39
1 exo scf done: -1473.210296
 C     1.936174     1.508494    -3.155090
 C    -0.328824     2.027534    -2.142491
 C     1.123572     1.636355    -1.861673
 C    -2.821350    -3.250165    -1.430721
 C    -0.965425    -1.595197    -1.004010
 C    -2.184287    -2.151344    -0.625033
 C     2.626489    -1.570935     0.767215
 C    -0.370863    -0.563521    -0.270484
 C     3.931849     0.211111    -0.503271
 C     2.627384    -0.142786     0.216023
 C    -2.805142    -1.653900     0.519951
 C    -1.014658    -0.083952     0.871995
 C    -2.228092    -0.633459     1.260568
 H     1.950087     2.479488    -3.655303
 H     1.480816     0.785664    -3.837585
 H    -0.334554     2.967332    -2.699500
 H    -0.835500     1.273547    -2.751663
 H     2.971346     1.210884    -2.979031
 H    -2.167539    -3.583732    -2.237741
 H    -0.887353     2.172461    -1.218073
 H     1.456572    -0.904415    -1.911801
 H    -0.476811    -1.976431    -1.894393
 H    -3.760252    -2.906623    -1.873129
 H     1.573498     2.378492    -1.201320
 H    -3.052399    -4.110324    -0.797822
 H     2.745203    -2.313217    -0.027890
 H     4.109948    -0.433854    -1.368805
 H     1.711463    -1.787096     1.321746
 H     3.952417     1.253399    -0.827891
 H     3.467475    -1.679033     1.455769
 H     4.760216     0.067006     0.193908
 H    -3.756304    -2.069003     0.836365
 H     2.454878     0.562047     1.028173
 H    -2.722965    -0.248592     2.144094
 O     0.559141     1.943879     0.925110
 O    -1.386728     1.974071     2.451816
 O     0.525309     0.478934     2.902419
 P     1.204071     0.059378    -0.918002
 S    -0.275482     1.195503     1.896781

   39
1 endo scf done: -1473.207867
 C     3.846759    -0.362056    -0.304366
 C     2.167383    -2.163684     0.331205
 C     2.546019    -1.080504    -0.680987
 C    -3.224083    -2.647570    -1.214001
 C    -1.169382    -1.219260    -0.923908
 C    -2.377449    -1.694168    -0.416058
 C    -0.144662     1.516662    -2.914544
 C    -0.360137    -0.356709    -0.184995
 C     2.293028     0.932660    -3.330591
 C     0.966172     0.482964    -2.705811
 C    -2.761479    -1.277725     0.856340
 C    -0.760009     0.038621     1.095941
 C    -1.963233    -0.422894     1.605728
 H     4.655376    -1.094832    -0.257709
 H     3.743534     0.109576     0.674409
 H     2.993097    -2.875940     0.398887
 H     1.999673    -1.725462     1.315997
 H     4.127242     0.401180    -1.034081
 H    -3.096501    -2.489782    -2.286475
 H     1.272109    -2.711355     0.030788
 H     1.583364     1.384259    -0.364249
 H    -0.867179    -1.537289    -1.916453
 H    -4.281562    -2.531944    -0.970597
 H     2.656233    -1.540951    -1.668967
 H    -2.943509    -3.681737    -0.993166
 H     0.112409     2.470169    -2.445433
 H     2.654990     1.857707    -2.873494
 H    -1.101873     1.182572    -2.511119
 H     3.073540     0.173522    -3.249045
 H    -0.269367     1.692002    -3.985255
 H     2.131680     1.127427    -4.392762
 H    -3.700329    -1.627218     1.272597
 H     0.673623    -0.471474    -3.154880
 H    -2.266147    -0.111618     2.597692
 O    -0.310320     1.127561     3.440704
 O     1.608957     0.576668     1.978052
 O     0.144955     2.466245     1.412361
 P     1.207642     0.159214    -0.922535
 S     0.251855     1.159020     2.087042
 
  53
 2 exo scf done: -1706.683603
 C     1.137976    -2.435182    -0.982015
 C     1.594323    -1.197045    -0.193844
 C     3.069533    -0.856633    -0.457372
 C     3.952457    -2.067486    -0.143310
 C     3.511431    -3.304753    -0.924643
 C     2.040938    -3.627168    -0.660419
 P     0.520541     0.215976    -0.615079
 C     1.000847     1.843799     0.075132
 C    -0.228803     2.730928     0.323058
 C     0.203322     4.074429     0.913157
 C     1.225884     4.781289     0.023377
 C     2.433290     3.884780    -0.250714
 C     2.007920     2.543944    -0.853887
 C    -1.252176    -0.164278    -0.587106
 C    -1.960868    -0.596291     0.536591
 C    -3.321243    -0.848608     0.435859
 C    -3.980806    -0.670796    -0.771437
 C    -3.298298    -0.238329    -1.907124
 C    -1.931577     0.006573    -1.796771
 S    -1.138849    -0.898478     2.108624
 O    -2.126223    -0.604603     3.152274
 C    -4.022483    -0.022088    -3.207648
 O    -0.707236    -2.305229     2.061355
 O    -0.001055     0.051596     2.069551
 H    -4.705900    -0.848141    -3.415374
 H    -4.617652     0.894578    -3.164636
 H    -3.325947     0.067973    -4.042521
 H    -5.045532    -0.870845    -0.830321
 H    -1.391658     0.340340    -2.676680
 H    -0.677732     4.705287     1.058545
 H    -3.863060    -1.177739     1.314361
 H    -0.755629     2.900754    -0.624583
 H    -0.919486     2.225623     0.999564
 H     0.752218     5.048553    -0.929752
 H     0.721964     0.369042    -1.998669
 H     0.637981     3.902264     1.905193
 H     1.549461     5.716045     0.489532
 H     1.539586     2.719046    -1.830284
 H     1.180784    -2.226744    -2.059066
 H     1.470481     1.616340     1.035233
 H     3.205244    -0.571828    -1.508769
 H     3.132900     4.380754    -0.929030
 H     0.101824    -2.675036    -0.731461
 H     2.973561     3.701209     0.685856
 H     3.380789    -0.007133     0.156540
 H     2.886551     1.917775    -1.027388
 H     3.656681    -3.126453    -1.997785
 H     1.448711    -1.376533     0.872536
 H     1.724995    -4.490082    -1.252763
 H     4.993823    -1.821916    -0.368356
 H     1.907402    -3.896946     0.393634
 H     3.898628    -2.277039     0.931540
 H     4.138585    -4.159765    -0.657640

   53
2 endo scf done: -1706.681165
 S     2.276853    -0.226989    -1.873550
 P    -0.553940     0.228462    -0.204577
 O     1.375277    -0.810735    -2.884436
 O     1.919239     1.169405    -1.536077
 O     3.703511    -0.434706    -2.142542
 C     1.138841    -3.317785     3.286580
 C     1.399873    -2.563550     2.011647
 C     2.589126    -2.741407     1.305984
 C     0.469031    -1.659626     1.506797
 C     2.846984    -2.033702     0.140591
 C    -2.332644    -1.856257    -0.635257
 C    -3.729919    -2.441913    -0.422219
 C     0.711899    -0.945352     0.332366
 C     1.916965    -1.129058    -0.350560
 C    -4.820618    -1.473965    -0.879571
 C    -2.203737    -0.496821     0.071542
 C    -4.684511    -0.121339    -0.181555
 C    -3.295176     0.484327    -0.394577
 C     0.876283     2.004265     1.447609
 C    -0.427697     1.845404     0.650770
 C    -0.622039     2.990413    -0.359283
 C     0.904600     3.366723     2.143084
 C     0.715714     4.511516     1.147628
 C    -0.579945     4.342179     0.354453
 H     1.795883    -2.960143     4.084219
 H     1.334182    -4.384278     3.153930
 H     0.106678    -3.196094     3.618556
 H     3.329187    -3.443751     1.675200
 H    -0.460724    -1.517824     2.048016
 H    -3.808521    -3.389684    -0.960984
 H     3.777783    -2.171431    -0.395295
 H    -2.155119    -1.720686    -1.709120
 H    -1.573389    -2.552086    -0.270759
 H    -4.744852    -1.330099    -1.964421
 H    -0.440463     0.409163    -1.585659
 H    -3.866066    -2.668789     0.642418
 H    -5.808522    -1.899652    -0.684154
 H    -3.155063     0.702301    -1.460518
 H     1.720866     1.917446     0.758341
 H    -2.303248    -0.637100     1.154873
 H     0.181801     2.934235    -1.099617
 H    -5.440699     0.577494    -0.548495
 H     0.969921     1.204303     2.186862
 H    -4.859877    -0.244712     0.894172
 H    -1.569673     2.876879    -0.894348
 H    -3.220727     1.433323     0.143093
 H     1.564081     4.529032     0.452850
 H    -1.268834     1.843292     1.356557
 H     1.852772     3.477017     2.676201
 H    -0.685001     5.142042    -0.383467
 H     0.108977     3.406710     2.898075
 H    -1.437603     4.421134     1.034452
 H     0.713300     5.470825     1.672766

  47
 3 exo PCypG scf done: -1628.038136
 C     0.009339    -3.068442    -3.315151
 C    -3.292707    -0.056513     2.880766
 C    -3.001431     1.418861     3.214536
 C     0.469160    -2.557383    -1.977272
 C    -2.131850    -0.531558     1.969163
 C    -0.019802    -1.362178    -1.456376
 C    -1.198034     0.693052     1.852355
 C     1.410118    -3.261553    -1.228338
 C    -2.114321     1.908263     2.065879
 C     0.415319    -0.864820    -0.223615
 C     1.850009    -2.785216    -0.002342
 C     0.734558     2.174856    -0.020210
 C     1.360907    -1.590222     0.505790
 C    -0.087736     3.472953    -0.272202
 C     0.532015     4.103429    -1.538052
 C     1.640872     1.998081    -1.255142
 C     1.906200     3.442718    -1.678697
 H    -0.827235    -2.483793    -3.700429
 H     0.822780    -3.017649    -4.044149
 H    -3.367688    -0.664602     3.783346
 H    -2.443826     1.492534     4.152824
 H    -0.303683    -4.112704    -3.245180
 H    -1.583709    -1.382012     2.373915
 H    -0.438516     0.662796     2.633667
 H    -0.755131    -0.809966    -2.032123
 H    -3.909084     2.015277     3.322027
 H    -4.243578    -0.146001     2.350775
 H     1.807825    -4.196190    -1.609732
 H    -1.563953     2.820321     2.302233
 H    -2.520904    -0.825813     0.989173
 H     1.352767     2.274153     0.869397
 H     0.007315     4.131383     0.592464
 H    -2.725263     2.096618     1.175194
 H     2.588336    -3.336018     0.567634
 H     0.584711     5.191136    -1.469606
 H     2.623761     3.903395    -0.991848
 H    -1.155658     3.287191    -0.411412
 H     2.539097     1.426281    -1.018882
 H    -1.334226     0.845101    -0.681403
 H    -0.079245     3.858314    -2.411807
 H     1.113583     1.475533    -2.062290
 H     2.313360     3.515835    -2.688722
 O     1.850288     0.425091     2.032028
 O     3.292370    -1.569488     2.275444
 O     0.961964    -1.613180     3.086083
 P    -0.310978     0.720875     0.274538
 S     1.928153    -1.051540     2.127267

   47
3 endo scf done: -1628.036600
 C    -1.472451     3.899612     0.819868
 C    -2.597007     3.414944    -0.095372
 C    -2.863400     1.972681     0.365067
 C    -1.509738     1.485889     0.968879
 C    -0.537325     2.690975     0.884787
 P    -0.845888     0.035787     0.108275
 C     0.894834    -0.183327     0.541893
 C     1.164905    -0.454605     1.881346
 C     2.470874    -0.639837     2.336272
 C     3.503789    -0.543827     1.409116
 C     3.248178    -0.271114     0.069641
 C     1.948991    -0.087763    -0.373680
 C     2.734225    -0.944137     3.785658
 S     1.650894     0.271055    -2.119638
 O     0.935285     1.564634    -2.106313
 C    -1.733064    -1.492481     0.495571
 C    -1.109705    -2.719919    -0.232173
 C    -2.316909    -3.536517    -0.747110
 C    -3.537714    -2.971308    -0.012921
 C    -3.221683    -1.478597     0.098531
 O     0.794754    -0.842320    -2.579750
 O     2.971977     0.319283    -2.754882
 H     2.354752    -1.936241     4.045606
 H     3.802302    -0.922550     4.005427
 H    -2.185436    -4.607140    -0.583651
 H    -3.618282    -3.405672     0.989136
 H     2.235231    -0.220225     4.434323
 H    -0.498540    -3.287861     0.470583
 H    -1.655972    -1.623923     1.579166
 H     0.352621    -0.522930     2.599666
 H    -4.476359    -3.161156    -0.536353
 H    -2.434256    -3.381431    -1.822967
 H     4.529236    -0.682060     1.734706
 H    -3.842440    -0.945773     0.820496
 H    -0.457919    -2.419392    -1.056243
 H    -1.648694     1.184450     2.010378
 H    -3.627779     1.945094     1.143828
 H    -3.358447    -1.007359    -0.880939
 H     4.059517    -0.196187    -0.643417
 H    -3.495349     4.032533    -0.045790
 H    -1.867142     4.127943     1.815838
 H    -3.224616     1.348870    -0.455208
 H     0.152909     2.708721     1.729038
 H    -0.957600     0.260313    -1.265300
 H    -2.247785     3.416096    -1.132486
 H     0.057485     2.640446    -0.033032
 H    -0.968600     4.791856     0.444442
   
49
4 exo scf done: -1928.419850
 S     2.486612    -2.206048    -1.236004
 P    -0.315121    -0.428812    -0.409237
 O     3.577463    -2.461580    -2.186641
 O     0.502661    -0.628270     2.284759
 O     1.137602    -2.430503    -1.798583
 O     2.689267    -2.826540     0.082246
 O    -3.138490    -0.590569    -0.657678
 C     1.087285    -0.496791     3.573703
 C     3.706851     0.252495    -1.037868
 C     2.500101    -0.427818    -0.942246
 C     3.768325     1.616300    -0.796473
 C    -0.043532    -1.809449     1.931562
 C    -0.182270    -2.910585     2.772745
 C     1.345282     0.273904    -0.594253
 C     2.626340     2.338785    -0.452111
 C     2.694343     3.822171    -0.211954
 C     1.422883     1.648161    -0.349254
 C    -0.492460    -1.891578     0.607810
 C    -0.773761    -4.067851     2.281053
 C    -4.547961    -0.703051    -0.506114
 C    -1.211084    -0.504621    -1.961730
 C    -2.613261    -0.555329    -1.898188
 C    -1.080471    -3.055783     0.128839
 C    -1.228365    -4.148556     0.968670
 C    -0.566146    -0.436394    -3.193363
 C    -3.355779    -0.561027    -3.076911
 C    -1.307342    -0.432110    -4.365469
 C    -2.694230    -0.500271    -4.297722
 H     1.503158     0.507428     3.608526
 H     0.333504    -0.609202     4.357840
 H     1.885830    -1.229955     3.711831
 H     4.597755    -0.297289    -1.315931
 H     0.167383    -2.875790     3.795672
 H     4.721016     2.129006    -0.878840
 H    -0.956472     0.584328     0.314297
 H     2.829660     4.356339    -1.156694
 H     1.781429     4.192678     0.256648
 H    -4.727597    -0.736852     0.565687
 H     0.530044     2.198795    -0.070622
 H    -0.876568    -4.922856     2.939640
 H    -5.057098     0.163219    -0.936824
 H     3.539874     4.074065     0.431946
 H    -4.915100    -1.622809    -0.968887
 H     0.514761    -0.404289    -3.229644
 H    -1.404091    -3.106594    -0.903370
 H    -1.682015    -5.059806     0.599937
 H    -4.435995    -0.608210    -3.051313
 H    -0.805474    -0.383686    -5.323449
 H    -3.279222    -0.504848    -5.210366

   49
4 endo scf done: -1928.423074
 S     2.267857    -2.113755    -1.366090
 P    -0.386677    -0.270013    -0.261276
 O     2.935221    -2.321131    -2.657946
 O    -1.408810     1.546215    -2.189865
 O     0.816430    -2.400976    -1.390326
 O     2.967689    -2.730851    -0.229551
 O    -2.486403    -2.027458     0.501694
 C    -1.765932     2.301396    -3.341391
 C     3.570879     0.286958    -1.260993
 C     2.345736    -0.337131    -1.056977
 C     3.735829     1.632559    -0.978245
 C    -1.922442     1.891280    -0.993783
 C    -2.798861     2.951004    -0.775966
 C     1.268454     0.411059    -0.573747
 C     2.679390     2.395038    -0.480371
 C     2.856087     3.859015    -0.183664
 C     1.454020     1.767246    -0.286142
 C    -1.502384     1.100294     0.088346
 C    -3.239058     3.214278     0.516869
 C    -3.668861    -2.798874     0.671128
 C    -0.370907    -1.339228     1.175417
 C    -1.501211    -2.135569     1.414216
 C    -1.954211     1.380301     1.374595
 C    -2.823728     2.440331     1.593722
 C     0.705428    -1.358661     2.054907
 C    -1.538563    -2.951560     2.540681
 C     0.665031    -2.169252     3.181418
 C    -0.453881    -2.958860     3.412316
 H    -1.236295     1.840945    -4.171584
 H    -2.843297     2.252420    -3.519660
 H    -1.449343     3.342338    -3.235049
 H     4.399372    -0.294244    -1.647995
 H    -3.137195     3.570342    -1.595629
 H     4.701774     2.097531    -1.145386
 H    -0.901975    -0.913546    -1.379235
 H     2.975042     4.425639    -1.111476
 H     1.995911     4.263440     0.351854
 H    -4.307098    -2.550954    -0.173443
 H     0.625823     2.352097     0.096669
 H    -3.919632     4.042335     0.678865
 H    -3.440565    -3.867707     0.657140
 H     3.749953     4.028449     0.421025
 H    -4.174362    -2.534338     1.603819
 H     1.578479    -0.748311     1.855530
 H    -1.625313     0.765882     2.205156
 H    -3.174575     2.657463     2.594627
 H    -2.396031    -3.578800     2.743751
 H     1.504183    -2.190186     3.864829
 H    -0.490504    -3.598978     4.286362

