21
Ferrocene; E(dz) = -1650.80099 a.u.; G(dz) = -1650.664246 a.u.; E(tz) = -1650.965266 a.u.
Fe       0.000000000      0.000000000      0.000000000
C        0.266918000     -2.037305000      0.196592000
H        0.021517000     -2.762194000     -0.567580000
C       -0.616681000     -1.554183000      1.210474000
H       -1.647984000     -1.849468000      1.348168000
C        0.086722000     -0.576999000      1.980151000
H       -0.319065000     -0.003383000      2.802345000
C        1.404941000     -0.456113000      1.441920000
H        2.171568000      0.224973000      1.785538000
C        1.516367000     -1.358841000      0.339802000
H        2.382063000     -1.480514000     -0.296938000
C       -0.266918000      2.037305000     -0.196592000
H       -0.021517000      2.762194000      0.567580000
C        0.616681000      1.554183000     -1.210474000
H        1.647984000      1.849468000     -1.348168000
C       -0.086722000      0.576999000     -1.980151000
H        0.319065000      0.003383000     -2.802345000
C       -1.404941000      0.456113000     -1.441920000
H       -2.171568000     -0.224973000     -1.785538000
C       -1.516367000      1.358841000     -0.339802000
H       -2.382063000      1.480514000      0.296938000
21
Ferrocenium; E(dz) = -1650.608526 a.u.; G(dz) = -1650.472778 a.u.; E(tz) = -1650.773311 a.u.
Fe       0.000000000      0.000000000      0.000000000
C        0.274146000     -2.054288000      0.211556000
H        0.022429000     -2.764660000     -0.564047000
C       -0.609707000     -1.571005000      1.225175000
H       -1.646396000     -1.852298000      1.351173000
C        0.094175000     -0.594435000      1.995331000
H       -0.317373000     -0.008163000      2.805611000
C        1.411908000     -0.471983000      1.456057000
H        2.171578000      0.222383000      1.788093000
C        1.523776000     -1.375588000      0.354255000
H        2.382307000     -1.483066000     -0.294463000
C       -0.274146000      2.054288000     -0.211556000
H       -0.022429000      2.764660000      0.564047000
C        0.609707000      1.571005000     -1.225175000
H        1.646396000      1.852298000     -1.351173000
C       -0.094175000      0.594435000     -1.995331000
H        0.317373000      0.008163000     -2.805611000
C       -1.411908000      0.471983000     -1.456057000
H       -2.171578000     -0.222383000     -1.788093000
C       -1.523776000      1.375588000     -0.354255000
H       -2.382307000      1.483066000      0.294463000
36
BPIH; E(dz) = -967.696867 a.u.; G(dz) = -967.465192 a.u.; E(tz) = -967.9069156 a.u.
N       -0.000342000      0.220786000      0.000147000
N        1.886651000     -1.725131000      0.000129000
N       -2.391955000      0.615839000      0.000192000
N       -1.884974000     -1.726404000      0.000167000
N        2.391013000      0.617768000      0.000179000
C        1.153076000      0.990190000      0.000020000
C       -0.704028000      4.784521000     -0.000076000
C        0.699798000      4.785060000     -0.000081000
C       -4.173573000     -0.971616000     -0.000064000
C       -2.786554000     -0.721354000      0.000057000
C        1.422153000      3.586026000     -0.000048000
C        2.787054000     -0.719019000      0.000047000
C        4.174358000     -0.967700000     -0.000043000
C       -1.425457000      3.584930000     -0.000037000
C       -0.703376000      2.395923000     -0.000032000
C        4.626609000     -2.281249000     -0.000136000
C        2.337828000     -2.986815000      0.000020000
C       -1.154348000      0.989304000      0.000028000
C       -3.687834000     -3.324837000     -0.000118000
C       -4.624301000     -2.285688000     -0.000163000
C        0.700993000      2.396460000     -0.000037000
C        3.691351000     -3.321485000     -0.000120000
C       -2.334695000     -2.988606000      0.000053000
H        1.232681000      5.730955000     -0.000106000
H        2.507194000      3.581016000     -0.000058000
H       -2.510493000      3.579081000     -0.000038000
H       -1.237640000      5.730004000     -0.000096000
H        4.859429000     -0.127143000     -0.000051000
H        5.691449000     -2.493903000     -0.000241000
H        3.998928000     -4.361654000     -0.000178000
H        1.576921000     -3.763879000      0.000024000
H       -1.572893000     -3.764792000      0.000081000
H       -3.994208000     -4.365361000     -0.000179000
H       -5.688894000     -2.499579000     -0.000292000
H       -4.859612000     -0.131848000     -0.000092000
H        0.000064000     -0.797174000     -0.000096000
36
BPIH_anion; E(dz) = -967.7978092 a.u.; G(dz) = -967.570181 a.u.; E(tz) = -968.0084644 a.u.
N       -0.000007938      0.247361259      0.000025401
N        1.885933210     -1.722179310      0.000001588
N       -2.425153714      0.610323934      0.000039159
N       -1.885894580     -1.722208944     -0.000004763
N        2.425132547      0.610369443      0.000035455
C        1.157875805      1.013626320      0.000025930
C       -0.709607111      4.791657656     -0.000020638
C        0.709508684      4.791670356     -0.000022225
C       -4.191928379     -0.990732525     -0.000002117
C       -2.794868691     -0.703111990      0.000006350
C        1.424807626      3.599103278     -0.000016934
C        2.794879804     -0.703058014      0.000006350
C        4.191947429     -0.990641506     -0.000007938
C       -1.424884357      3.599077877     -0.000013759
C       -0.714491947      2.387725537      0.000009525
C        4.627149149     -2.301911508     -0.000018521
C        2.334486601     -2.986748891     -0.000003175
C       -1.157905439      1.013605682      0.000027517
C       -3.679194784     -3.344013914     -0.000014817
C       -4.627095173     -2.302014168     -0.000016404
C        0.714437441      2.387738237      0.000007408
C        3.679276277     -3.343936654     -0.000007938
C       -2.334414104     -2.986790696     -0.000013229
H        1.241127028      5.739263293     -0.000034397
H        2.511095804      3.598410056     -0.000030163
H       -2.511172534      3.598364547     -0.000024342
H       -1.241242918      5.739241068     -0.000031751
H        4.890261898     -0.159896198     -0.000021696
H        5.691100755     -2.524299305     -0.000030692
H        3.976018240     -4.387484773      0.000006350
H        1.564907832     -3.757609856     -0.000007938
H       -1.564815226     -3.757631023     -0.000023284
H       -3.975908701     -4.387569971     -0.000004233
H       -5.691040958     -2.524430541     -0.000025401
H       -4.890265073     -0.160005737     -0.000008996
H        0.000001058     -0.769491455      0.000005292
63
1H_kappa3; E(dz) = -3915.654387 a.u.; G(dz) = -3915.220801 a.u.; E(tz) = -3917.928057 a.u.
Ge       0.558022000      0.091069000     -1.209504000
N       -1.365566000     -0.038667000     -0.527327000
N        0.457199000     -2.324550000     -1.108887000
N       -2.089636000      2.333231000     -0.463486000
N        0.234499000      2.416793000     -0.975999000
N       -1.769963000     -2.474270000     -0.282743000
C       -2.093038000     -1.218316000     -0.298398000
C       -5.907483000      0.402086000      0.485031000
C       -5.805599000     -0.997128000      0.572612000
C       -0.959134000      4.425822000     -0.453694000
C       -0.916297000      3.028802000     -0.646231000
C       -4.590484000     -1.647625000      0.333422000
C       -0.554700000     -3.042897000     -0.591336000
C       -0.418480000     -4.428490000     -0.364227000
C       -4.795733000      1.186615000      0.160459000
C       -3.591843000      0.527988000     -0.075359000
C        0.770982000     -5.059536000     -0.697596000
C        1.598903000     -2.942212000     -1.441582000
C       -2.251039000      1.047642000     -0.409283000
C        1.385351000      4.520698000     -0.973581000
C        0.198229000      5.172998000     -0.617226000
C       -3.490942000     -0.856195000      0.011807000
C        1.807390000     -4.303667000     -1.259185000
C        1.348241000      3.143171000     -1.143244000
H       -6.685107000     -1.580079000      0.829088000
H       -4.501794000     -2.726829000      0.399020000
H       -4.863801000      2.267255000      0.094424000
H       -6.864159000      0.879407000      0.674947000
H       -1.254050000     -4.970238000      0.064005000
H        0.891871000     -6.125312000     -0.529270000
H        2.750442000     -4.755029000     -1.546719000
H        2.372050000     -2.313867000     -1.869917000
H        2.240190000      2.589975000     -1.415748000
H        2.312647000      5.063480000     -1.118703000
H        0.180923000      6.248506000     -0.470195000
H       -1.902663000      4.884162000     -0.180475000
N        1.568835000      0.098234000      0.413916000
Si       3.314323000      0.114806000      0.196980000
Si       0.933483000     -0.001195000      2.047988000
C        4.143644000      1.631425000      0.974887000
H        4.452175000      1.463632000      2.010336000
H        5.042932000      1.880163000      0.396588000
H        3.482381000      2.504762000      0.954845000
C        3.817839000      0.188275000     -1.631915000
H        4.907249000      0.049133000     -1.660390000
H        3.370924000     -0.582264000     -2.265086000
H        3.605569000      1.155708000     -2.099320000
C        4.106748000     -1.456016000      0.890211000
H        5.201271000     -1.372691000      0.876992000
H        3.798159000     -1.663680000      1.919487000
H        3.828707000     -2.325457000      0.283588000
C        2.209714000      0.496080000      3.358409000
H        3.138850000     -0.079922000      3.342810000
H        2.464006000      1.559130000      3.292578000
H        1.741330000      0.331149000      4.337625000
C       -0.522730000      1.148050000      2.395237000
H       -0.355679000      2.156651000      2.003644000
H       -1.471754000      0.779526000      2.002809000
H       -0.632896000      1.232694000      3.484285000
C        0.396263000     -1.759776000      2.477112000
H        0.166558000     -1.828406000      3.548430000
H       -0.497724000     -2.067525000      1.928740000
H        1.193017000     -2.480973000      2.259854000
63
1H_kappa3_anion (reduced form); E(dz) = -3915.758516 a.u.; G(dz) = -3915.327184 a.u.; E(tz) = -3918.032027 a.u.
Ge      -0.480794000      0.267060000     -1.159543000
N        1.284694000     -0.369855000     -0.514684000
N        0.359116000      2.308452000     -0.857313000
N        0.796281000     -2.694377000      0.226056000
N       -0.907583000     -2.039031000     -1.280192000
N        2.652188000      1.673033000     -0.895648000
C        2.460342000      0.390103000     -0.572947000
C        5.168562000     -2.439101000      0.956173000
C        5.721502000     -1.190284000      0.573547000
C       -1.044318000     -4.170211000     -0.169688000
C       -0.383853000     -2.922989000     -0.384347000
C        4.919608000     -0.183739000      0.045707000
C        1.682585000      2.601845000     -1.015104000
C        2.063359000      3.955348000     -1.265418000
C        3.808333000     -2.692876000      0.810208000
C        2.993922000     -1.681420000      0.278861000
C        1.109137000      4.947658000     -1.325619000
C       -0.562172000      3.287256000     -0.918161000
C        1.579353000     -1.636279000     -0.009519000
C       -2.560465000     -3.642166000     -1.972458000
C       -2.116340000     -4.524339000     -0.962786000
C        3.546005000     -0.433933000     -0.104781000
C       -0.252868000      4.614918000     -1.143227000
C       -1.933843000     -2.409592000     -2.061724000
H        6.787647000     -1.020964000      0.697745000
H        5.340261000      0.774342000     -0.244807000
H        3.380096000     -3.647310000      1.101512000
H        5.819433000     -3.205319000      1.368321000
H        3.119531000      4.171870000     -1.387250000
H        1.403240000      5.977336000     -1.509293000
H       -1.034034000      5.366380000     -1.171643000
H       -1.589273000      2.962582000     -0.771975000
H       -2.256964000     -1.663491000     -2.784486000
H       -3.381160000     -3.896049000     -2.634163000
H       -2.604915000     -5.484495000     -0.819829000
H       -0.655008000     -4.836308000      0.593391000
N       -1.422948000      0.385300000      0.519066000
Si      -3.164293000      0.264074000      0.391945000
Si      -0.777291000      0.842491000      2.080361000
C       -3.789926000     -1.444144000      0.905775000
H       -4.887067000     -1.482566000      0.893427000
H       -3.416245000     -2.222784000      0.234999000
H       -3.451193000     -1.690033000      1.917631000
C       -3.808660000      0.628508000     -1.352013000
H       -4.905843000      0.582745000     -1.316930000
H       -3.529267000      1.636759000     -1.679918000
H       -3.471174000     -0.074340000     -2.115820000
C       -4.104213000      1.529503000      1.452126000
H       -5.177472000      1.320642000      1.348517000
H       -3.867227000      1.505119000      2.518881000
H       -3.934937000      2.551214000      1.092394000
C       -1.611854000     -0.165199000      3.458118000
H       -2.696169000     -0.043150000      3.528211000
H       -1.402694000     -1.232205000      3.310677000
H       -1.183887000      0.125575000      4.426630000
C        1.057223000      0.547460000      2.383664000
H        1.342667000     -0.503917000      2.299841000
H        1.706058000      1.138146000      1.733873000
H        1.255719000      0.861256000      3.417801000
C       -1.002896000      2.688729000      2.462192000
H       -0.824585000      2.869141000      3.530830000
H       -0.278435000      3.287633000      1.899355000
H       -2.002896000      3.059391000      2.222703000
63
1H_kappa2; E(dz) = -3915.65117566 a.u.; G(dz) = -3915.218382 a.u.; E(tz) = -3917.92939316 a.u.
Ge      -0.938812000     -0.210539000     -1.305789000
N        0.288335000      1.107407000     -0.522406000
N       -2.432905000      1.249954000     -0.826171000
N        1.932400000     -0.474210000     -0.635685000
N        3.878015000     -0.806166000      0.671835000
N       -1.003151000      3.125799000     -0.297190000
C        0.106844000      2.440411000     -0.305974000
C        4.086012000      3.594074000      0.481287000
C        3.130121000      4.617544000      0.527037000
C        3.575393000     -2.038013000     -1.382223000
C        3.165424000     -1.075277000     -0.437723000
C        1.779085000      4.342991000      0.284654000
C       -2.242004000      2.552438000     -0.477237000
C       -3.362115000      3.383916000     -0.259685000
C        3.723519000      2.270294000      0.200831000
C        2.378884000      1.992966000     -0.035430000
C       -4.644520000      2.882018000     -0.398799000
C       -3.686671000      0.767824000     -0.959500000
C        1.631615000      0.754144000     -0.389570000
C        5.537034000     -2.406923000     -0.043607000
C        4.784668000     -2.692614000     -1.188805000
C        1.426267000      3.029814000     -0.000173000
C       -4.816864000      1.537474000     -0.756315000
C        5.031082000     -1.467661000      0.854063000
H        3.441135000      5.632749000      0.753640000
H        1.028258000      5.125801000      0.312509000
H        4.467853000      1.486159000      0.188492000
H        5.128974000      3.828207000      0.671699000
H       -3.179464000      4.414184000      0.022215000
H       -5.503530000      3.523271000     -0.228254000
H       -5.800639000      1.097903000     -0.872249000
H       -3.760650000     -0.282685000     -1.224284000
H        5.572610000     -1.231844000      1.767795000
H        6.479284000     -2.905988000      0.156069000
H        5.131268000     -3.426588000     -1.910272000
H        2.944368000     -2.240079000     -2.240665000
N       -1.290608000     -1.334770000      0.174028000
Si      -1.466690000     -3.036541000     -0.258961000
Si      -1.480714000     -0.889866000      1.866683000
C        0.121762000     -3.991154000      0.094801000
H        0.392351000     -3.976326000      1.154723000
H        0.031834000     -5.038047000     -0.222256000
H        0.948109000     -3.535935000     -0.464511000
C       -1.818690000     -3.259481000     -2.104346000
H       -2.008687000     -4.326704000     -2.281452000
H       -2.703941000     -2.703735000     -2.434799000
H       -0.978324000     -2.960339000     -2.738945000
C       -2.925080000     -3.850206000      0.628091000
H       -2.950856000     -4.914982000      0.361806000
H       -2.886615000     -3.784203000      1.718457000
H       -3.871789000     -3.405406000      0.298054000
C       -0.726719000     -2.193864000      3.012930000
H       -1.148804000     -3.197558000      2.916804000
H        0.354700000     -2.262389000      2.845423000
H       -0.880069000     -1.871076000      4.051030000
C       -0.625608000      0.708818000      2.378239000
H        0.452879000      0.684392000      2.198644000
H       -1.038415000      1.601639000      1.904067000
H       -0.776100000      0.820874000      3.460550000
C       -3.313299000     -0.673824000      2.284425000
H       -3.463373000     -0.641600000      3.371178000
H       -3.702116000      0.261513000      1.866276000
H       -3.916071000     -1.494610000      1.882688000
63
1H_kappa2_anion (reduced form); E(dz) = -3915.75509353 a.u.; G(dz) = -3915.325556 a.u.; E(tz) = -3918.03350360 a.u.
Ge      -0.899798000     -0.221480000     -1.302881000
N        0.243194000      1.160186000     -0.553917000
N       -2.482294000      1.076448000     -0.848785000
N        1.976465000     -0.327982000     -0.783265000
N        3.997218000     -0.494462000      0.469326000
N       -1.245305000      3.065452000     -0.266934000
C       -0.042270000      2.479546000     -0.302733000
C        3.842424000      3.874087000      0.481017000
C        2.804022000      4.832590000      0.575760000
C        3.492151000     -2.086403000     -1.280183000
C        3.167675000     -0.925253000     -0.518820000
C        1.482765000      4.468202000      0.343537000
C       -2.397360000      2.404432000     -0.474248000
C       -3.617151000      3.126728000     -0.281983000
C        3.573948000      2.545028000      0.168044000
C        2.242540000      2.152460000     -0.058214000
C       -4.839009000      2.524885000     -0.461875000
C       -3.698323000      0.501684000     -1.023814000
C        1.603893000      0.900392000     -0.438948000
C        5.531161000     -2.302226000     -0.020205000
C        4.672637000     -2.762431000     -1.035020000
C        1.201284000      3.133916000      0.013040000
C       -4.891382000      1.162353000     -0.846194000
C        5.131675000     -1.174167000      0.693082000
H        3.045922000      5.860532000      0.831499000
H        0.679431000      5.196461000      0.406634000
H        4.370203000      1.813720000      0.122433000
H        4.868422000      4.181498000      0.664371000
H       -3.532683000      4.165324000      0.018949000
H       -5.754311000      3.088690000     -0.306192000
H       -5.831372000      0.643892000     -0.995444000
H       -3.677345000     -0.547172000     -1.307901000
H        5.757674000     -0.790247000      1.498401000
H        6.464778000     -2.804026000      0.211678000
H        4.928761000     -3.643294000     -1.618168000
H        2.797027000     -2.412183000     -2.046722000
N       -1.158514000     -1.378521000      0.200052000
Si      -1.185490000     -3.087417000     -0.194506000
Si      -1.416767000     -0.905562000      1.868631000
C        0.438369000     -3.938004000      0.262360000
H        0.641174000     -3.910752000      1.337020000
H        0.437945000     -4.987464000     -0.060381000
H        1.266978000     -3.427327000     -0.241463000
C       -1.427264000     -3.395020000     -2.046598000
H       -1.514744000     -4.479397000     -2.200191000
H       -2.337822000     -2.925744000     -2.436332000
H       -0.584263000     -3.037730000     -2.646804000
C       -2.620630000     -3.994619000      0.648356000
H       -2.564770000     -5.063061000      0.400886000
H       -2.625271000     -3.908685000      1.738617000
H       -3.583353000     -3.620080000      0.279042000
C       -0.618741000     -2.132573000      3.075033000
H       -0.980957000     -3.161224000      2.995287000
H        0.469134000     -2.142953000      2.938833000
H       -0.820250000     -1.791673000      4.099271000
C       -0.676205000      0.753808000      2.361972000
H        0.398425000      0.804324000      2.164004000
H       -1.154613000      1.606767000      1.876933000
H       -0.822370000      0.868481000      3.444844000
C       -3.268346000     -0.806866000      2.258431000
H       -3.437592000     -0.745165000      3.341435000
H       -3.718746000      0.079208000      1.797650000
H       -3.802783000     -1.684809000      1.880129000
37
2H; E(dz) = -3502.442339 a.u.; G(dz) = -3502.222303 a.u.; E(tz) = -3504.643601 a.u. 
Ge      -0.000057000     -1.462929000     -0.300669000
Cl       0.000676000     -1.846910000      2.040693000
N        0.000013000      0.513216000     -0.175850000
N        2.247528000     -1.283867000     -0.279522000
N       -2.410410000      1.076832000     -0.096587000
N       -2.247499000     -1.284117000     -0.279432000
N        2.410314000      1.077147000     -0.096647000
C        1.140985000      1.338208000     -0.109155000
C       -0.703087000      5.121204000      0.121816000
C        0.702513000      5.121300000      0.121804000
C       -4.397637000     -0.247124000     -0.164923000
C       -2.990890000     -0.167774000     -0.174728000
C        1.423583000      3.925224000      0.047015000
C        2.990878000     -0.167489000     -0.175015000
C        4.397581000     -0.246741000     -0.165054000
C       -1.423995000      3.925028000      0.047032000
C       -0.696037000      2.740545000     -0.026741000
C        5.009693000     -1.487832000     -0.273087000
C        2.838310000     -2.480982000     -0.391865000
C       -1.141095000      1.338061000     -0.109113000
C       -4.216380000     -2.636567000     -0.395381000
C       -5.009720000     -1.488189000     -0.272962000
C        0.695773000      2.740649000     -0.026761000
C        4.216430000     -2.636236000     -0.395555000
C       -2.838288000     -2.481257000     -0.391837000
H        1.234924000      6.065610000      0.181876000
H        2.508265000      3.914957000      0.049510000
H       -2.508675000      3.914594000      0.049565000
H       -1.235622000      6.065442000      0.181874000
H        4.970001000      0.669234000     -0.074753000
H        6.092494000     -1.563950000     -0.268063000
H        4.655377000     -3.622753000     -0.491395000
H        2.168665000     -3.333883000     -0.480997000
H       -2.168587000     -3.334087000     -0.481034000
H       -4.655264000     -3.623136000     -0.491078000
H       -6.092512000     -1.564348000     -0.267891000
H       -4.970060000      0.668867000     -0.074658000
37
2H_anion (reduced form); E(dz) = -3502.550339 a.u.; G(dz) = -3502.33425 a.u.; E(tz) = -3504.750955 a.u. 
Ge      -0.065769000     -1.387882000     -0.181777000
Cl      -0.082325000     -1.781018000      2.195979000
N        0.048472000      0.566531000     -0.079499000
N        2.159339000     -1.369745000     -0.182559000
N       -2.363608000      1.248320000     -0.007732000
N       -2.273627000     -1.111270000     -0.170481000
N        2.523865000      0.963304000     -0.020886000
C        1.241485000      1.322841000     -0.033451000
C       -0.391768000      5.192600000      0.142206000
C        1.024659000      5.109993000      0.138397000
C       -4.400889000     -0.001550000     -0.063389000
C       -2.974858000      0.051129000     -0.072907000
C        1.668493000      3.879451000      0.081073000
C        2.991463000     -0.296760000     -0.089194000
C        4.401762000     -0.514841000     -0.087788000
C       -1.174558000      4.045239000      0.088734000
C       -0.528182000      2.799525000      0.031128000
C        4.903703000     -1.794537000     -0.192278000
C        2.659476000     -2.611927000     -0.291913000
C       -1.048238000      1.456383000     -0.027233000
C       -4.291796000     -2.402288000     -0.283072000
C       -5.048776000     -1.214206000     -0.164585000
C        0.881417000      2.717307000      0.027298000
C        4.013105000     -2.886568000     -0.306052000
C       -2.915356000     -2.286853000     -0.276658000
H        1.610263000      6.024129000      0.181981000
H        2.751816000      3.808691000      0.080698000
H       -2.258750000      4.100866000      0.094248000
H       -0.866906000      6.168592000      0.188656000
H        5.052843000      0.348997000     -0.004800000
H        5.977448000     -1.960119000     -0.193203000
H        4.369583000     -3.906195000     -0.399311000
H        1.918859000     -3.406744000     -0.373197000
H       -2.272618000     -3.162344000     -0.361812000
H       -4.764865000     -3.373526000     -0.374276000
H       -6.134473000     -1.253851000     -0.159221000
H       -4.946677000      0.932059000      0.023200000
36
BPIGe+; E(dz) = -3042.013454 a.u.; G(dz) = -3041.789369 a.u.; E(tz) = -3044.189428 a.u. 
Ge      -0.000129000     -1.564124000     -0.000460000
N       -0.000033000      0.341245000     -0.000425000
N        2.180248000     -1.437922000      0.000123000
N       -2.413757000      0.914779000     -0.000141000
N       -2.180172000     -1.437876000      0.000048000
N        2.413764000      0.914711000      0.000324000
C        1.153015000      1.188466000     -0.000215000
C       -0.703088000      4.965474000     -0.000049000
C        0.703149000      4.965462000      0.000358000
C       -4.366965000     -0.466637000      0.000877000
C       -2.966560000     -0.340941000      0.000435000
C        1.424796000      3.768845000      0.000285000
C        2.966615000     -0.340976000      0.000601000
C        4.367022000     -0.466652000      0.000688000
C       -1.424747000      3.768864000     -0.000475000
C       -0.696487000      2.581271000     -0.000598000
C        4.932363000     -1.734571000      0.000447000
C        2.729522000     -2.665398000     -0.000268000
C       -1.152961000      1.188462000     -0.000577000
C       -4.099185000     -2.862134000      0.000165000
C       -4.932294000     -1.734538000      0.000820000
C        0.696542000      2.581262000     -0.000233000
C        4.099283000     -2.862176000     -0.000029000
C       -2.729455000     -2.665366000     -0.000161000
H        1.235265000      5.911429000      0.000754000
H        2.509271000      3.759696000      0.000575000
H       -2.509221000      3.759730000     -0.000766000
H       -1.235196000      5.911443000      0.000017000
H        4.970926000      0.433027000      0.000880000
H        6.011309000     -1.849192000      0.000623000
H        4.506225000     -3.866586000     -0.000321000
H        2.033203000     -3.500877000     -0.000663000
H       -2.033158000     -3.500852000     -0.000565000
H       -4.506137000     -3.866539000     -0.000105000
H       -6.011237000     -1.849187000      0.001169000
H       -4.970876000      0.433033000      0.001181000
36
BPIGe (neutral, reduced form); E(dz) = -3042.145845 a.u.; G(dz) = -3041.925995 a.u.; E(tz) = -3044.321334 a.u.
Ge      -0.000608000     -1.533228000     -0.001024000
N        0.000075000      0.363619000     -0.000192000
N        2.156757000     -1.428911000     -0.000181000
N       -2.449271000      0.912215000      0.000055000
N       -2.156756000     -1.428407000     -0.000068000
N        2.449410000      0.911679000      0.000263000
C        1.156896000      1.206744000     -0.000020000
C       -0.708945000      4.967327000     -0.000079000
C        0.710406000      4.967040000     -0.000113000
C       -4.378345000     -0.503197000      0.001077000
C       -2.964545000     -0.327285000      0.000349000
C        1.425633000      3.777550000     -0.000149000
C        2.964620000     -0.327912000      0.000385000
C        4.378387000     -0.503967000      0.001273000
C       -1.424651000      3.778152000     -0.000063000
C       -0.705341000      2.570058000     -0.000116000
C        4.913031000     -1.773329000      0.001136000
C        2.694769000     -2.668712000     -0.000334000
C       -1.156847000      1.207257000     -0.000122000
C       -4.052085000     -2.896400000      0.000440000
C       -4.913139000     -1.772430000      0.001111000
C        0.705862000      2.569794000     -0.000155000
C        4.051909000     -2.897153000      0.000236000
C       -2.694991000     -2.668209000     -0.000126000
H        1.240748000      5.914808000     -0.000095000
H        2.510841000      3.770322000     -0.000124000
H       -2.509863000      3.771383000      0.000065000
H       -1.238917000      5.915303000     -0.000089000
H        5.003771000      0.381916000      0.001984000
H        5.990146000     -1.910649000      0.001745000
H        4.440453000     -3.908950000     -0.000033000
H        1.979905000     -3.489758000     -0.000993000
H       -1.980287000     -3.489387000     -0.000678000
H       -4.440799000     -3.908126000      0.000303000
H       -5.990258000     -1.909690000      0.001669000
H       -5.003549000      0.382804000      0.001501000
139
5-H; E(dz) = -8446.75431203 a.u. 
Ge       3.771601000     -0.701874000      0.965399000
Ge       0.525080000     -2.812651000      0.036505000
K        0.740830000      2.877606000     -1.246596000
K       -3.703265000     -0.412801000      1.182242000
N        2.962993000     -0.188543000     -0.773899000
N        4.132971000      1.300964000      1.271751000
N        3.114108000     -1.383285000      3.793047000
N        2.078278000     -2.405938000     -1.172030000
N        0.132653000     -0.883077000      0.353135000
N        1.982209000     -0.682070000      1.896557000
N        3.503978000      2.214359000     -0.879072000
N        2.217871000     -4.703983000     -1.394664000
N       -0.922537000     -2.726230000     -1.448419000
O        0.777795000      5.534807000     -0.856706000
N       -1.882653000     -0.543254000     -1.026972000
O       -1.193804000      3.222102000     -3.122911000
C        3.118167000      1.023524000     -1.424514000
C        1.925337000     -1.191493000      3.174002000
C        2.643187000      0.851222000     -2.756340000
C        2.167386000     -0.515604000     -2.868039000
C        2.787210000     -3.495795000     -1.623815000
C        2.399009000     -1.122188000     -1.621409000
O       -3.498242000     -3.002006000      1.763231000
C       -0.955725000     -0.162993000     -0.101233000
C       -0.968090000      1.074326000      0.604747000
C        3.940529000      2.352385000      0.368762000
C        1.603640000     -0.965506000     -4.086943000
H        1.227464000     -1.987206000     -4.177919000
C        4.586968000      1.556752000      2.532185000
C        2.562518000      1.719812000     -3.869249000
H        2.943646000      2.742905000     -3.799118000
C        4.859656000      2.816500000      3.006029000
H        5.216650000      2.952854000      4.025851000
C       -1.829186000      2.199384000      0.576427000
H       -2.690050000      2.224559000     -0.098478000
C       -1.555702000      3.281416000      1.399341000
H       -2.212589000      4.153231000      1.385230000
C        3.119400000     -1.908592000      5.026369000
C        4.041263000     -3.387449000     -2.278705000
H        4.479541000     -2.403784000     -2.447549000
C        4.222419000      3.679279000      0.845402000
H        4.066544000      4.494412000      0.136967000
C       -1.843690000     -1.702694000     -1.682015000
C        0.185743000      1.068942000      1.492798000
C        4.664650000      3.912472000      2.121683000
H        4.867351000      4.932951000      2.453923000
C        2.017027000      1.247819000     -5.052346000
H        1.960171000      1.903668000     -5.923697000
C        4.687792000     -4.544766000     -2.680625000
H        5.654914000     -4.477401000     -3.184125000
C        0.702347000     -1.521024000      3.815616000
H       -0.240317000     -1.368745000      3.290162000
C        1.534663000     -0.090759000     -5.156619000
H        1.102084000     -0.426002000     -6.101985000
C       -0.412822000      3.280136000      2.257543000
H       -0.218273000      4.154798000      2.881602000
C        0.825227000     -0.167625000      1.308367000
C        2.874069000     -5.809181000     -1.776478000
C        4.103693000     -5.796359000     -2.428895000
H        4.584428000     -6.726413000     -2.732811000
C       -2.841125000     -1.938190000     -2.688287000
H       -3.551834000     -1.131446000     -2.868347000
C       -0.990555000     -3.880754000     -2.170947000
C        0.448793000      2.198565000      2.309283000
H        1.322795000      2.213133000      2.964668000
C       -2.888917000     -3.107602000     -3.403089000
H       -3.655710000     -3.252558000     -4.167181000
C        1.969359000     -2.250200000      5.734335000
H        2.035362000     -2.660252000      6.742260000
C       -1.931385000     -4.122291000     -3.143190000
H       -1.924771000     -5.064621000     -3.689015000
C        0.735952000     -2.044436000      5.098021000
H       -0.197038000     -2.306280000      5.603162000
C       -0.874815000      3.713422000     -4.450374000
H        0.220149000      3.802380000     -4.513412000
H       -1.316011000      4.715926000     -4.583391000
C       -1.450132000      2.699429000     -5.457556000
H       -2.310097000      3.133709000     -5.987311000
H       -0.706120000      2.398839000     -6.206532000
C       -1.899123000      1.523200000     -4.575101000
H       -2.759149000      0.981463000     -4.992065000
H       -1.076619000      0.809057000     -4.422792000
C       -3.103513000     -3.538654000      3.040636000
H       -3.969565000     -4.036294000      3.517847000
H       -2.785346000     -2.698746000      3.674398000
C       -0.195381000      6.429312000     -1.424644000
H       -0.780409000      5.862298000     -2.161399000
C       -1.997459000     -4.536398000      2.714629000
H       -1.901681000     -5.315540000      3.482467000
H       -1.032677000     -4.015309000      2.629958000
C       -3.515571000     -4.126014000      0.853664000
H       -3.344501000     -3.734137000     -0.157992000
H       -4.513241000     -4.599827000      0.886944000
C        1.240076000      6.169765000      0.354916000
H        2.101835000      6.818820000      0.117626000
H        1.575525000      5.375612000      1.035435000
C       -1.001382000      6.927900000     -0.229300000
H       -1.479571000      7.897231000     -0.423775000
H       -1.786521000      6.199608000      0.017908000
C       -2.220612000      2.216829000     -3.261427000
H       -2.166280000      1.552601000     -2.387606000
H       -3.216100000      2.702090000     -3.293786000
C        0.054663000      6.995435000      0.898320000
H       -0.333760000      6.577213000      1.835949000
H        0.365482000      8.029900000      1.096504000
C       -2.421917000     -5.098067000      1.338303000
H       -1.568235000     -5.120187000      0.647586000
H       -2.820287000     -6.118225000      1.418762000
O       -3.692781000      0.643733000      3.656578000
C       -4.406180000      1.847286000      4.027095000
C       -2.462119000      0.565168000      4.430267000
C       -3.888477000      2.212795000      5.410286000
H       -5.482378000      1.623056000      3.996370000
C       -2.409294000      1.824843000      5.293784000
H       -2.506381000     -0.351378000      5.042302000
H       -4.039380000      3.274241000      5.648154000
H       -1.929817000      1.639823000      6.263840000
O       -5.823011000      0.283722000     -0.334931000
C       -6.888372000     -0.649400000     -0.622358000
C       -5.402652000      0.905866000     -1.583064000
C       -6.640460000     -1.101996000     -2.052691000
H       -7.866117000     -0.141316000     -0.526706000
C       -6.171262000      0.203850000     -2.709972000
H       -5.617326000      1.985425000     -1.534682000
H       -5.843555000     -1.860966000     -2.075487000
H       -7.038531000      0.805174000     -3.019038000
H       -1.847271000      2.615344000      4.775464000
H       -1.607555000      0.493705000      3.740799000
H       -4.392202000      1.605931000      6.178398000
H       -4.185482000      2.647936000      3.296681000
H       -6.838578000     -1.458066000      0.121792000
H       -4.314109000      0.762937000     -1.671458000
H       -7.537966000     -1.522006000     -2.525993000
H       -5.540469000      0.036043000     -3.593453000
H        4.702878000      0.672619000      3.166450000
H        4.107946000     -2.051390000      5.476006000
H        2.372980000     -6.758161000     -1.556658000
H       -0.218862000     -4.616962000     -1.927790000
H        0.319774000      7.264136000     -1.937744000

