7000582E-01 8.0000000E-01 8.0000000E-01 8.0000000E-01 173EXPONENTS 8.0000000E-01 8.0000000E-01 8.0000000E-01 1.8731137E+01 2.8253944E+00 174EXPONENTS 6.4012169E-01 1.6127776E-01 1.1000000E+00 1.1000000E+00 1.1000000E+00 175EXPONENTS 1.8731137E+01 2.8253944E+00 6.4012169E-01 1.6127776E-01 1.1000000E+00 176EXPONENTS 1.1000000E+00 1.1000000E+00 177MO 1 OCC NO = 2.00000000 ORB. ENERGY = -20.56547536 178 8.27318851E-01 1.52270833E+00 2.46402951E+00 3.23903576E+00 2.77810215E+00 179 9.49880307E-01 -1.29777421E-02 -5.79064323E-03 1.70998470E-02 2.67281545E-03 180 2.05926021E-03 9.04126150E-04 3.54694672E-03 2.73273124E-03 1.19981620E-03 181 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.09508898E-03 -4.92215549E-05 182 -6.53191563E-05 0.00000000E+00 -4.28769380E-03 -4.28529767E-03 -4.29025488E-03 183 8.35523030E-06 0.00000000E+00 0.00000000E+00 3.26911333E-05 5.54503496E-05 184 6.31282631E-05 -5.28069901E-05 4.95765497E-04 -8.70177406E-06 0.00000000E+00 185 3.26910801E-05 5.54502594E-05 6.31281604E-05 -5.28070121E-05 -1.45016312E-04 186 4.74162199E-04 0.00000000E+00 187MO 2 OCC NO = 2.00000000 ORB. ENERGY = -1.32288835 188 -1.75781895E-01 -3.23532524E-01 -5.23536695E-01 -6.88203640E-01 -5.90268263E-01 189 -2.01822744E-01 -2.94878612E-01 -1.31574262E-01 3.88540558E-01 1.43700987E-01 190 1.10713864E-01 4.86093496E-02 1.90697728E-01 1.46922319E-01 6.45068118E-02 191 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.16273118E-01 5.61500000E-03 192 7.45135762E-03 0.00000000E+00 8.86485030E-03 9.17061568E-03 1.40727166E-03 193 1.06632882E-03 0.00000000E+00 0.00000000E+00 2.90520499E-02 4.92777754E-02 194 5.61010055E-02 2.64903112E-03 -3.82656636E-02 3.19859639E-03 0.00000000E+00 195 2.90520559E-02 4.92777854E-02 5.61010170E-02 2.64903095E-03 1.36221368E-02 196 -3.59016685E-02 0.00000000E+00 197MO 3 OCC NO = 2.00000000 ORB. ENERGY = -0.68874123 198 -7.77077349E-09 -1.43023715E-08 -2.31439368E-08 -3.04233527E-08 -2.60939328E-08 199 -8.92195880E-09 -1.29043983E-08 -5.75791736E-09 1.70032071E-08 1.23621732E+00 200 9.52438800E-01 4.18171934E-01 -9.31556680E-01 -7.17714202E-01 -3.15115192E-01 201 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.22712669E-08 6.25886186E-02 202 -4.71639118E-02 0.00000000E+00 3.08847737E-02 -3.08847751E-02 6.65609474E-10 203 1.77121340E-02 0.00000000E+00 0.00000000E+00 5.08573072E-02 8.62636188E-02 204 9.82080810E-02 2.50917306E-02 -3.27695828E-02 -1.17100979E-02 0.00000000E+00 205 -5.08573118E-02 -8.62636266E-02 -9.82080899E-02 -2.50917297E-02 2.22394515E-03 206 3.47278862E-02 0.00000000E+00 207MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.55985709 208 5.89687356E-02 1.08533953E-01 1.75628422E-01 2.30868477E-01 1.98014551E-01 209 6.77045381E-02 9.76818738E-02 4.35854618E-02 -1.28708452E-01 1.03582864E+00 210 7.98050125E-01 3.50386990E-01 1.37459095E+00 1.05904822E+00 4.64979212E-01 211 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.74195986E-02 6.57489818E-02 212 8.72518403E-02 0.00000000E+00 1.52770094E-02 2.62741287E-02 -1.02918188E-02 213 3.83515141E-02 0.00000000E+00 0.00000000E+00 3.11409190E-02 5.28208927E-02 214 6.01347193E-02 1.81853214E-02 -1.38565422E-02 2.11559803E-02 0.00000000E+00 215 3.11409130E-02 5.28208826E-02 6.01347078E-02 1.81853155E-02 2.41558154E-02 216 -7.48837750E-03 0.00000000E+00 217MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.49432255 218 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 219 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 220 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 221 -1.99351730E+00 -1.53589761E+00 -6.74341778E-01 0.00000000E+00 0.00000000E+00 222 0.00000000E+00 -1.38979571E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 223 0.00000000E+00 -3.08808539E-02 -4.09802827E-02 0.00000000E+00 0.00000000E+00 224 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.13844206E-02 225 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 226 0.00000000E+00 -3.13844237E-02 227END DATA 228RHF ENERGY = -76.2261736303 VIRIAL(-V/T) = 0.00000000 229----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM ----- 230