194
I(As-S) Energy = -8567.057889122
Zr    9.8897512   -0.0577817    0.5359470 
N    10.6213722    1.4314980    1.7886354 
N    10.4917516   -1.9644464    1.2057748 
N    10.7118595    0.3124356   -1.3681958 
C    11.4441715    2.0791399    4.0696952 
H    10.6916838    2.8888163    4.1870412 
H    12.3501826    2.3751068    4.6439283 
H    11.0348265    1.1530021    4.5299969 
C    11.8070104    1.8529439    2.5846604 
C    10.1000566   -2.5757160    2.5281366 
C     9.3745544   -1.5098167    3.3684278 
H    10.0301271   -0.6327284    3.5597745 
H     9.0776443   -1.9344628    4.3521716 
H     8.4420551   -1.1597392    2.8679688 
C    12.3884386    3.1619692    2.0031979 
H    12.6765029    3.0270761    0.9381256 
H    13.2920217    3.4704947    2.5754728 
H    11.6507121    3.9921607    2.0650130 
C    11.3464838   -3.0535663    3.3057022 
H    11.9008597   -3.8374331    2.7462702 
H    11.0402778   -3.4861549    4.2840744 
H    12.0461915   -2.2126360    3.5054915 
C    11.2699109   -2.8138287    0.3534883 
C     9.1447934   -3.7750339    2.3336256 
H     8.2463955   -3.4784231    1.7489721 
H     8.8081015   -4.1527129    3.3252152 
H     9.6471129   -4.6167814    1.8112080 
C    10.6575925   -3.7815325   -0.4770920 
H     9.5595822   -3.8743391   -0.4643732 
C    12.8697399    0.7465440    2.4904631 
H    12.4911250   -0.2107835    2.9081272 
H    13.7795396    1.0384038    3.0598669 
H    13.1642044    0.5759992    1.4325417 
C    11.8456614    1.1804967   -1.4850341 
C     9.0048217   -1.1563068   -2.3628051 
H     8.7035816   -1.7361888   -3.2620519 
H     8.1393124   -0.5253976   -2.0674864 
H     9.1929020   -1.9030375   -1.5589635 
C     8.4619327    2.2167277    2.7466512 
H     8.5867104    1.5035718    3.5765857 
C    12.6794403   -2.7098003    0.3281341 
H    13.1616579   -1.9753510    0.9935612 
C    10.2497970   -0.3094387   -2.6590535 
C    11.4168094   -4.6153015   -1.3212092 
C    12.8190730   -4.4761340   -1.3223516 
H    13.4249583   -5.1276000   -1.9762651 
C    11.7104973    2.5285721   -1.8952400 
H    10.7072544    2.9108596   -2.1389551 
C    13.4669515   -3.5288970   -0.5050864 
C     9.2941191    3.2047213    0.6838858 
H    10.0940703    3.2838932   -0.0671369 
C    11.3623431   -1.2095477   -3.2411258 
H    11.6388700   -2.0143652   -2.5264593 
H    12.2748299   -0.6206061   -3.4784116 
H    11.0122946   -1.6852000   -4.1846983 
C    10.7312397   -5.6090482   -2.2309810 
H     9.8689093   -6.0983695   -1.7276680 
H    11.4296710   -6.4030836   -2.5723907 
H    10.3299754   -5.1065793   -3.1420828 
C     9.8606587    0.7555959   -3.7083344 
H     9.4384360    0.2528200   -4.6069011 
H    10.7345353    1.3557612   -4.0397035 
H     9.0861518    1.4454256   -3.3057972 
C    13.1432115    0.7021156   -1.1985003 
H    13.2550859   -0.3565774   -0.9130901 
C    12.8217576    3.3858274   -1.9961841 
C     7.3003278    3.0061519    2.6730733 
C    14.0976200    2.8764327   -1.6770160 
H    14.9763653    3.5418437   -1.7433012 
C    14.9716385   -3.3801516   -0.5253628 
H    15.2802729   -2.4511409   -1.0602197 
H    15.4609102   -4.2351441   -1.0389977 
H    15.3902763   -3.3125671    0.5032866 
C     7.1597798    3.8937395    1.5861817 
H     6.2485716    4.5139055    1.5184790 
C    14.2762997    1.5378410   -1.2804296 
C     8.1385001    4.0036179    0.5799137 
C    12.6493624    4.8144494   -2.4608701 
H    11.6763016    5.2393667   -2.1287224 
H    12.6697399    4.8813040   -3.5738233 
H    13.4603878    5.4713378   -2.0789135 
C     6.2039153    2.8526827    3.7000881 
H     5.5344137    3.7390197    3.7241802 
H     6.6152262    2.6989389    4.7215576 
H     5.5730936    1.9641056    3.4641574 
C    15.6444357    1.0057050   -0.9193336 
H    15.7505559    0.8855910    0.1842476 
H    16.4536539    1.6868657   -1.2590825 
H    15.8258087    0.0043524   -1.3700493 
C     7.9423298    4.9277325   -0.5992081 
H     8.9140102    5.2544013   -1.0300875 
H     7.3650656    5.8354335   -0.3190346 
H     7.3757061    4.4183219   -1.4134792 
C     9.4759675    2.2962028    1.7570753 
S     7.2502933    0.0017878    0.6107028 
C     6.6727227   -1.4760953    0.0873054 
As    5.9689307   -2.9339030   -0.4268715 
Zr  -10.0653176   -0.6647696    0.0966711 
N   -10.2692631   -1.1461087   -1.9159095 
N   -11.4226431   -1.7711726    1.2706784 
N   -10.4944440    1.3912559    0.2694098 
C   -10.9909444   -2.8172870   -3.6467284 
H    -9.9972398   -2.8402477   -4.1443083 
H   -11.7608960   -3.0238201   -4.4230941 
H   -11.0280058   -3.6418029   -2.9011611 
C   -11.2623438   -1.4484078   -2.9827670 
C   -11.4345579   -3.2748275    1.3952433 
C   -10.4367347   -3.8626717    0.3817558 
H   -10.7133900   -3.5920976   -0.6601735 
H   -10.4263344   -4.9721768    0.4544661 
H    -9.3978395   -3.5115194    0.5811213 
C   -11.2138534   -0.3460937   -4.0653707 
H   -11.4288233    0.6509074   -3.6234709 
H   -11.9678333   -0.5493410   -4.8587340 
H   -10.2142024   -0.3057808   -4.5517654 
C   -12.8389412   -3.8424805    1.0925834 
H   -13.5966878   -3.4621125    1.8107342 
H   -12.8238528   -4.9524049    1.1703874 
H   -13.1707963   -3.5743929    0.0656609 
C   -12.3786773   -1.0892590    2.0921234 
C   -11.0108501   -3.7240896    2.8121034 
H   -10.0132746   -3.3113962    3.0793339 
H   -10.9530057   -4.8350581    2.8531671 
H   -11.7459053   -3.4012885    3.5798341 
C   -12.1025610   -0.7923525    3.4475206 
H   -11.1296832   -1.0921631    3.8688717 
C   -12.6611487   -1.4684959   -2.3459143 
H   -12.7366201   -2.2581557   -1.5681690 
H   -13.4337466   -1.6679591   -3.1207371 
H   -12.8896190   -0.4885487   -1.8743756 
C   -11.1976632    2.0464107   -0.7932847 
C    -9.3867116    1.4227990    2.4684461 
H    -9.2377931    1.9889461    3.4134251 
H    -8.3816228    1.1518137    2.0799998 
H    -9.9247984    0.4888400    2.7459029 
C    -8.0861886   -2.2910306   -2.2765175 
H    -8.5708973   -3.2563602   -2.0620999 
C   -13.6334436   -0.7039443    1.5674476 
H   -13.8621024   -0.9562391    0.5191022 
C   -10.1793695    2.2615340    1.4568803 
C   -13.0362378   -0.1198990    4.2599238 
C   -14.2736657    0.2529357    3.6977978 
H   -15.0159431    0.7753231    4.3265128 
C   -10.5238614    2.8353110   -1.7568139 
H    -9.4322692    2.9541032   -1.6771971 
C   -14.5889469   -0.0304065    2.3543015 
C    -8.2353925    0.1270436   -2.5121094 
H    -8.8555019    1.0358820   -2.5292229 
C   -11.4877047    2.7599849    2.1101123 
H   -12.1191548    1.9066370    2.4389358 
H   -12.0791269    3.3829010    1.4044048 
H   -11.2547373    3.3860120    3.0005501 
C   -12.6960824    0.2248426    5.6919319 
H   -12.1070898   -0.5825252    6.1792089 
H   -13.6093861    0.4032812    6.2994546 
H   -12.0781307    1.1516717    5.7441630 
C    -9.3125273    3.4795395    1.0673551 
H    -9.0273680    4.0399368    1.9855428 
H    -9.8546820    4.1828036    0.4002073 
H    -8.3774165    3.1549194    0.5593932 
C   -12.6005376    1.9252947   -0.9002013 
H   -13.1306374    1.3402865   -0.1310015 
C   -11.2130876    3.4674782   -2.8078213 
C    -6.7042625   -2.2445423   -2.5291570 
C   -12.6112290    3.3011980   -2.8937769 
H   -13.1621893    3.7840012   -3.7199098 
C   -15.9159754    0.3846275    1.7598198 
H   -15.7951098    1.2413527    1.0558559 
H   -16.6356846    0.7003931    2.5449785 
H   -16.3817312   -0.4433945    1.1805314 
C    -6.1067609   -0.9889630   -2.7697018 
H    -5.0202458   -0.9434717   -2.9627573 
C   -13.3198566    2.5373722   -1.9479043 
C    -6.8496672    0.2060426   -2.7576748 
C   -10.4716113    4.3267786   -3.8069912 
H    -9.4281745    3.9727165   -3.9584288 
H   -10.4095770    5.3848801   -3.4605057 
H   -10.9787463    4.3367760   -4.7960788 
C    -5.8711757   -3.5028983   -2.4730059 
H    -4.9222345   -3.3947550   -3.0407951 
H    -6.4217511   -4.3796598   -2.8779556 
H    -5.6022335   -3.7435003   -1.4179684 
C   -14.8153537    2.3469276   -2.0595064 
H   -15.0641377    1.3183532   -2.4110790 
H   -15.2688244    3.0628381   -2.7778985 
H   -15.3193040    2.4803805   -1.0761520 
C    -6.1803759    1.5440234   -2.9679998 
H    -6.8709969    2.2791133   -3.4365880 
H    -5.2785972    1.4566376   -3.6116979 
H    -5.8489542    1.9785797   -1.9959653 
C    -8.8768535   -1.1118377   -2.2603986 
S    -7.6395876   -1.3469588    0.8841065 
C    -7.6427713   -1.4930560    2.5481430 
As   -7.5225494   -1.6693227    4.2330939 
194
II(As-S) Energy = -8567.048356087
Zr    9.7510921   -0.1029895    0.4060921 
N    10.4923130    1.4057410    1.6655475 
N    10.4526691   -1.9678391    1.1893773 
N    10.7416543    0.1750468   -1.4141072 
C    11.3745923    1.9494064    3.9549695 
H    10.6304880    2.7607185    4.1079593 
H    12.2927917    2.2220048    4.5212394 
H    10.9664354    1.0149281    4.3985301 
C    11.7140558    1.7648865    2.4578196 
C    10.0746485   -2.5658253    2.5222991 
C     9.2693103   -1.5164568    3.3080008 
H     9.8628702   -0.5894787    3.4564139 
H     8.9910515   -1.9090996    4.3104950 
H     8.3156739   -1.2614842    2.7872205 
C    12.3342088    3.0801389    1.9300973 
H    12.5820462    2.9976355    0.8502433 
H    13.2714671    3.3038843    2.4873678 
H    11.6476463    3.9424422    2.0721465 
C    11.3377175   -2.9398304    3.3328437 
H    11.9432078   -3.7066050    2.8031950 
H    11.0447880   -3.3618599    4.3198639 
H    11.9847667   -2.0556802    3.5165196 
C    11.2488379   -2.8313545    0.3673675 
C     9.2148090   -3.8416780    2.3842481 
H     8.3052843   -3.6468317    1.7738661 
H     8.8810153   -4.1827883    3.3895686 
H     9.7833138   -4.6729244    1.9164900 
C    10.6565130   -3.8485317   -0.4181656 
H     9.5609882   -3.9642521   -0.3962102 
C    12.7525613    0.6450554    2.3131524 
H    12.3516788   -0.3220136    2.6778778 
H    13.6637299    0.8923515    2.9013006 
H    13.0504627    0.5221776    1.2504622 
C    11.8343688    1.0989962   -1.5083880 
C     9.1625110   -1.4028237   -2.4930792 
H     8.9635878   -2.0079255   -3.4044666 
H     8.2447351   -0.8187655   -2.2736926 
H     9.3432357   -2.1261618   -1.6680161 
C     8.3608271    2.1568540    2.6755168 
H     8.4283620    1.3163124    3.3845313 
C    12.6567685   -2.7062484    0.3315528 
H    13.1289489   -1.9335130    0.9583147 
C    10.3774528   -0.4892737   -2.7220718 
C    11.4264514   -4.7062676   -1.2276371 
C    12.8255556   -4.5429109   -1.2398445 
H    13.4415532   -5.2115569   -1.8664090 
C    11.6191518    2.4524271   -1.8520521 
H    10.5869104    2.7900633   -2.0355550 
C    13.4565848   -3.5479713   -0.4667054 
C     9.3150051    3.4384532    0.8440457 
H    10.1296938    3.5902442    0.1202766 
C    11.5566010   -1.3390664   -3.2439242 
H    11.8437741   -2.1196114   -2.5071062 
H    12.4474927   -0.7115680   -3.4611235 
H    11.2629035   -1.8446621   -4.1910702 
C    10.7527385   -5.7512103   -2.0877922 
H     9.9283118   -6.2613595   -1.5425484 
H    11.4707520   -6.5263289   -2.4317118 
H    10.3004597   -5.2907524   -2.9971679 
C     9.9914849    0.5590171   -3.7887784 
H     9.6509884    0.0407177   -4.7128039 
H    10.8495772    1.2088583   -4.0634846 
H     9.1586977    1.2016242   -3.4272469 
C    13.1615224    0.6675400   -1.2890131 
H    13.3306949   -0.3920156   -1.0392088 
C    12.6879344    3.3626504   -1.9661514 
C     7.2238252    2.9885941    2.6889859 
C    13.9968172    2.8983995   -1.7249673 
H    14.8421449    3.6041331   -1.8055611 
C    14.9579245   -3.3700859   -0.5034398 
H    15.2462323   -2.4823421   -1.1147552 
H    15.4644849   -4.2538361   -0.9472141 
H    15.3765353   -3.2089148    0.5145766 
C     7.1607953    4.0475861    1.7653241 
H     6.2707696    4.7013425    1.7594483 
C    14.2514386    1.5552557   -1.3849343 
C     8.1980318    4.2910713    0.8391766 
C    12.4303915    4.7998760   -2.3598342 
H    11.5513276    5.2210996   -1.8218563 
H    12.2132626    4.8874851   -3.4496617 
H    13.3067731    5.4475878   -2.1434026 
C     6.0799865    2.7012255    3.6331776 
H     5.3759808    3.5578761    3.7011157 
H     6.4412052    2.4671108    4.6589183 
H     5.4973746    1.8171318    3.2840612 
C    15.6554718    1.0775183   -1.0912394 
H    15.8504081    1.0561282    0.0067939 
H    16.4206118    1.7410517   -1.5485492 
H    15.8240827    0.0445160   -1.4684430 
C     8.0822237    5.4156205   -0.1643534 
H     9.0625929    5.6483000   -0.6340177 
H     7.6951091    6.3467205    0.3053031 
H     7.3753587    5.1485156   -0.9840204 
C     9.4054003    2.3455919    1.7411342 
S     7.3778265    0.9176439   -0.3674199 
C     6.9695662   -0.6305754    0.0630317 
As    6.4723574   -2.2249262    0.4409922 
Zr  -10.0653176   -0.6647696    0.0966711 
N   -10.2692631   -1.1461087   -1.9159095 
N   -11.4226431   -1.7711726    1.2706784 
N   -10.4944440    1.3912559    0.2694098 
C   -10.9909444   -2.8172870   -3.6467284 
H    -9.9972398   -2.8402477   -4.1443083 
H   -11.7608960   -3.0238201   -4.4230941 
H   -11.0280058   -3.6418029   -2.9011611 
C   -11.2623438   -1.4484078   -2.9827670 
C   -11.4345579   -3.2748275    1.3952433 
C   -10.4367347   -3.8626717    0.3817558 
H   -10.7133900   -3.5920976   -0.6601735 
H   -10.4263344   -4.9721768    0.4544661 
H    -9.3978395   -3.5115194    0.5811213 
C   -11.2138534   -0.3460937   -4.0653707 
H   -11.4288233    0.6509074   -3.6234709 
H   -11.9678333   -0.5493410   -4.8587340 
H   -10.2142024   -0.3057808   -4.5517654 
C   -12.8389412   -3.8424805    1.0925834 
H   -13.5966878   -3.4621125    1.8107342 
H   -12.8238528   -4.9524049    1.1703874 
H   -13.1707963   -3.5743929    0.0656609 
C   -12.3786773   -1.0892590    2.0921234 
C   -11.0108501   -3.7240896    2.8121034 
H   -10.0132746   -3.3113962    3.0793339 
H   -10.9530057   -4.8350581    2.8531671 
H   -11.7459053   -3.4012885    3.5798341 
C   -12.1025610   -0.7923525    3.4475206 
H   -11.1296832   -1.0921631    3.8688717 
C   -12.6611487   -1.4684959   -2.3459143 
H   -12.7366201   -2.2581557   -1.5681690 
H   -13.4337466   -1.6679591   -3.1207371 
H   -12.8896190   -0.4885487   -1.8743756 
C   -11.1976632    2.0464107   -0.7932847 
C    -9.3867116    1.4227990    2.4684461 
H    -9.2377931    1.9889461    3.4134251 
H    -8.3816228    1.1518137    2.0799998 
H    -9.9247984    0.4888400    2.7459029 
C    -8.0861886   -2.2910306   -2.2765175 
H    -8.5708973   -3.2563602   -2.0620999 
C   -13.6334436   -0.7039443    1.5674476 
H   -13.8621024   -0.9562391    0.5191022 
C   -10.1793695    2.2615340    1.4568803 
C   -13.0362378   -0.1198990    4.2599238 
C   -14.2736657    0.2529357    3.6977978 
H   -15.0159431    0.7753231    4.3265128 
C   -10.5238614    2.8353110   -1.7568139 
H    -9.4322692    2.9541032   -1.6771971 
C   -14.5889469   -0.0304065    2.3543015 
C    -8.2353925    0.1270436   -2.5121094 
H    -8.8555019    1.0358820   -2.5292229 
C   -11.4877047    2.7599849    2.1101123 
H   -12.1191548    1.9066370    2.4389358 
H   -12.0791269    3.3829010    1.4044048 
H   -11.2547373    3.3860120    3.0005501 
C   -12.6960824    0.2248426    5.6919319 
H   -12.1070898   -0.5825252    6.1792089 
H   -13.6093861    0.4032812    6.2994546 
H   -12.0781307    1.1516717    5.7441630 
C    -9.3125273    3.4795395    1.0673551 
H    -9.0273680    4.0399368    1.9855428 
H    -9.8546820    4.1828036    0.4002073 
H    -8.3774165    3.1549194    0.5593932 
C   -12.6005376    1.9252947   -0.9002013 
H   -13.1306374    1.3402865   -0.1310015 
C   -11.2130876    3.4674782   -2.8078213 
C    -6.7042625   -2.2445423   -2.5291570 
C   -12.6112290    3.3011980   -2.8937769 
H   -13.1621893    3.7840012   -3.7199098 
C   -15.9159754    0.3846275    1.7598198 
H   -15.7951098    1.2413527    1.0558559 
H   -16.6356846    0.7003931    2.5449785 
H   -16.3817312   -0.4433945    1.1805314 
C    -6.1067609   -0.9889630   -2.7697018 
H    -5.0202458   -0.9434717   -2.9627573 
C   -13.3198566    2.5373722   -1.9479043 
C    -6.8496672    0.2060426   -2.7576748 
C   -10.4716113    4.3267786   -3.8069912 
H    -9.4281745    3.9727165   -3.9584288 
H   -10.4095770    5.3848801   -3.4605057 
H   -10.9787463    4.3367760   -4.7960788 
C    -5.8711757   -3.5028983   -2.4730059 
H    -4.9222345   -3.3947550   -3.0407951 
H    -6.4217511   -4.3796598   -2.8779556 
H    -5.6022335   -3.7435003   -1.4179684 
C   -14.8153537    2.3469276   -2.0595064 
H   -15.0641377    1.3183532   -2.4110790 
H   -15.2688244    3.0628381   -2.7778985 
H   -15.3193040    2.4803805   -1.0761520 
C    -6.1803759    1.5440234   -2.9679998 
H    -6.8709969    2.2791133   -3.4365880 
H    -5.2785972    1.4566376   -3.6116979 
H    -5.8489542    1.9785797   -1.9959653 
C    -8.8768535   -1.1118377   -2.2603986 
S    -7.6395876   -1.3469588    0.8841065 
C    -7.6427713   -1.4930560    2.5481430 
As   -7.5225494   -1.6693227    4.2330939 
194
III(As-S) Energy = -8567.056387974
Zr    9.7623826   -0.1332560    0.3478650 
N    10.4045066    1.4304326    1.6089597 
N    10.4318426   -1.9777332    1.2153341 
N    10.7844088    0.0304086   -1.4798300 
C    11.3103911    1.9522458    3.8880499 
H    10.5606126    2.7575870    4.0457986 
H    12.2293735    2.2267959    4.4521630 
H    10.9072468    1.0155124    4.3301227 
C    11.6407173    1.7774663    2.3877297 
C    10.1106621   -2.5676203    2.5702709 
C     9.3832934   -1.5188248    3.4266860 
H     9.9844626   -0.5919452    3.5261316 
H     9.1948520   -1.9218880    4.4459079 
H     8.3959098   -1.2491416    2.9885533 
C    12.2914162    3.0868726    1.8813717 
H    12.4956945    3.0351895    0.7908181 
H    13.2581448    3.2489458    2.4090489 
H    11.6513924    3.9711673    2.0858233 
C    11.4029944   -2.9862168    3.3125065 
H    11.9645823   -3.7641733    2.7529549 
H    11.1423545   -3.4057985    4.3092511 
H    12.0800290   -2.1202931    3.4745896 
C    11.2214288   -2.8527000    0.3937972 
C     9.2051648   -3.8178576    2.4588205 
H     8.2802174   -3.5941388    1.8842633 
H     8.9058306   -4.1567803    3.4757239 
H     9.7289567   -4.6636744    1.9659007 
C    10.6332026   -3.9008218   -0.3514126 
H     9.5394166   -4.0266549   -0.3174858 
C    12.6641353    0.6448001    2.2237845 
H    12.2492488   -0.3232351    2.5693483 
H    13.5785247    0.8667109    2.8168978 
H    12.9644241    0.5379708    1.1591147 
C    11.8404562    0.9975369   -1.5571577 
C     9.2287341   -1.5413632   -2.6018629 
H     9.0413508   -2.1272081   -3.5283591 
H     8.3133638   -0.9500822   -2.3906695 
H     9.3896185   -2.2739100   -1.7820129 
C     8.2063758    2.0573337    2.5415776 
H     8.2181258    1.1249515    3.1278205 
C    12.6269659   -2.7084803    0.3364357 
H    13.0954657   -1.9064457    0.9274188 
C    10.4563030   -0.6354525   -2.7937892 
C    11.4082657   -4.7787582   -1.1355127 
C    12.8050128   -4.6019319   -1.1633771 
H    13.4237261   -5.2875410   -1.7684448 
C    11.5595611    2.3541585   -1.8338255 
H    10.5080846    2.6546130   -1.9665278 
C    13.4302959   -3.5694216   -0.4354958 
C     9.2980483    3.5812117    1.0001842 
H    10.1398752    3.8093239    0.3295704 
C    11.6461938   -1.4973689   -3.2719557 
H    11.9156198   -2.2639815   -2.5145538 
H    12.5420412   -0.8741714   -3.4810922 
H    11.3744783   -2.0193553   -4.2168728 
C    10.7414156   -5.8635829   -1.9503335 
H     9.9508535   -6.3868310   -1.3682912 
H    11.4731084   -6.6239368   -2.2981575 
H    10.2474974   -5.4389140   -2.8552935 
C    10.1177131    0.4054149   -3.8840787 
H     9.8292944   -0.1203777   -4.8215658 
H    10.9848998    1.0598220   -4.1163750 
H     9.2639099    1.0445084   -3.5697433 
C    13.1910678    0.6143730   -1.3869515 
H    13.4116839   -0.4435647   -1.1739219 
C    12.5868165    3.3114245   -1.9476477 
C     7.0892847    2.9175055    2.6258316 
C    13.9199753    2.8925995   -1.7682963 
H    14.7333171    3.6345139   -1.8536140 
C    14.9282632   -3.3712608   -0.4953150 
H    15.1981336   -2.5279661   -1.1744338 
H    15.4470522   -4.2775168   -0.8750162 
H    15.3495965   -3.1265657    0.5045946 
C     7.1181598    4.1217026    1.9049620 
H     6.2547031    4.8073941    1.9685622 
C    14.2394721    1.5498174   -1.4820193 
C     8.2174393    4.4711930    1.0881425 
C    12.2539555    4.7524130   -2.2637010 
H    11.5048060    5.1646845   -1.5492844 
H    11.8133623    4.8525092   -3.2819641 
H    13.1552391    5.4004438   -2.2220099 
C     5.8962642    2.5255236    3.4656964 
H     5.1443641    3.3415198    3.5189563 
H     6.1954035    2.2663642    4.5063294 
H     5.3923253    1.6265463    3.0414385 
C    15.6717327    1.1268694   -1.2456687 
H    15.9400359    1.2030434   -0.1656556 
H    16.3874100    1.7672995   -1.8053994 
H    15.8429144    0.0705860   -1.5488404 
C     8.1971513    5.7546315    0.2898378 
H     9.1711643    5.9399150   -0.2127255 
H     7.9723295    6.6341485    0.9342572 
H     7.4117094    5.7248228   -0.5002553 
C     9.3167975    2.3607073    1.7251958 
S     7.6217262    1.5298328   -1.0953307 
C     7.2799965    0.1727919   -0.2799728 
As    7.0285086   -1.3180535    0.5873514 
Zr  -10.0653176   -0.6647696    0.0966711 
N   -10.2692631   -1.1461087   -1.9159095 
N   -11.4226431   -1.7711726    1.2706784 
N   -10.4944440    1.3912559    0.2694098 
C   -10.9909444   -2.8172870   -3.6467284 
H    -9.9972398   -2.8402477   -4.1443083 
H   -11.7608960   -3.0238201   -4.4230941 
H   -11.0280058   -3.6418029   -2.9011611 
C   -11.2623438   -1.4484078   -2.9827670 
C   -11.4345579   -3.2748275    1.3952433 
C   -10.4367347   -3.8626717    0.3817558 
H   -10.7133900   -3.5920976   -0.6601735 
H   -10.4263344   -4.9721768    0.4544661 
H    -9.3978395   -3.5115194    0.5811213 
C   -11.2138534   -0.3460937   -4.0653707 
H   -11.4288233    0.6509074   -3.6234709 
H   -11.9678333   -0.5493410   -4.8587340 
H   -10.2142024   -0.3057808   -4.5517654 
C   -12.8389412   -3.8424805    1.0925834 
H   -13.5966878   -3.4621125    1.8107342 
H   -12.8238528   -4.9524049    1.1703874 
H   -13.1707963   -3.5743929    0.0656609 
C   -12.3786773   -1.0892590    2.0921234 
C   -11.0108501   -3.7240896    2.8121034 
H   -10.0132746   -3.3113962    3.0793339 
H   -10.9530057   -4.8350581    2.8531671 
H   -11.7459053   -3.4012885    3.5798341 
C   -12.1025610   -0.7923525    3.4475206 
H   -11.1296832   -1.0921631    3.8688717 
C   -12.6611487   -1.4684959   -2.3459143 
H   -12.7366201   -2.2581557   -1.5681690 
H   -13.4337466   -1.6679591   -3.1207371 
H   -12.8896190   -0.4885487   -1.8743756 
C   -11.1976632    2.0464107   -0.7932847 
C    -9.3867116    1.4227990    2.4684461 
H    -9.2377931    1.9889461    3.4134251 
H    -8.3816228    1.1518137    2.0799998 
H    -9.9247984    0.4888400    2.7459029 
C    -8.0861886   -2.2910306   -2.2765175 
H    -8.5708973   -3.2563602   -2.0620999 
C   -13.6334436   -0.7039443    1.5674476 
H   -13.8621024   -0.9562391    0.5191022 
C   -10.1793695    2.2615340    1.4568803 
C   -13.0362378   -0.1198990    4.2599238 
C   -14.2736657    0.2529357    3.6977978 
H   -15.0159431    0.7753231    4.3265128 
C   -10.5238614    2.8353110   -1.7568139 
H    -9.4322692    2.9541032   -1.6771971 
C   -14.5889469   -0.0304065    2.3543015 
C    -8.2353925    0.1270436   -2.5121094 
H    -8.8555019    1.0358820   -2.5292229 
C   -11.4877047    2.7599849    2.1101123 
H   -12.1191548    1.9066370    2.4389358 
H   -12.0791269    3.3829010    1.4044048 
H   -11.2547373    3.3860120    3.0005501 
C   -12.6960824    0.2248426    5.6919319 
H   -12.1070898   -0.5825252    6.1792089 
H   -13.6093861    0.4032812    6.2994546 
H   -12.0781307    1.1516717    5.7441630 
C    -9.3125273    3.4795395    1.0673551 
H    -9.0273680    4.0399368    1.9855428 
H    -9.8546820    4.1828036    0.4002073 
H    -8.3774165    3.1549194    0.5593932 
C   -12.6005376    1.9252947   -0.9002013 
H   -13.1306374    1.3402865   -0.1310015 
C   -11.2130876    3.4674782   -2.8078213 
C    -6.7042625   -2.2445423   -2.5291570 
C   -12.6112290    3.3011980   -2.8937769 
H   -13.1621893    3.7840012   -3.7199098 
C   -15.9159754    0.3846275    1.7598198 
H   -15.7951098    1.2413527    1.0558559 
H   -16.6356846    0.7003931    2.5449785 
H   -16.3817312   -0.4433945    1.1805314 
C    -6.1067609   -0.9889630   -2.7697018 
H    -5.0202458   -0.9434717   -2.9627573 
C   -13.3198566    2.5373722   -1.9479043 
C    -6.8496672    0.2060426   -2.7576748 
C   -10.4716113    4.3267786   -3.8069912 
H    -9.4281745    3.9727165   -3.9584288 
H   -10.4095770    5.3848801   -3.4605057 
H   -10.9787463    4.3367760   -4.7960788 
C    -5.8711757   -3.5028983   -2.4730059 
H    -4.9222345   -3.3947550   -3.0407951 
H    -6.4217511   -4.3796598   -2.8779556 
H    -5.6022335   -3.7435003   -1.4179684 
C   -14.8153537    2.3469276   -2.0595064 
H   -15.0641377    1.3183532   -2.4110790 
H   -15.2688244    3.0628381   -2.7778985 
H   -15.3193040    2.4803805   -1.0761520 
C    -6.1803759    1.5440234   -2.9679998 
H    -6.8709969    2.2791133   -3.4365880 
H    -5.2785972    1.4566376   -3.6116979 
H    -5.8489542    1.9785797   -1.9959653 
C    -8.8768535   -1.1118377   -2.2603986 
S    -7.6395876   -1.3469588    0.8841065 
C    -7.6427713   -1.4930560    2.5481430 
As   -7.5225494   -1.6693227    4.2330939 
194
IV(As-S) Energy = -8567.048706068
Zr    9.7623823   -0.1332557    0.3478638 
N    10.4045060    1.4304314    1.6089608 
N    10.4318408   -1.9777341    1.2153315 
N    10.7844102    0.0304104   -1.4798302 
C    11.3103888    1.9522419    3.8880524 
H    10.5606106    2.7575833    4.0458013 
H    12.2293709    2.2267909    4.4521666 
H    10.9072437    1.0155081    4.3301239 
C    11.6407162    1.7774637    2.3877322 
C    10.1106588   -2.5676225    2.5702676 
C     9.3832899   -1.5188276    3.4266831 
H     9.9844595   -0.5919483    3.5261303 
H     9.1948473   -1.9218917    4.4459046 
H     8.3959067   -1.2491434    2.9885499 
C    12.2914162    3.0868704    1.8813761 
H    12.4956955    3.0351883    0.7908226 
H    13.2581445    3.2489426    2.4090544 
H    11.6513926    3.9711652    2.0858281 
C    11.4029903   -2.9862204    3.3125039 
H    11.9645784   -3.7641766    2.7529519 
H    11.1423494   -3.4058031    4.3092479 
H    12.0800253   -2.1202972    3.4745885 
C    11.2214273   -2.8527005    0.3937944 
C     9.2051610   -3.8178594    2.4588150 
H     8.2802141   -3.5941395    1.8842573 
H     8.9058258   -4.1567830    3.4757179 
H     9.7289529   -4.6636760    1.9658948 
C    10.6332012   -3.9008213   -0.3514170 
H     9.5394151   -4.0266539   -0.3174913 
C    12.6641339    0.6447972    2.2237867 
H    12.2492466   -0.3232382    2.5693491 
H    13.5785230    0.8667070    2.8169011 
H    12.9644236    0.5379689    1.1591170 
C    11.8404582    0.9975384   -1.5571560 
C     9.2287357   -1.5413595   -2.6018662 
H     9.0413529   -2.1272034   -3.5283631 
H     8.3133655   -0.9500783   -2.3906729 
H     9.3896191   -2.2739073   -1.7820167 
C     8.2063746    2.0573326    2.5415775 
H     8.2181237    1.1249497    3.1278194 
C    12.6269646   -2.7084814    0.3364343 
H    13.0954643   -1.9064476    0.9274186 
C    10.4563052   -0.6354492   -2.7937905 
C    11.4082647   -4.7787573   -1.1355175 
C    12.8050119   -4.6019316   -1.1633804 
H    13.4237254   -5.2875403   -1.7684484 
C    11.5595639    2.3541604   -1.8338226 
H    10.5080877    2.6546156   -1.9665256 
C    13.4302949   -3.5694222   -0.4354974 
C     9.2980491    3.5812118    1.0001865 
H    10.1398768    3.8093243    0.3295737 
C    11.6461961   -1.4973656   -3.2719569 
H    11.9156211   -2.2639792   -2.5145555 
H    12.5420441   -0.8741683   -3.4810920 
H    11.3744811   -2.0193510   -4.2168748 
C    10.7414147   -5.8635809   -1.9503399 
H     9.9508518   -6.3868292   -1.3682989 
H    11.4731075   -6.6239348   -2.2981642 
H    10.2474975   -5.4389107   -2.8553000 
C    10.1177167    0.4054196   -3.8840792 
H     9.8292986   -0.1203719   -4.8215671 
H    10.9849040    1.0598266   -4.1163741 
H     9.2639135    1.0445131   -3.5697439 
C    13.1910695    0.6143736   -1.3869490 
H    13.4116850   -0.4435644   -1.1739203 
C    12.5868200    3.3114261   -1.9476429 
C     7.0892837    2.9175049    2.6258314 
C    13.9199784    2.8926003   -1.7682909 
H    14.7333207    3.6345144   -1.8536071 
C    14.9282624   -3.3712621   -0.4953151 
H    15.1981338   -2.5279668   -1.1744329 
H    15.4470513   -4.2775180   -0.8750169 
H    15.3495950   -3.1265682    0.5045951 
C     7.1181600    4.1217028    1.9049631 
H     6.2547035    4.8073946    1.9685632 
C    14.2394744    1.5498177   -1.4820150 
C     8.2174404    4.4711935    1.0881448 
C    12.2539599    4.7524152   -2.2636951 
H    11.5048099    5.1646863   -1.5492786 
H    11.8133675    4.8525126   -3.2819584 
H    13.1552438    5.4004456   -2.2220025 
C     5.8962623    2.5255226    3.4656948 
H     5.1443625    3.3415191    3.5189549 
H     6.1954006    2.2663619    4.5063279 
H     5.3923234    1.6265460    3.0414355 
C    15.6717346    1.1268688   -1.2456636 
H    15.9400370    1.2030415   -0.1656501 
H    16.3874128    1.7672992   -1.8053930 
H    15.8429162    0.0705855   -1.5488363 
C     8.1971537    5.7546329    0.2898414 
H     9.1711673    5.9399165   -0.2127208 
H     7.9723317    6.6341494    0.9342615 
H     7.4117125    5.7248254   -0.5002525 
C     9.3167971    2.3607065    1.7251969 
S     7.6217278    1.5298357   -1.0953321 
C     7.2799968    0.1727940   -0.2799759 
As    7.0285075   -1.3180522    0.5873466 
Zr  -10.0783349   -0.6789617    0.2050865 
N   -10.2194628   -1.1329677   -1.8276927 
N   -11.4823706   -1.8037224    1.3119537 
N   -10.5356511    1.3589479    0.3701769 
C   -10.9849217   -2.7953189   -3.5457219 
H    -9.9947229   -2.8162928   -4.0501507 
H   -11.7620721   -2.9965511   -4.3161817 
H   -11.0149485   -3.6254610   -2.8062600 
C   -11.2472766   -1.4293937   -2.8717032 
C   -11.4675847   -3.3071166    1.4401028 
C   -10.5020299   -3.8907096    0.3930787 
H   -10.7903912   -3.5950256   -0.6374995 
H   -10.5095241   -5.0013988    0.4460866 
H    -9.4504863   -3.5738619    0.5816027 
C   -11.2417239   -0.3303619   -3.9595620 
H   -11.4217684    0.6712729   -3.5130266 
H   -12.0421864   -0.5302450   -4.7068777 
H   -10.2732776   -0.3048480   -4.5046223 
C   -12.8755554   -3.8912288    1.1893767 
H   -13.6114092   -3.5138045    1.9312817 
H   -12.8473460   -5.0004889    1.2706722 
H   -13.2462170   -3.6297655    0.1740401 
C   -12.4724630   -1.1423886    2.1089159 
C   -10.9810961   -3.7516214    2.8389979 
H    -9.9878331   -3.3063340    3.0676758 
H   -10.8822171   -4.8598971    2.8718179 
H   -11.6978443   -3.4595307    3.6350321 
C   -12.2649580   -0.8931437    3.4866598 
H   -11.3176164   -1.2115705    3.9487285 
C   -12.6314349   -1.4547715   -2.2051357 
H   -12.6881437   -2.2381663   -1.4201993 
H   -13.4173359   -1.6653575   -2.9635148 
H   -12.8597596   -0.4721673   -1.7386635 
C   -11.1647728    2.0432335   -0.7199288 
C    -9.6055270    1.3136538    2.6434312 
H    -9.5072685    1.8542834    3.6100571 
H    -8.5748665    1.0462806    2.3225202 
H   -10.1793137    0.3849941    2.8609304 
C    -8.0463383   -2.2767006   -2.1834251 
H    -8.5049362   -3.2112078   -1.8222506 
C   -13.6955346   -0.7245262    1.5372737 
H   -13.8751457   -0.9395961    0.4718128 
C   -10.3216551    2.1905649    1.6072160 
C   -13.2295189   -0.2362119    4.2741566 
C   -14.4339080    0.1683782    3.6648122 
H   -15.2008274    0.6795615    4.2726145 
C   -10.4105754    2.7896930   -1.6535108 
H    -9.3177298    2.8411464   -1.5266542 
C   -14.6829540   -0.0674148    2.2984777 
C    -8.2465456    0.0837129   -2.7252823 
H    -8.8712864    0.9862512   -2.8011519 
C   -11.6716464    2.6736954    2.1815370 
H   -12.3316553    1.8153132    2.4306779 
H   -12.2056925    3.3329454    1.4635569 
H   -11.4972487    3.2602550    3.1112615 
C   -12.9503004    0.0644302    5.7289675 
H   -12.3796205   -0.7565431    6.2154342 
H   -13.8877740    0.2230790    6.3040366 
H   -12.3377825    0.9904565    5.8344270 
C    -9.4308609    3.4166858    1.3100645 
H    -9.2344463    3.9723340    2.2539620 
H    -9.9191581    4.1196055    0.6015281 
H    -8.4516245    3.1045660    0.8849766 
C   -12.5678050    1.9989956   -0.8765363 
H   -13.1579040    1.4388048   -0.1331080 
C   -11.0247916    3.4567426   -2.7306191 
C    -6.6824290   -2.2590631   -2.5286159 
C   -12.4261125    3.3737993   -2.8643866 
H   -12.9180346    3.8882217   -3.7084091 
C   -15.9736325    0.3826999    1.6520635 
H   -15.8100903    1.2683058    0.9938595 
H   -16.7330922    0.6695712    2.4103980 
H   -16.4111062   -0.4160696    1.0129535 
C    -6.1261797   -1.0511981   -2.9919747 
H    -5.0584604   -1.0270492   -3.2733041 
C   -13.2127983    2.6531975   -1.9451857 
C    -6.8906846    0.1279003   -3.1011161 
C   -10.1956648    4.2602006   -3.7070294 
H    -9.2324413    3.7534278   -3.9398656 
H    -9.9410098    5.2628440   -3.2915209 
H   -10.7359745    4.4266881   -4.6635418 
C    -5.8294657   -3.4914229   -2.3429358 
H    -4.9005881   -3.4469270   -2.9510096 
H    -6.3792486   -4.4192073   -2.6139223 
H    -5.5243432   -3.5929868   -1.2752030 
C   -14.7120617    2.5493144   -2.1099998 
H   -15.0023548    1.5606977   -2.5367043 
H   -15.1068446    3.3329229   -2.7915417 
H   -15.2379547    2.6451781   -1.1338860 
C    -6.2590390    1.4118000   -3.5891869 
H    -7.0263818    2.1505582   -3.9079862 
H    -5.5790933    1.2296889   -4.4505561 
H    -5.6477074    1.8901931   -2.7893112 
C    -8.8462830   -1.1113218   -2.2572509 
S    -7.7840333   -1.6215450    1.1342940 
C    -6.7732585   -0.5949150    1.9690424 
As   -5.6432900    0.3299252    2.8364425 
194
V(As-S) Energy = -8567.056190450
Zr    9.7623823   -0.1332557    0.3478638 
N    10.4045060    1.4304314    1.6089608 
N    10.4318408   -1.9777341    1.2153315 
N    10.7844102    0.0304104   -1.4798302 
C    11.3103888    1.9522419    3.8880524 
H    10.5606106    2.7575833    4.0458013 
H    12.2293709    2.2267909    4.4521666 
H    10.9072437    1.0155081    4.3301239 
C    11.6407162    1.7774637    2.3877322 
C    10.1106588   -2.5676225    2.5702676 
C     9.3832899   -1.5188276    3.4266831 
H     9.9844595   -0.5919483    3.5261303 
H     9.1948473   -1.9218917    4.4459046 
H     8.3959067   -1.2491434    2.9885499 
C    12.2914162    3.0868704    1.8813761 
H    12.4956955    3.0351883    0.7908226 
H    13.2581445    3.2489426    2.4090544 
H    11.6513926    3.9711652    2.0858281 
C    11.4029903   -2.9862204    3.3125039 
H    11.9645784   -3.7641766    2.7529519 
H    11.1423494   -3.4058031    4.3092479 
H    12.0800253   -2.1202972    3.4745885 
C    11.2214273   -2.8527005    0.3937944 
C     9.2051610   -3.8178594    2.4588150 
H     8.2802141   -3.5941395    1.8842573 
H     8.9058258   -4.1567830    3.4757179 
H     9.7289529   -4.6636760    1.9658948 
C    10.6332012   -3.9008213   -0.3514170 
H     9.5394151   -4.0266539   -0.3174913 
C    12.6641339    0.6447972    2.2237867 
H    12.2492466   -0.3232382    2.5693491 
H    13.5785230    0.8667070    2.8169011 
H    12.9644236    0.5379689    1.1591170 
C    11.8404582    0.9975384   -1.5571560 
C     9.2287357   -1.5413595   -2.6018662 
H     9.0413529   -2.1272034   -3.5283631 
H     8.3133655   -0.9500783   -2.3906729 
H     9.3896191   -2.2739073   -1.7820167 
C     8.2063746    2.0573326    2.5415775 
H     8.2181237    1.1249497    3.1278194 
C    12.6269646   -2.7084814    0.3364343 
H    13.0954643   -1.9064476    0.9274186 
C    10.4563052   -0.6354492   -2.7937905 
C    11.4082647   -4.7787573   -1.1355175 
C    12.8050119   -4.6019316   -1.1633804 
H    13.4237254   -5.2875403   -1.7684484 
C    11.5595639    2.3541604   -1.8338226 
H    10.5080877    2.6546156   -1.9665256 
C    13.4302949   -3.5694222   -0.4354974 
C     9.2980491    3.5812118    1.0001865 
H    10.1398768    3.8093243    0.3295737 
C    11.6461961   -1.4973656   -3.2719569 
H    11.9156211   -2.2639792   -2.5145555 
H    12.5420441   -0.8741683   -3.4810920 
H    11.3744811   -2.0193510   -4.2168748 
C    10.7414147   -5.8635809   -1.9503399 
H     9.9508518   -6.3868292   -1.3682989 
H    11.4731075   -6.6239348   -2.2981642 
H    10.2474975   -5.4389107   -2.8553000 
C    10.1177167    0.4054196   -3.8840792 
H     9.8292986   -0.1203719   -4.8215671 
H    10.9849040    1.0598266   -4.1163741 
H     9.2639135    1.0445131   -3.5697439 
C    13.1910695    0.6143736   -1.3869490 
H    13.4116850   -0.4435644   -1.1739203 
C    12.5868200    3.3114261   -1.9476429 
C     7.0892837    2.9175049    2.6258314 
C    13.9199784    2.8926003   -1.7682909 
H    14.7333207    3.6345144   -1.8536071 
C    14.9282624   -3.3712621   -0.4953151 
H    15.1981338   -2.5279668   -1.1744329 
H    15.4470513   -4.2775180   -0.8750169 
H    15.3495950   -3.1265682    0.5045951 
C     7.1181600    4.1217028    1.9049631 
H     6.2547035    4.8073946    1.9685632 
C    14.2394744    1.5498177   -1.4820150 
C     8.2174404    4.4711935    1.0881448 
C    12.2539599    4.7524152   -2.2636951 
H    11.5048099    5.1646863   -1.5492786 
H    11.8133675    4.8525126   -3.2819584 
H    13.1552438    5.4004456   -2.2220025 
C     5.8962623    2.5255226    3.4656948 
H     5.1443625    3.3415191    3.5189549 
H     6.1954006    2.2663619    4.5063279 
H     5.3923234    1.6265460    3.0414355 
C    15.6717346    1.1268688   -1.2456636 
H    15.9400370    1.2030415   -0.1656501 
H    16.3874128    1.7672992   -1.8053930 
H    15.8429162    0.0705855   -1.5488363 
C     8.1971537    5.7546329    0.2898414 
H     9.1711673    5.9399165   -0.2127208 
H     7.9723317    6.6341494    0.9342615 
H     7.4117125    5.7248254   -0.5002525 
C     9.3167971    2.3607065    1.7251969 
S     7.6217278    1.5298357   -1.0953321 
C     7.2799968    0.1727940   -0.2799759 
As    7.0285075   -1.3180522    0.5873466 
Zr   -9.9584369   -0.6187719    0.2977932 
N   -10.1015137   -1.0632185   -1.7549510 
N   -11.4204991   -1.7988910    1.3165667 
N   -10.5792394    1.3690666    0.5535704 
C   -10.9237482   -2.7418865   -3.4266755 
H    -9.9466973   -2.7618655   -3.9562712 
H   -11.7203807   -2.9543684   -4.1739180 
H   -10.9269135   -3.5658468   -2.6804321 
C   -11.1741375   -1.3703677   -2.7586161 
C   -11.4257341   -3.3049452    1.4560677 
C   -10.4938876   -3.9274370    0.4008139 
H   -10.7868080   -3.6254194   -0.6256701 
H   -10.5430806   -5.0368242    0.4617980 
H    -9.4325390   -3.6374888    0.5637384 
C   -11.2386941   -0.2930906   -3.8678269 
H   -11.3649518    0.7209587   -3.4316179 
H   -12.1063759   -0.4964065   -4.5350214 
H   -10.3265949   -0.2991465   -4.5015847 
C   -12.8469166   -3.8716019    1.2282993 
H   -13.5686234   -3.4894622    1.9810898 
H   -12.8260528   -4.9810914    1.3083732 
H   -13.2311486   -3.6083870    0.2187794 
C   -12.4372358   -1.1514791    2.0960414 
C   -10.9413182   -3.7569732    2.8553666 
H    -9.9541587   -3.3080764    3.1010191 
H   -10.8344755   -4.8647455    2.8810786 
H   -11.6631524   -3.4759409    3.6505682 
C   -12.2865455   -0.9408503    3.4880435 
H   -11.3515401   -1.2561143    3.9764486 
C   -12.5328537   -1.3961922   -2.0442281 
H   -12.5489835   -2.1513075   -1.2323425 
H   -13.3400854   -1.6406762   -2.7693266 
H   -12.7582648   -0.4020111   -1.6018728 
C   -11.1522466    2.0457302   -0.5730638 
C    -9.6883693    1.3915260    2.8589019 
H    -9.6578374    1.9509235    3.8194468 
H    -8.6388519    1.1748409    2.5646745 
H   -10.2204862    0.4368204    3.0599002 
C    -7.9252739   -2.1986727   -2.0213286 
H    -8.3432846   -3.0640417   -1.4825546 
C   -13.6466309   -0.7325146    1.4959932 
H   -13.7877418   -0.9148584    0.4199764 
C   -10.4138628    2.2218233    1.7858610 
C   -13.2940823   -0.3311481    4.2609626 
C   -14.4829835    0.0724700    3.6220791 
H   -15.2827728    0.5462216    4.2178401 
C   -10.3334447    2.7207223   -1.5068205 
H    -9.2420352    2.7029907   -1.3552976 
C   -14.6736116   -0.1184025    2.2395800 
C    -8.2147300    0.0135346   -2.9787701 
H    -8.8459199    0.8995193   -3.1437054 
C   -11.7935932    2.6591308    2.3264428 
H   -12.4313879    1.7798986    2.5578687 
H   -12.3292034    3.3035007    1.5964734 
H   -11.6604692    3.2504606    3.2601519 
C   -13.0802184   -0.0804047    5.7364770 
H   -12.5271672   -0.9154756    6.2196145 
H   -14.0438127    0.0524526    6.2739500 
H   -12.4798225    0.8446409    5.9027264 
C    -9.5686153    3.4806550    1.4942897 
H    -9.4199714    4.0555899    2.4354580 
H   -10.0650379    4.1520637    0.7613327 
H    -8.5661256    3.2035112    1.0988678 
C   -12.5518574    2.0725965   -0.7679636 
H   -13.1910623    1.5540647   -0.0356451 
C   -10.8815454    3.4061724   -2.6080233 
C    -6.5832348   -2.2309302   -2.4576242 
C   -12.2812666    3.4023353   -2.7743986 
H   -12.7223780    3.9318240   -3.6372954 
C   -15.9459911    0.3324982    1.5578045 
H   -15.7731168    1.2438084    0.9379992 
H   -16.7404104    0.5793801    2.2941927 
H   -16.3430620   -0.4498485    0.8735370 
C    -6.0908461   -1.1330278   -3.1823475 
H    -5.0460448   -1.1495980   -3.5396617 
C   -13.1300450    2.7384495   -1.8668169 
C    -6.8932343   -0.0020483   -3.4532492 
C    -9.9827045    4.1430352   -3.5756826 
H    -9.1120135    3.5200164   -3.8822566 
H    -9.5675983    5.0697378   -3.1163557 
H   -10.5288952    4.4430882   -4.4953908 
C    -5.7030983   -3.4118486   -2.1222597 
H    -4.7819867   -3.4289146   -2.7432861 
H    -6.2373114   -4.3766113   -2.2687253 
H    -5.3872243   -3.3759228   -1.0537416 
C   -14.6261862    2.7050634   -2.0821465 
H   -14.9392784    1.7551730   -2.5758050 
H   -14.9674456    3.5405879   -2.7305209 
H   -15.1805750    2.7663929   -1.1195196 
C    -6.3174476    1.1802404   -4.1984385 
H    -7.0984336    1.9344867   -4.4364409 
H    -5.8401769    0.8681283   -5.1544041 
H    -5.5301149    1.6903736   -3.5966388 
C    -8.7575905   -1.0833977   -2.2603733 
S    -8.0044280   -1.7496523    1.7443138 
C    -7.3718704   -0.4361968    0.9477032 
As   -6.8069849    0.9485332    0.1173811 
194
VI(As-S) Energy = -8567.063243386
Zr    4.3739527   -0.3291329   -0.0000938 
N     4.9688231   -1.7736321    1.4186900 
N     4.3988233   -1.2640859   -1.9362464 
N     5.8173623    1.1949043   -0.0793752 
C     5.4034054   -4.2242109    1.7399243 
H     4.8024300   -4.2497495    2.6746819 
H     6.2025075   -4.9936166    1.8274343 
H     4.7411365   -4.5167698    0.8966089 
C     6.0322680   -2.8301282    1.5125852 
C     3.6575415   -2.4891021   -2.4237441 
C     2.9527344   -3.1632581   -1.2364783 
H     3.6755118   -3.4225942   -0.4357900 
H     2.4517334   -4.0986652   -1.5690842 
H     2.1676032   -2.5039133   -0.8019911 
C     7.0169689   -2.5500116    2.6726531 
H     7.4569221   -1.5339643    2.5848551 
H     7.8464469   -3.2919738    2.6441999 
H     6.5233623   -2.6435062    3.6632401 
C     4.6364671   -3.5110908   -3.0516306 
H     5.1648375   -3.0854649   -3.9311825 
H     4.0731381   -4.4069301   -3.3945082 
H     5.3998798   -3.8494488   -2.3188543 
C     5.1613754   -0.6187821   -2.9684201 
C     2.5918334   -2.1432148   -3.4908581 
H     1.8814289   -1.3748121   -3.1165193 
H     2.0065854   -3.0550353   -3.7443021 
H     3.0527174   -1.7702987   -4.4297275 
C     4.5615873    0.2788093   -3.8822860 
H     3.4874917    0.5006584   -3.7787604 
C     6.8314810   -2.8452795    0.2017606 
H     6.1705011   -3.0384201   -0.6668586 
H     7.6078912   -3.6410553    0.2353144 
H     7.3454714   -1.8729386    0.0426092 
C     7.0274662    0.9805460    0.6594815 
C     4.3095587    2.7213520   -1.3321369 
H     4.2532867    3.6859814   -1.8829795 
H     3.4966065    2.7199101   -0.5763987 
H     4.1226525    1.9139902   -2.0720140 
C     2.7859729   -2.2323454    2.4830907 
H     2.4828031   -2.7750898    1.5739089 
C     6.5408354   -0.8916529   -3.1186775 
H     7.0135333   -1.6019127   -2.4227187 
C     5.6945492    2.5743626   -0.6791990 
C     5.3020677    0.8946932   -4.9109633 
C     6.6729759    0.5936224   -5.0271789 
H     7.2623727    1.0643467   -5.8334070 
C     7.0881240    1.2571259    2.0435912 
H     6.1773102    1.6216771    2.5447786 
C     7.3085906   -0.2958416   -4.1376562 
C     4.4686944   -1.0137426    3.7377707 
H     5.4662615   -0.5516874    3.7836831 
C     6.7792102    2.7911005   -1.7581043 
H     6.7047071    2.0246486   -2.5589597 
H     7.8005647    2.7520690   -1.3223877 
H     6.6519448    3.7951494   -2.2216195 
C     4.6360304    1.8788289   -5.8455731 
H     3.6465358    1.5084844   -6.1939502 
H     5.2618668    2.0825771   -6.7407303 
H     4.4542185    2.8546218   -5.3375819 
C     5.8298525    3.6688186    0.4030366 
H     5.6780966    4.6696257   -0.0595839 
H     6.8352809    3.6634124    0.8756008 
H     5.0632631    3.5345582    1.1973701 
C     8.1974694    0.5108309    0.0183965 
H     8.1517772    0.2947065   -1.0607943 
C     8.2771204    1.0824661    2.7788294 
C     1.8738898   -2.1078006    3.5548641 
C     9.4213354    0.6101299    2.1061277 
H    10.3582587    0.4673639    2.6727431 
C     8.7865132   -0.5939649   -4.2557663 
H     9.3705675   -0.0690663   -3.4630934 
H     9.1937515   -0.2667342   -5.2363324 
H     8.9953969   -1.6807554   -4.1420942 
C     2.2966504   -1.4431732    4.7171228 
H     1.5956723   -1.3444761    5.5649118 
C     9.3976840    0.3139631    0.7280625 
C     3.5932173   -0.8906957    4.8264446 
C     8.3143236    1.4064035    4.2555967 
H     7.4978581    0.8872532    4.8081110 
H     8.1780934    2.4975547    4.4345524 
H     9.2798509    1.1083434    4.7170523 
C     0.4787014   -2.6747248    3.4337449 
H    -0.0694310   -2.6283511    4.3989493 
H     0.4964280   -3.7366107    3.1003393 
H    -0.1200702   -2.1129898    2.6786105 
C    10.6208611   -0.2389101    0.0321837 
H    10.6314016   -1.3538471    0.0643090 
H    11.5605719    0.1099915    0.5127007 
H    10.6508210    0.0552259   -1.0399755 
C     4.0040567   -0.1492746    6.0782047 
H     5.0777465    0.1371071    6.0505147 
H     3.8381972   -0.7643669    6.9912885 
H     3.4101170    0.7848441    6.2068738 
C     4.0851259   -1.6843623    2.5471244 
S     2.9679656    1.4354603    1.9731326 
C     2.2490895    0.8147031    0.6490429 
As    1.4100715    0.1754268   -0.7455334 
Zr   -4.6809968    0.1715278   -0.7058672 
N    -4.7760763    2.2388048   -0.3127532 
N    -6.3317898   -0.3343146   -1.9787085 
N    -5.0411816   -0.8299035    1.1050121 
C    -5.7073748    4.4210785   -1.1193864 
H    -4.7124920    4.9140076   -1.0655370 
H    -6.4827305    5.1966750   -0.9306430 
H    -5.8472119    4.0428017   -2.1553621 
C    -5.8273855    3.2829367   -0.0799957 
C    -6.5312405    0.1036332   -3.4111662 
C    -5.6413543    1.3244627   -3.7082231 
H    -5.8514152    2.1575402   -3.0062364 
H    -5.8308329    1.6877556   -4.7422225 
H    -4.5599333    1.0736032   -3.6416927 
C    -5.7137854    3.9008914    1.3344914 
H    -5.7345522    3.1119936    2.1166854 
H    -6.5706748    4.5896107    1.5103485 
H    -4.7828968    4.4953253    1.4510164 
C    -8.0013587    0.5172323   -3.6585010 
H    -8.7008067   -0.3301392   -3.4958478 
H    -8.1229748    0.8632638   -4.7089373 
H    -8.3066987    1.3486400   -2.9863620 
C    -7.2959646   -1.2994808   -1.5363001 
C    -6.1667674   -1.0166899   -4.4161280 
H    -5.1433044   -1.4066675   -4.2248225 
H    -6.1987256   -0.6206499   -5.4561051 
H    -6.8817493   -1.8644096   -4.3633276 
C    -7.1935283   -2.6683844   -1.8847517 
H    -6.3342545   -3.0013178   -2.4872737 
C    -7.2123864    2.6309492   -0.2000446 
H    -7.3545915    2.1613140   -1.1946365 
H    -8.0078461    3.3945656   -0.0536933 
H    -7.3410141    1.8475433    0.5776746 
C    -5.4599349   -0.0441302    2.2288983 
C    -4.2891559   -2.9771193    0.1355375 
H    -4.2440849   -4.0780969    0.2854425 
H    -3.2615936   -2.6275647   -0.1019198 
H    -4.9499124   -2.7973317   -0.7398144 
C    -2.7253604    2.9018945   -1.5188850 
H    -3.2621668    2.7304600   -2.4658384 
C    -8.4072929   -0.9031578   -0.7574957 
H    -8.5137780    0.1620868   -0.5026641 
C    -4.8382076   -2.2938152    1.3999234 
C    -8.1521781   -3.6145957   -1.4728789 
C    -9.2429170   -3.1760759   -0.6965382 
H   -10.0043064   -3.9069558   -0.3721849 
C    -4.5120725    0.5541033    3.0902411 
H    -3.4415412    0.4156245    2.8681937 
C    -9.3832010   -1.8238974   -0.3278860 
C    -2.7248753    2.9611152    0.9085005 
H    -3.2463143    2.7850716    1.8609249 
C    -6.1789823   -2.9541593    1.7928769 
H    -6.9370738   -2.8322471    0.9903483 
H    -6.5843021   -2.5196220    2.7319412 
H    -6.0253222   -4.0429725    1.9666168 
C    -7.9852035   -5.0756019   -1.8242024 
H    -7.5710107   -5.2075915   -2.8477705 
H    -8.9503003   -5.6239191   -1.7687146 
H    -7.2795861   -5.5783491   -1.1218765 
C    -3.8225479   -2.5065735    2.5439241 
H    -3.6552342   -3.5963448    2.6957607 
H    -4.1860577   -2.0823420    3.5042995 
H    -2.8429635   -2.0387023    2.2990669 
C    -6.8322518    0.1356829    2.5162938 
H    -7.5713867   -0.3377981    1.8504607 
C    -4.9079634    1.3113612    4.2096519 
C    -1.3734536    3.3042975   -1.5457737 
C    -6.2856392    1.4765798    4.4578176 
H    -6.6079145    2.0732778    5.3292053 
C   -10.5478445   -1.3629351    0.5196157 
H   -10.2245399   -1.1317551    1.5620459 
H   -11.3407948   -2.1385344    0.5836222 
H   -11.0073504   -0.4345927    0.1133706 
C    -0.7270173    3.5581465   -0.3235581 
H     0.3297528    3.8787791   -0.3290321 
C    -7.2603172    0.8994457    3.6200534 
C    -1.3891075    3.3968540    0.9137039 
C    -3.8716320    1.9138402    5.1317010 
H    -3.0613563    2.4219918    4.5614759 
H    -3.3814542    1.1307355    5.7550935 
H    -4.3212988    2.6573613    5.8239752 
C    -0.6296422    3.4152835   -2.8559815 
H     0.1706428    4.1855813   -2.8109143 
H    -1.3109612    3.6677858   -3.6972381 
H    -0.1374108    2.4466859   -3.1088719 
C    -8.7342283    1.1230700    3.8722651 
H    -9.1275837    1.9545456    3.2413659 
H    -8.9342983    1.3918003    4.9319062 
H    -9.3343632    0.2192189    3.6259763 
C    -0.6566828    3.6628167    2.2086049 
H    -1.2886748    3.4242250    3.0914319 
H    -0.3540790    4.7320046    2.2891450 
H     0.2759126    3.0577686    2.2796541 
C    -3.4193562    2.7099947   -0.3027290 
S    -2.9603272   -0.7303199   -2.5526042 
C    -2.1997829   -0.4864829   -1.0964901 
As   -1.3136777   -0.2425228    0.3639165 
194
VII(As-S) Energy = -8567.049254438
Zr    4.2796624   -0.0802210    0.6508953 
N     4.9448342    1.4775539    1.8883429 
N     5.0435069   -1.9359417    1.3916726 
N     5.2057563    0.2161734   -1.2086794 
C     5.8185513    2.0401180    4.1681532 
H     5.0351181    2.8130191    4.3246199 
H     6.7235144    2.3524375    4.7354247 
H     5.4537217    1.0859745    4.6070248 
C     6.1591218    1.8795602    2.6687561 
C     4.7503953   -2.5594887    2.7367305 
C     4.0000880   -1.5393884    3.6073042 
H     4.5988368   -0.6167616    3.7569159 
H     3.7788965   -1.9741175    4.6066127 
H     3.0201948   -1.2610917    3.1522081 
C     6.7438176    3.2168620    2.1549304 
H     6.9664802    3.1638883    1.0676566 
H     7.6911441    3.4418561    2.6947507 
H     6.0497363    4.0650235    2.3360473 
C     6.0551267   -2.9564998    3.4678672 
H     6.6309904   -3.7155785    2.8968276 
H     5.8085258   -3.3929962    4.4609689 
H     6.7145786   -2.0779456    3.6360265 
C     5.9052413   -2.7357244    0.5664059 
C     3.8747261   -3.8272908    2.5998299 
H     2.9470743   -3.6033690    2.0286190 
H     3.5837393   -4.1975794    3.6083592 
H     4.4195433   -4.6488785    2.0885265 
C     5.4084597   -3.8231068   -0.1913358 
H     4.3299388   -4.0437914   -0.1598828 
C     7.2336360    0.7950294    2.5075547 
H     6.8662420   -0.1903608    2.8601227 
H     8.1384251    1.0616808    3.0970943 
H     7.5331860    0.6988370    1.4421352 
C     6.2036209    1.2405648   -1.3222319 
C     3.7418338   -1.4877288   -2.2555141 
H     3.5722124   -2.1026800   -3.1669905 
H     2.7882395   -0.9722915   -2.0146295 
H     3.9929067   -2.1937318   -1.4347135 
C     2.7382272    2.0649699    2.8321316 
H     2.8022276    1.1692188    3.4702376 
C     7.2933758   -2.4735851    0.5105429 
H     7.6944832   -1.6453609    1.1144083 
C     4.8818897   -0.4856044   -2.5049350 
C     6.2544286   -4.6194842   -0.9881319 
C     7.6313582   -4.3225141   -1.0163985 
H     8.3053788   -4.9434990   -1.6322351 
C     5.8455602    2.5682328   -1.6466350 
H     4.7791833    2.8003193   -1.7970119 
C     8.1671689   -3.2523458   -0.2739628 
C     3.7391875    3.5399120    1.1799799 
H     4.5670703    3.7668196    0.4921661 
C     6.1210027   -1.2463482   -3.0290657 
H     6.4800403   -1.9906682   -2.2865573 
H     6.9550613   -0.5503624   -3.2638532 
H     5.8617008   -1.7859095   -3.9676151 
C     5.6860643   -5.7433684   -1.8244453 
H     4.8532554   -6.2636642   -1.3028885 
H     6.4612315   -6.4986356   -2.0772478 
H     5.2756882   -5.3581212   -2.7872553 
C     4.4107100    0.5148057   -3.5837441 
H     4.1216734   -0.0411223   -4.5037677 
H     5.2119247    1.2323501   -3.8622384 
H     3.5250510    1.0869672   -3.2303869 
C     7.5731760    0.9426655   -1.1353998 
H     7.8550519   -0.0957268   -0.8988686 
C     6.8161741    3.5808545   -1.7795929 
C     1.5900823    2.8817071    2.8925167 
C     8.1696837    3.2489662   -1.5714172 
H     8.9379304    4.0363449   -1.6669548 
C     9.6446294   -2.9321378   -0.3225472 
H     9.8382433   -1.9929484   -0.8925139 
H    10.2232583   -3.7428623   -0.8148166 
H    10.0652627   -2.7812065    0.6965201 
C     1.5552011    4.0396537    2.0960636 
H     0.6650487    4.6921682    2.1380741 
C     8.5655997    1.9363858   -1.2454952 
C     2.6194127    4.3845982    1.2347367 
C     6.4061487    4.9881727   -2.1514133 
H     5.5896369    5.3640212   -1.4935960 
H     6.0220194    5.0349318   -3.1962720 
H     7.2582435    5.6969136   -2.0757418 
C     0.4177465    2.4919421    3.7606647 
H    -0.2038761    3.3724590    4.0319169 
H     0.7482665    1.9964919    4.6996716 
H    -0.2416456    1.7709221    3.2219592 
C    10.0173457    1.6081127   -0.9786182 
H    10.2484000    1.6699022    0.1109775 
H    10.7010894    2.3138498   -1.4981130 
H    10.2728360    0.5759364   -1.3053613 
C     2.5205336    5.6042554    0.3476530 
H     3.5099108    5.8886165   -0.0720340 
H     2.1136100    6.4818954    0.8970506 
H     1.8367903    5.4151404   -0.5126452 
C     3.8193643    2.3671926    1.9727342 
S     1.6857442    1.3357011   -0.6288935 
C     1.8672695   -0.0483935    0.2426674 
As    1.1518304   -1.3990665    1.0937675 
Zr   -4.4828606   -0.7214990    0.1191277 
N    -4.5583547   -1.2422909   -1.9164583 
N    -5.9395220   -1.8646373    1.1715386 
N    -5.1244736    1.2769585    0.2776121 
C    -5.2778335   -3.0007295   -3.5542524 
H    -4.2821226   -3.0152684   -4.0479050 
H    -6.0418591   -3.2597795   -4.3207522 
H    -5.2883433   -3.7971927   -2.7785411 
C    -5.5847367   -1.6130675   -2.9451253 
C    -5.9123652   -3.3647319    1.3580623 
C    -4.9182177   -3.9859036    0.3615261 
H    -5.1916179   -3.7450595   -0.6864887 
H    -4.9137802   -5.0926651    0.4709355 
H    -3.8769538   -3.6361630    0.5445876 
C    -5.6315724   -0.5764776   -4.0931406 
H    -5.8124976    0.4464286   -3.6988194 
H    -6.4571878   -0.8317798   -4.7951067 
H    -4.6879241   -0.5705743   -4.6791456 
C    -7.3060521   -3.9830141    1.0986096 
H    -8.0659292   -3.5997719    1.8125411 
H    -7.2555250   -5.0883084    1.2160254 
H    -7.6621553   -3.7644899    0.0683398 
C    -6.9955860   -1.2157435    1.8956969 
C    -5.4648129   -3.7517268    2.7882078 
H    -4.4920952   -3.2755912    3.0416342 
H    -5.3422400   -4.8557715    2.8622798 
H    -6.2153404   -3.4512167    3.5492317 
C    -6.8857289   -0.9382959    3.2797714 
H    -5.9545134   -1.2041603    3.8035873 
C    -6.9699277   -1.6507611   -2.2825425 
H    -7.0032582   -2.3858362   -1.4523700 
H    -7.7420884   -1.9340567   -3.0316216 
H    -7.2362044   -0.6509963   -1.8772624 
C    -5.6988879    1.8907626   -0.8839176 
C    -4.2777542    1.4105510    2.5888088 
H    -4.2545028    2.0141639    3.5226829 
H    -3.2244151    1.1934996    2.3031516 
H    -4.7957877    0.4579542    2.8331728 
C    -2.3502549   -2.3384210   -2.1207488 
H    -2.7646758   -3.2099995   -1.5896133 
C    -8.2014694   -0.8616427    1.2483529 
H    -8.3097908   -1.0969921    0.1784339 
C    -5.0125774    2.1787278    1.4776089 
C    -7.9288660   -0.3237224    3.9995889 
C    -9.1120889    0.0159621    3.3145129 
H    -9.9388249    0.4946067    3.8682371 
C    -4.8875468    2.5726654   -1.8193146 
H    -3.8010401    2.6116534   -1.6394202 
C    -9.2636205   -0.2438884    1.9386497 
C    -2.6561166   -0.1269817   -3.0750468 
H    -3.3015741    0.7458990   -3.2550434 
C    -6.4176372    2.5889495    1.9751285 
H    -7.0330404    1.6989046    2.2245240 
H    -6.9569612    3.1871059    1.2091134 
H    -6.3266252    3.2191617    2.8883301 
C    -7.7601023    0.0026077    5.4661098 
H    -7.1758820   -0.7803038    5.9972723 
H    -8.7408053    0.1091499    5.9781213 
H    -7.2119764    0.9644244    5.6015410 
C    -4.2081164    3.4582301    1.1595424 
H    -4.1086888    4.0737903    2.0814809 
H    -4.7100718    4.0817016    0.3889571 
H    -3.1855745    3.2059273    0.8007437 
C    -7.0922989    1.8445349   -1.1165992 
H    -7.7274524    1.3239976   -0.3820512 
C    -5.4358195    3.1915283   -2.9588030 
C    -1.0031696   -2.3507992   -2.5354460 
C    -6.8282033    3.1113665   -3.1643450 
H    -7.2687322    3.5850276   -4.0592397 
C   -10.5327851    0.1370813    1.2094556 
H   -10.3606213    0.9920289    0.5141078 
H   -11.3350210    0.4406760    1.9156262 
H   -10.9198499   -0.7044671    0.5927306 
C    -0.5127027   -1.2396540   -3.2446633 
H     0.5413855   -1.2345766   -3.5736656 
C    -7.6697542    2.4396125   -2.2562436 
C    -1.3225776   -0.1186179   -3.5204480 
C    -4.5466124    3.9408225   -3.9256132 
H    -3.6114266    3.3772688   -4.1434024 
H    -4.2373750    4.9270086   -3.5080458 
H    -5.0621452    4.1358403   -4.8902914 
C    -0.1020661   -3.5126907   -2.1908758 
H     0.6571963   -3.6936586   -2.9828438 
H    -0.6790078   -4.4503561   -2.0379537 
H     0.4540331   -3.3038818   -1.2455421 
C    -9.1548683    2.3205655   -2.5144791 
H    -9.4053980    1.3309567   -2.9640732 
H    -9.5141757    3.1018370   -3.2184290 
H    -9.7438582    2.4059757   -1.5743815 
C    -0.7400765    1.0881482   -4.2180168 
H    -1.5245875    1.8318481   -4.4779415 
H    -0.2096618    0.8053528   -5.1546732 
H     0.0063320    1.5949576   -3.5627471 
C    -3.1967647   -1.2358000   -2.3760023 
S    -2.4191699   -1.5901513    1.4977131 
C    -1.5784672   -0.3391646    0.7171542 
As   -1.2699271    1.1346317   -0.1428903 
194
VIII(As-S) Energy = -8567.119913949
Zr    0.0488875   -0.6353473    4.2779706 
N    -1.5420725   -1.8137026    4.9842971 
N     1.9613541   -1.3000464    4.9430998 
N    -0.2761047    1.3285233    4.9551069 
C    -2.0969976   -4.0424837    5.9764905 
H    -2.8766263   -4.2388885    5.2085260 
H    -2.3999045   -4.5652662    6.9111308 
H    -1.1443187   -4.4958597    5.6243626 
C    -1.9345353   -2.5271724    6.2352128 
C     2.5467524   -2.6560657    4.6569336 
C     1.4766942   -3.5053865    3.9500392 
H     0.5728808   -3.6288351    4.5849148 
H     1.8728957   -4.5184708    3.7199374 
H     1.1746732   -3.0558212    2.9747974 
C    -3.2635067   -1.9742300    6.8013691 
H    -3.1945871   -0.8784620    6.9756819 
H    -3.4981464   -2.4697651    7.7703935 
H    -4.1128503   -2.1705580    6.1122164 
C     2.9591457   -3.3702929    5.9638724 
H     3.7388181   -2.7974112    6.5106238 
H     3.3728352   -4.3777166    5.7354074 
H     2.0895387   -3.5021523    6.6440402 
C     2.7780785   -0.4441672    5.7492424 
C     3.7850506   -2.5659131    3.7344544 
H     3.5391945   -2.0222856    2.7959090 
H     4.1317007   -3.5882701    3.4622537 
H     4.6317675   -2.0513320    4.2359368 
C     3.8687582    0.2779272    5.2049269 
H     4.0871948    0.1804556    4.1299998 
C    -0.8321893   -2.3090537    7.2835188 
H     0.1478416   -2.6842269    6.9194311 
H    -1.0811330   -2.8467068    8.2249362 
H    -0.7287319   -1.2284384    7.5230097 
C    -1.2928692    1.5298325    5.9445730 
C     1.4794715    2.2224723    3.4452621 
H     2.1039833    3.1134632    3.2124679 
H     0.9873250    1.8951143    2.5065561 
H     2.1727928    1.4228237    3.7835933 
C    -2.1729179   -2.8549460    2.8300470 
H    -1.3084761   -3.5301406    2.9315391 
C     2.5129710   -0.2919174    7.1295585 
H     1.6826181   -0.8672268    7.5685686 
C     0.4536082    2.5783521    4.5345904 
C     4.6634740    1.1287807    5.9964272 
C     4.3611436    1.2540424    7.3676200 
H     4.9802991    1.9151119    7.9991426 
C    -2.6146361    1.8712316    5.5786660 
H    -2.8517175    1.9758418    4.5077559 
C     3.2882652    0.5523875    7.9495999 
C    -3.5574402   -1.0717998    3.7283445 
H    -3.7574728   -0.3380150    4.5235094 
C     1.1984280    3.1991951    5.7380788 
H     1.9321231    2.4818785    6.1657693 
H     0.4926056    3.5034230    6.5408457 
H     1.7501679    4.1096953    5.4128736 
C     5.7893073    1.9242697    5.3751233 
H     6.2829328    1.3636020    4.5516442 
H     6.5651396    2.1919361    6.1247317 
H     5.4123539    2.8787295    4.9381192 
C    -0.5224416    3.6235244    3.9481175 
H     0.0493314    4.5072670    3.5854308 
H    -1.2502396    3.9828040    4.7068825 
H    -1.0857419    3.1989154    3.0880208 
C    -0.9931716    1.4005063    7.3205109 
H     0.0421087    1.1539928    7.6073209 
C    -3.6183558    2.0721601    6.5468853 
C    -2.9798910   -2.9277413    1.6776329 
C    -3.2838583    1.9189346    7.9073090 
H    -4.0643656    2.0693569    8.6737223 
C     2.9608753    0.7005951    9.4185941 
H     2.0037617    1.2538352    9.5674436 
H     3.7542961    1.2574764    9.9613531 
H     2.8387088   -0.2894857    9.9119347 
C    -4.0911196   -2.0692029    1.5877608 
H    -4.7343479   -2.1173571    0.6911482 
C    -1.9768696    1.5816048    8.3118776 
C    -4.3952731   -1.1367037    2.6011475 
C    -5.0186410    2.4600200    6.1274071 
H    -5.4064655    1.7908512    5.3260815 
H    -5.0463641    3.4966420    5.7194356 
H    -5.7288931    2.4175345    6.9805652 
C    -2.6236755   -3.8661639    0.5487590 
H    -3.5097269   -4.1170804   -0.0735525 
H    -2.1825866   -4.8148879    0.9250830 
H    -1.8666124   -3.3970908   -0.1231727 
C    -1.6411004    1.3801601    9.7721828 
H    -1.7063229    0.3027868   10.0538157 
H    -2.3387224    1.9354520   10.4356553 
H    -0.6050798    1.7126880   10.0041299 
C    -5.5625785   -0.1896052    2.4440151 
H    -5.8736418    0.2452288    3.4187132 
H    -6.4452151   -0.6949256    1.9938527 
H    -5.2966555    0.6598704    1.7721136 
C    -2.4325841   -1.9233636    3.8637992 
S    -1.2649253    0.4463575    1.3448770 
C     0.0456053   -0.4739955    1.9692118 
As    1.2527504   -1.2790349    0.8125786 
Zr    0.6919455   -0.0247557   -4.4255796 
N     1.4329082    1.9351306   -4.4797126 
N     1.6600911   -1.3292217   -5.7768277 
N    -1.3704719    0.0435473   -4.8637857 
C     3.3748889    3.3397193   -5.2104919 
H     3.4488230    3.8434171   -4.2222928 
H     3.7287162    4.0559121   -5.9853539 
H     4.0680011    2.4699729   -5.2055852 
C     1.9235610    2.9005688   -5.5098841 
C     3.1247035   -1.6857116   -5.7420467 
C     3.8482798   -0.7384686   -4.7679824 
H     3.7452826    0.3226852   -5.0797149 
H     4.9331301   -0.9807834   -4.7367917 
H     3.4607596   -0.8458893   -3.7287690 
C     1.0264828    4.1590096   -5.5669799 
H    -0.0335121    3.8827473   -5.7544994 
H     1.3652297    4.8295385   -6.3887731 
H     1.0792687    4.7390176   -4.6206666 
C     3.7632260   -1.5373387   -7.1405431 
H     3.2904088   -2.2181513   -7.8805158 
H     4.8467233   -1.7856489   -7.0913904 
H     3.6660324   -0.4964331   -7.5198101 
C     0.8958306   -2.0035497   -6.7832412 
C     3.3328286   -3.1359966   -5.2461690 
H     2.8396050   -3.2891250   -4.2609665 
H     4.4197688   -3.3453878   -5.1281131 
H     2.9287642   -3.8776038   -5.9671247 
C     0.4295992   -3.3279729   -6.6026013 
H     0.6495198   -3.8442600   -5.6552664 
C     1.8792597    2.2099546   -6.8829382 
H     2.5217476    1.3040988   -6.9012793 
H     2.2371773    2.9043684   -7.6747833 
H     0.8393276    1.9092382   -7.1370594 
C    -1.8473239    1.2632997   -5.4491179 
C    -1.8161606   -2.2237251   -3.9591670 
H    -2.5548950   -3.0541232   -3.9123708 
H    -1.5454286   -1.9504865   -2.9154863 
H    -0.9102582   -2.6179147   -4.4673191 
C     2.5399145    2.0371821   -2.2658097 
H     3.3583137    1.4239681   -2.6753423 
C     0.5903596   -1.3541190   -8.0008919 
H     0.9684175   -0.3310678   -8.1569227 
C    -2.4193195   -1.0311926   -4.7179162 
C    -0.3195475   -3.9890490   -7.5947944 
C    -0.6032870   -3.3054035   -8.7943707 
H    -1.1876284   -3.8148021   -9.5805639 
C    -2.4229172    2.2820792   -4.6553247 
H    -2.4927484    2.1222204   -3.5674723 
C    -0.1596712   -1.9867839   -9.0122611 
C     0.4120699    3.1695988   -2.5747983 
H    -0.4395347    3.4231632   -3.2236884 
C    -2.8964094   -1.5037685   -6.1104087 
H    -2.0485368   -1.8904805   -6.7145908 
H    -3.3828755   -0.6774073   -6.6724084 
H    -3.6460750   -2.3191108   -5.9984027 
C    -0.8468416   -5.3852421   -7.3540683 
H    -0.1351967   -5.9960695   -6.7569412 
H    -1.0454515   -5.9192034   -8.3083613 
H    -1.8065071   -5.3575088   -6.7865154 
C    -3.6434242   -0.5290852   -3.9198106 
H    -4.3692368   -1.3633683   -3.7937351 
H    -4.1695664    0.2988147   -4.4412762 
H    -3.3428116   -0.1777512   -2.9084443 
C    -1.7657440    1.4704468   -6.8451237 
H    -1.3359611    0.6684725   -7.4674724 
C    -2.8989029    3.4787132   -5.2245205 
C     2.5974848    2.4722170   -0.9277505 
C    -2.7869964    3.6539534   -6.6193236 
H    -3.1511855    4.5913968   -7.0751245 
C    -0.4815025   -1.2540632  -10.2953376 
H    -1.1862163   -0.4089730  -10.1136827 
H    -0.9528018   -1.9260313  -11.0439122 
H     0.4321332   -0.8160229  -10.7559973 
C     1.5548289    3.2857804   -0.4444140 
H     1.5926182    3.6414676    0.5999798 
C    -2.2219501    2.6618739   -7.4438401 
C     0.4513196    3.6356012   -1.2474807 
C    -3.5356764    4.5401210   -4.3555768 
H    -2.9583294    4.7025480   -3.4176705 
H    -4.5670963    4.2471453   -4.0508469 
H    -3.6102013    5.5138574   -4.8853857 
C     3.7322470    2.0466274   -0.0259116 
H     3.9391044    2.8047931    0.7604933 
H     4.6693834    1.8710278   -0.5973635 
H     3.4773144    1.0926541    0.4942277 
C    -2.0704584    2.8764156   -8.9327462 
H    -1.0292045    3.1824476   -9.1901136 
H    -2.7497868    3.6729545   -9.3053522 
H    -2.2835593    1.9458459   -9.5046367 
C    -0.6877079    4.4415179   -0.6683404 
H    -1.3638029    4.8291680   -1.4610417 
H    -0.3190580    5.3069949   -0.0743063 
H    -1.3012861    3.8138624    0.0200486 
C     1.4599150    2.3798393   -3.1144883 
S     1.2255277   -1.3887797   -2.3132027 
C     0.4494422   -0.7531973   -0.8555693 
As   -1.0920964    0.2889590   -0.9016955 
194
I(As-As) Energy = -8567.057869602
Zr    9.9327101    0.7580093    0.0575092 
N    10.2194615    1.1642468   -1.9607807 
N    11.3059955    1.8235554    1.2520708 
N    10.2644798   -1.3093054    0.2901987 
C    11.0538504    2.7662239   -3.7006210 
H    10.0762624    2.8109553   -4.2280060 
H    11.8524854    2.9309469   -4.4576227 
H    11.0958159    3.6054189   -2.9715740 
C    11.2589337    1.4050609   -2.9994674 
C    11.3706232    3.3281842    1.3491844 
C    10.4154741    3.9303399    0.3029115 
H    10.7010065    3.6254646   -0.7273482 
H    10.4464921    5.0408110    0.3494928 
H     9.3597502    3.6247212    0.4896872 
C    11.2149086    0.2801276   -4.0589522 
H    11.3771292   -0.7133776   -3.5875352 
H    12.0076703    0.4403541   -4.8237456 
H    10.2361616    0.2630191   -4.5868881 
C    12.8008645    3.8371736    1.0640529 
H    13.5301134    3.4382918    1.8014523 
H    12.8273122    4.9479423    1.1261608 
H    13.1405687    3.5410458    0.0474448 
C    12.2250957    1.1224592    2.0987952 
C    10.9348989    3.8210831    2.7471361 
H     9.9196923    3.4455539    3.0032593 
H    10.9115616    4.9338766    2.7638632 
H    11.6448862    3.4928801    3.5356802 
C    11.9265596    0.8708437    3.4584668 
H    10.9646726    1.2221319    3.8650752 
C    12.6349616    1.3957753   -2.3150664 
H    12.7081625    2.1990568   -1.5513515 
H    13.4390980    1.5562692   -3.0665072 
H    12.8171725    0.4192330   -1.8168355 
C    10.9460901   -2.0329009   -0.7412779 
C     9.1232429   -1.2153821    2.4711440 
H     8.9355482   -1.7418429    3.4319904 
H     8.1369188   -0.9126988    2.0588511 
H     9.7002034   -0.2979155    2.7248370 
C     8.0803761    2.3555821   -2.3972575 
H     8.5780291    3.3053149   -2.1452034 
C    13.4649469    0.6682083    1.5938281 
H    13.7130667    0.8867068    0.5425378 
C     9.8895673   -2.1242279    1.4998847 
C    12.8223284    0.1747069    4.2934561 
C    14.0447186   -0.2682417    3.7502116 
H    14.7572316   -0.8099204    4.3968487 
C    10.2444790   -2.8185772   -1.6869923 
H     9.1474722   -2.8791528   -1.6170602 
C    14.3822582   -0.0310836    2.4030482 
C     8.1867692   -0.0596527   -2.6772628 
H     8.7849338   -0.9828240   -2.6770639 
C    11.1626323   -2.6633920    2.1888270 
H    11.8311975   -1.8316068    2.4985396 
H    11.7313560   -3.3384568    1.5130297 
H    10.8869563   -3.2469720    3.0957300 
C    12.4561842   -0.1175256    5.7308117 
H    11.9341938    0.7427018    6.2039244 
H    13.3523955   -0.3578864    6.3422557 
H    11.7655760   -0.9904123    5.7980676 
C     8.9700468   -3.3111461    1.1368535 
H     8.6447273   -3.8252511    2.0687258 
H     9.4871949   -4.0620654    0.5025120 
H     8.0594741   -2.9592921    0.6033481 
C    12.3545629   -1.9850450   -0.8336416 
H    12.9049265   -1.4023965   -0.0770407 
C    10.9130504   -3.5171460   -2.7092427 
C     6.7109468    2.3481184   -2.7181852 
C    12.3183911   -3.4230490   -2.7827442 
H    12.8537991   -3.9585627   -3.5863567 
C    15.6921141   -0.5220166    1.8287843 
H    15.5379757   -1.4019235    1.1608402 
H    16.3984192   -0.8336720    2.6276180 
H    16.1902050    0.2621964    1.2165785 
C     6.1000168    1.1133403   -3.0187557 
H     5.0243220    1.0970995   -3.2680404 
C    13.0538402   -2.6654760   -1.8520485 
C     6.8156723   -0.0993437   -2.9978051 
C    10.1391518   -4.3685931   -3.6905630 
H     9.1346912   -3.9397818   -3.9028111 
H     9.9755138   -5.3966111   -3.2909543 
H    10.6785626   -4.4750153   -4.6563973 
C     5.9066156    3.6252586   -2.6745754 
H     4.9708046    3.5436953   -3.2678153 
H     6.4886037    4.4914182   -3.0582541 
H     5.6168959    3.8649517   -1.6248988 
C    14.5581425   -2.5526624   -1.9519250 
H    14.8609871   -1.5520708   -2.3398812 
H    14.9835542   -3.3172795   -2.6365395 
H    15.0442945   -2.6721492   -0.9579014 
C     6.1284109   -1.4157436   -3.2779080 
H     6.8389321   -2.1719819   -3.6777754 
H     5.2985510   -1.2991884   -4.0081121 
H     5.6863126   -1.8401613   -2.3461873 
C     8.8416106    1.1584742   -2.3659853 
S     7.5048744    1.5470462    0.7393700 
C     7.4603535    1.7471888    2.3976099 
As    7.2945962    1.9842206    4.0710334 
Zr   -9.8767615    0.3537792    0.5860213 
N   -10.2220048   -1.1363029    1.9943015 
N   -11.0971141    2.0346541    0.9492753 
N   -10.3621263   -0.4769973   -1.2891758 
C   -11.0114892   -1.7553474    4.2958562 
H   -10.0603521   -2.2649032    4.5630364 
H   -11.8314899   -2.2594312    4.8543787 
H   -10.9546307   -0.7019966    4.6482496 
C   -11.2848423   -1.8244979    2.7765010 
C   -11.0449292    2.8847669    2.1947373 
C   -10.1096587    2.2103885    3.2138378 
H   -10.4777498    1.1992175    3.4925260 
H   -10.0507671    2.8197367    4.1420293 
H    -9.0721480    2.1182190    2.8165881 
C   -11.3672649   -3.3081024    2.3484637 
H   -11.5843709   -3.3942386    1.2617753 
H   -12.1741699   -3.8290802    2.9110702 
H   -10.4125619   -3.8391330    2.5581925 
C   -12.4478162    3.0242941    2.8272701 
H   -13.1599468    3.5219387    2.1347107 
H   -12.3869784    3.6390588    3.7526619 
H   -12.8677980    2.0317491    3.1007636 
C   -12.0093980    2.4917212   -0.0570143 
C   -10.4938354    4.2956214    1.8877195 
H    -9.4937290    4.2357465    1.4048987 
H   -10.3917823    4.8744981    2.8332284 
H   -11.1767367    4.8649109    1.2218932 
C   -11.6373406    3.4933209   -0.9842975 
H   -10.6233667    3.9210264   -0.9252363 
C   -12.6270099   -1.1373698    2.4762887 
H   -12.6087096   -0.0703159    2.7849108 
H   -13.4495969   -1.6445643    3.0269524 
H   -12.8565832   -1.1854076    1.3899428 
C   -11.1713365   -1.6582802   -1.3403908 
C    -9.0849656    1.3162863   -2.3917894 
H    -8.8806710    1.8438246   -3.3487095 
H    -8.1051039    1.0272758   -1.9548295 
H    -9.5670060    2.0627498   -1.7212534 
C    -8.0282172   -1.0757516    3.1726203 
H    -8.4534368   -0.3673097    3.9006811 
C   -13.3152422    1.9571496   -0.1417755 
H   -13.6183871    1.1962309    0.5956849 
C    -9.9833068    0.0952721   -2.6296120 
C   -12.5256698    3.9428182   -1.9804274 
C   -13.8164430    3.3798988   -2.0362324 
H   -14.5240161    3.7284418   -2.8089134 
C   -10.6056862   -2.9397934   -1.5468916 
H    -9.5163954   -3.0235630   -1.6819512 
C   -14.2280930    2.3871400   -1.1256168 
C    -8.2982229   -2.4717013    1.1972184 
H    -8.9552132   -2.8829848    0.4164195 
C   -11.2517714    0.5264621   -3.3981696 
H   -11.8262174    1.2862446   -2.8254825 
H   -11.9182286   -0.3411319   -3.5958979 
H   -10.9706774    0.9674803   -4.3806490 
C   -12.0850826    4.9791983   -2.9888000 
H   -11.4297608    5.7489344   -2.5260816 
H   -12.9530010    5.4951847   -3.4531623 
H   -11.4994232    4.5105146   -3.8138708 
C    -9.1909368   -0.9161145   -3.4872562 
H    -8.8533195   -0.4219857   -4.4254416 
H    -9.8070013   -1.7946348   -3.7744830 
H    -8.2882177   -1.2756885   -2.9453081 
C   -12.5727658   -1.5692591   -1.1908874 
H   -13.0188783   -0.5691288   -1.0660227 
C   -11.3985391   -4.1013675   -1.5812748 
C    -6.6739579   -1.4414332    3.2640690 
C   -12.7918416   -3.9724852   -1.4016861 
H   -13.4238376   -4.8776313   -1.4159933 
C   -15.6122384    1.7826940   -1.2021643 
H   -15.5779460    0.7391247   -1.5948713 
H   -16.2775678    2.3669181   -1.8730848 
H   -16.0928251    1.7328855   -0.1999343 
C    -6.1521241   -2.3308697    2.3009716 
H    -5.0877711   -2.6188253    2.3621684 
C   -13.3947917   -2.7154222   -1.2101360 
C    -6.9421369   -2.8513395    1.2591943 
C   -10.7716224   -5.4554012   -1.8273668 
H    -9.7305466   -5.5025106   -1.4388976 
H   -10.7236203   -5.6848445   -2.9175535 
H   -11.3548730   -6.2709009   -1.3477178 
C    -5.7862940   -0.8384567    4.3266392 
H    -4.8955536   -1.4715125    4.5269800 
H    -6.3319849   -0.6906545    5.2836532 
H    -5.4180436    0.1626536    4.0017107 
C   -14.8864826   -2.5884097   -0.9991371 
H   -15.1237277   -2.3613638    0.0663727 
H   -15.4211980   -3.5245386   -1.2672809 
H   -15.3163056   -1.7607093   -1.6067654 
C    -6.3505455   -3.7622535    0.2094646 
H    -7.1070861   -4.4727439   -0.1902285 
H    -5.4980597   -4.3522727    0.6095782 
H    -5.9644986   -3.1730175   -0.6552540 
C    -8.8640729   -1.5777170    2.1406932 
S    -7.3713164    1.1593260    0.8104870 
C    -7.2340951    2.6710658    0.1129704 
As   -6.9713900    4.2049694   -0.5674542 
194
II(As-As) Energy = -8567.051051669
Zr    9.9316792    0.7490523    0.1264665 
N    10.1769582    1.1510444   -1.9052810 
N    11.3382563    1.8417486    1.2749999 
N    10.3075703   -1.2965974    0.3733712 
C    11.0598499    2.7473609   -3.6252832 
H    10.0880199    2.7940727   -4.1627791 
H    11.8685635    2.9058438   -4.3727885 
H    11.0950720    3.5894128   -2.8996228 
C    11.2490671    1.3865040   -2.9178802 
C    11.3875221    3.3467353    1.3724565 
C    10.4729532    3.9467113    0.2899559 
H    10.7825885    3.6243270   -0.7269006 
H    10.5177339    5.0573403    0.3245987 
H     9.4077766    3.6610246    0.4533485 
C    11.2383472    0.2654424   -3.9828544 
H    11.3618685   -0.7325628   -3.5094762 
H    12.0722515    0.4173222   -4.7043349 
H    10.2897827    0.2659728   -4.5624636 
C    12.8257471    3.8654003    1.1465538 
H    13.5264080    3.4755650    1.9157257 
H    12.8429234    4.9765529    1.2022874 
H    13.2118242    3.5655726    0.1477016 
C    12.2863953    1.1591003    2.1056121 
C    10.8887251    3.8442199    2.7491493 
H     9.8714505    3.4493382    2.9642764 
H    10.8398328    4.9563341    2.7563327 
H    11.5721334    3.5380868    3.5689469 
C    12.0459016    0.9520535    3.4850235 
H    11.1039784    1.3180549    3.9222514 
C    12.6080480    1.3736971   -2.2018388 
H    12.6637508    2.1682723   -1.4281433 
H    13.4285460    1.5416581   -2.9336289 
H    12.7809365    0.3918352   -1.7105918 
C    10.9310758   -2.0363446   -0.6826490 
C     9.3161259   -1.1510282    2.6143602 
H     9.1692916   -1.6567177    3.5936503 
H     8.3074355   -0.8529846    2.2555393 
H     9.9182172   -0.2378614    2.8208133 
C     8.0590389    2.3658940   -2.3453045 
H     8.5401593    3.2902029   -1.9869656 
C    13.5029205    0.6793191    1.5683167 
H    13.7117818    0.8610509    0.5020925 
C    10.0241628   -2.0847022    1.6243970 
C    12.9700152    0.2782437    4.3063603 
C    14.1679435   -0.1886384    3.7300793 
H    14.9030367   -0.7141235    4.3645143 
C    10.1643740   -2.7722745   -1.6142871 
H     9.0677747   -2.7713201   -1.5110885 
C    14.4501411    0.0030338    2.3633181 
C     8.1925386   -0.0090039   -2.8509204 
H     8.7875752   -0.9334872   -2.8940072 
C    11.3365437   -2.6078679    2.2488208 
H    12.0254796   -1.7716768    2.4947894 
H    11.8612539   -3.3076420    1.5630083 
H    11.1123870   -3.1619415    3.1877636 
C    12.6542082    0.0266464    5.7630049 
H    12.1198945    0.8872108    6.2216162 
H    13.5737559   -0.1663738    6.3562298 
H    11.9929111   -0.8637236    5.8798613 
C     9.0902390   -3.2803464    1.3356773 
H     8.8442108   -3.7987005    2.2891457 
H     9.5662696   -4.0240613    0.6613421 
H     8.1375352   -2.9390902    0.8742635 
C    12.3376388   -2.0575766   -0.8077557 
H    12.9353965   -1.5049919   -0.0647925 
C    10.7713104   -3.4942498   -2.6594851 
C     6.7031165    2.3876938   -2.7255291 
C    12.1774286   -3.4757133   -2.7637798 
H    12.6640828   -4.0332272   -3.5830693 
C    15.7336671   -0.5142497    1.7533657 
H    15.5479370   -1.4113880    1.1169368 
H    16.4678175   -0.8088540    2.5334693 
H    16.2137452    0.2485083    1.1009753 
C     6.1202685    1.1930496   -3.1874653 
H     5.0595490    1.1996995   -3.4951503 
C    12.9753854   -2.7660931   -1.8455274 
C     6.8484135   -0.0125807   -3.2642500 
C     9.9273665   -4.2872726   -3.6316663 
H     9.0014900   -3.7370928   -3.9129872 
H     9.6036387   -5.2570786   -3.1873913 
H    10.4849538   -4.5202345   -4.5639732 
C     5.8862323    3.6486812   -2.5759732 
H     4.9463604    3.6044167   -3.1667652 
H     6.4549136    4.5503583   -2.8926481 
H     5.6028101    3.7992961   -1.5080800 
C    14.4807403   -2.7304232   -1.9798143 
H    14.8217751   -1.7664255   -2.4249163 
H    14.8557189   -3.5476650   -2.6323683 
H    14.9813070   -2.8224833   -0.9901401 
C     6.1866808   -1.2787604   -3.7586032 
H     6.9357064   -2.0601117   -4.0123890 
H     5.5693357   -1.0884590   -4.6644035 
H     5.5055786   -1.7065774   -2.9871247 
C     8.8191098    1.1718096   -2.3789191 
S     7.5061514    1.6173014    0.7287691 
C     6.6707213    0.9750011    2.0196051 
As    5.6580516    0.3836362    3.2475207 
Zr   -9.8767615    0.3537792    0.5860213 
N   -10.2220048   -1.1363029    1.9943015 
N   -11.0971141    2.0346541    0.9492753 
N   -10.3621263   -0.4769973   -1.2891758 
C   -11.0114892   -1.7553474    4.2958562 
H   -10.0603521   -2.2649032    4.5630364 
H   -11.8314899   -2.2594312    4.8543787 
H   -10.9546307   -0.7019966    4.6482496 
C   -11.2848423   -1.8244979    2.7765010 
C   -11.0449292    2.8847669    2.1947373 
C   -10.1096587    2.2103885    3.2138378 
H   -10.4777498    1.1992175    3.4925260 
H   -10.0507671    2.8197367    4.1420293 
H    -9.0721480    2.1182190    2.8165881 
C   -11.3672649   -3.3081024    2.3484637 
H   -11.5843709   -3.3942386    1.2617753 
H   -12.1741699   -3.8290802    2.9110702 
H   -10.4125619   -3.8391330    2.5581925 
C   -12.4478162    3.0242941    2.8272701 
H   -13.1599468    3.5219387    2.1347107 
H   -12.3869784    3.6390588    3.7526619 
H   -12.8677980    2.0317491    3.1007636 
C   -12.0093980    2.4917212   -0.0570143 
C   -10.4938354    4.2956214    1.8877195 
H    -9.4937290    4.2357465    1.4048987 
H   -10.3917823    4.8744981    2.8332284 
H   -11.1767367    4.8649109    1.2218932 
C   -11.6373406    3.4933209   -0.9842975 
H   -10.6233667    3.9210264   -0.9252363 
C   -12.6270099   -1.1373698    2.4762887 
H   -12.6087096   -0.0703159    2.7849108 
H   -13.4495969   -1.6445643    3.0269524 
H   -12.8565832   -1.1854076    1.3899428 
C   -11.1713365   -1.6582802   -1.3403908 
C    -9.0849656    1.3162863   -2.3917894 
H    -8.8806710    1.8438246   -3.3487095 
H    -8.1051039    1.0272758   -1.9548295 
H    -9.5670060    2.0627498   -1.7212534 
C    -8.0282172   -1.0757516    3.1726203 
H    -8.4534368   -0.3673097    3.9006811 
C   -13.3152422    1.9571496   -0.1417755 
H   -13.6183871    1.1962309    0.5956849 
C    -9.9833068    0.0952721   -2.6296120 
C   -12.5256698    3.9428182   -1.9804274 
C   -13.8164430    3.3798988   -2.0362324 
H   -14.5240161    3.7284418   -2.8089134 
C   -10.6056862   -2.9397934   -1.5468916 
H    -9.5163954   -3.0235630   -1.6819512 
C   -14.2280930    2.3871400   -1.1256168 
C    -8.2982229   -2.4717013    1.1972184 
H    -8.9552132   -2.8829848    0.4164195 
C   -11.2517714    0.5264621   -3.3981696 
H   -11.8262174    1.2862446   -2.8254825 
H   -11.9182286   -0.3411319   -3.5958979 
H   -10.9706774    0.9674803   -4.3806490 
C   -12.0850826    4.9791983   -2.9888000 
H   -11.4297608    5.7489344   -2.5260816 
H   -12.9530010    5.4951847   -3.4531623 
H   -11.4994232    4.5105146   -3.8138708 
C    -9.1909368   -0.9161145   -3.4872562 
H    -8.8533195   -0.4219857   -4.4254416 
H    -9.8070013   -1.7946348   -3.7744830 
H    -8.2882177   -1.2756885   -2.9453081 
C   -12.5727658   -1.5692591   -1.1908874 
H   -13.0188783   -0.5691288   -1.0660227 
C   -11.3985391   -4.1013675   -1.5812748 
C    -6.6739579   -1.4414332    3.2640690 
C   -12.7918416   -3.9724852   -1.4016861 
H   -13.4238376   -4.8776313   -1.4159933 
C   -15.6122384    1.7826940   -1.2021643 
H   -15.5779460    0.7391247   -1.5948713 
H   -16.2775678    2.3669181   -1.8730848 
H   -16.0928251    1.7328855   -0.1999343 
C    -6.1521241   -2.3308697    2.3009716 
H    -5.0877711   -2.6188253    2.3621684 
C   -13.3947917   -2.7154222   -1.2101360 
C    -6.9421369   -2.8513395    1.2591943 
C   -10.7716224   -5.4554012   -1.8273668 
H    -9.7305466   -5.5025106   -1.4388976 
H   -10.7236203   -5.6848445   -2.9175535 
H   -11.3548730   -6.2709009   -1.3477178 
C    -5.7862940   -0.8384567    4.3266392 
H    -4.8955536   -1.4715125    4.5269800 
H    -6.3319849   -0.6906545    5.2836532 
H    -5.4180436    0.1626536    4.0017107 
C   -14.8864826   -2.5884097   -0.9991371 
H   -15.1237277   -2.3613638    0.0663727 
H   -15.4211980   -3.5245386   -1.2672809 
H   -15.3163056   -1.7607093   -1.6067654 
C    -6.3505455   -3.7622535    0.2094646 
H    -7.1070861   -4.4727439   -0.1902285 
H    -5.4980597   -4.3522727    0.6095782 
H    -5.9644986   -3.1730175   -0.6552540 
C    -8.8640729   -1.5777170    2.1406932 
S    -7.3713164    1.1593260    0.8104870 
C    -7.2340951    2.6710658    0.1129704 
As   -6.9713900    4.2049694   -0.5674542 
194
III(As-As) Energy = -8567.057790165
Zr    9.8228048    0.7080633    0.2354113 
N    10.0449439    1.0958445   -1.8217567 
N    11.3084445    1.8454678    1.2683283 
N    10.3427853   -1.2991755    0.5551819 
C    10.9762056    2.6945190   -3.5136612 
H    10.0146355    2.7394642   -4.0695496 
H    11.7993059    2.8553664   -4.2448097 
H    10.9935258    3.5375531   -2.7890274 
C    11.1539570    1.3328664   -2.8040095 
C    11.3774936    3.3531225    1.3732676 
C    10.5074568    3.9900124    0.2746372 
H    10.8221197    3.6549581   -0.7349923 
H    10.5992500    5.0976943    0.3153656 
H     9.4303415    3.7460113    0.4069016 
C    11.2027952    0.2238524   -3.8824135 
H    11.2774512   -0.7818660   -3.4162205 
H    12.0945141    0.3741921   -4.5318301 
H    10.3075071    0.2481944   -4.5393780 
C    12.8288498    3.8504162    1.1784197 
H    13.5084310    3.4588090    1.9648068 
H    12.8546818    4.9615502    1.2276572 
H    13.2336725    3.5423171    0.1898707 
C    12.2738094    1.1731469    2.0905904 
C    10.8702652    3.8594701    2.7454984 
H     9.8566711    3.4607159    2.9689133 
H    10.8129251    4.9711414    2.7424033 
H    11.5534649    3.5658151    3.5697217 
C    12.0770049    1.0032657    3.4823941 
H    11.1443824    1.3711631    3.9375136 
C    12.4940177    1.3242456   -2.0551998 
H    12.5197760    2.0994954   -1.2627004 
H    13.3283620    1.5176836   -2.7648726 
H    12.6688261    0.3340641   -1.5820250 
C    10.9161306   -2.0278570   -0.5381606 
C     9.3961287   -1.2233280    2.8366279 
H     9.3074966   -1.7600437    3.8064730 
H     8.3682083   -0.9599020    2.5064429 
H     9.9703878   -0.2930441    3.0352077 
C     7.9213949    2.3049675   -2.1725383 
H     8.3604520    3.1688241   -1.6482043 
C    13.4788046    0.6872909    1.5340667 
H    13.6562624    0.8374369    0.4584034 
C    10.1094633   -2.1121874    1.8031747 
C    13.0346830    0.3674018    4.2963693 
C    14.2214766   -0.1026408    3.7002012 
H    14.9829828   -0.5968540    4.3286566 
C    10.0949575   -2.6941776   -1.4761314 
H     9.0016381   -2.6293636   -1.3543638 
C    14.4577628    0.0475694    2.3197014 
C     8.1466392    0.0565988   -3.0607312 
H     8.7473664   -0.8565024   -3.1860596 
C    11.4539718   -2.5970279    2.3888865 
H    12.1274703   -1.7418890    2.6090212 
H    11.9744878   -3.2878375    1.6913024 
H    11.2721930   -3.1523328    3.3363150 
C    12.7690822    0.1589004    5.7701570 
H    12.2279575    1.0220390    6.2162066 
H    13.7117524    0.0099609    6.3396928 
H    12.1357152   -0.7434576    5.9389704 
C     9.2150751   -3.3391698    1.5200376 
H     9.0173555   -3.8833858    2.4704474 
H     9.6984080   -4.0500693    0.8162467 
H     8.2361773   -3.0270533    1.0925667 
C    12.3179882   -2.1150443   -0.6950263 
H    12.9582794   -1.6034079    0.0411920 
C    10.6434969   -3.4294667   -2.5445977 
C     6.5903945    2.3744951   -2.6382983 
C    12.0459827   -3.4850283   -2.6738319 
H    12.4872614   -4.0533976   -3.5112492 
C    15.7271138   -0.4739920    1.6845170 
H    15.5308375   -1.3890732    1.0773865 
H    16.4883801   -0.7408787    2.4483157 
H    16.1785168    0.2757386    0.9972235 
C     6.0713768    1.2743589   -3.3400063 
H     5.0342731    1.3181728   -3.7170924 
C    12.8971632   -2.8330650   -1.7598996 
C     6.8355239    0.1059855   -3.5601206 
C     9.7407229   -4.1539925   -3.5181329 
H     8.9043522   -3.5045066   -3.8630812 
H     9.2763841   -5.0515627   -3.0480974 
H    10.2980990   -4.4985924   -4.4152413 
C     5.7541560    3.6015340   -2.3612276 
H     4.7933723    3.5795970   -2.9182909 
H     6.2921690    4.5353598   -2.6391747 
H     5.5137420    3.6780064   -1.2758566 
C    14.3982458   -2.8620832   -1.9376691 
H    14.7606340   -1.9345978   -2.4401079 
H    14.7223768   -3.7225114   -2.5617765 
H    14.9261279   -2.9267816   -0.9604848 
C     6.2287051   -1.0751162   -4.2824098 
H     6.9792285   -1.8751286   -4.4621497 
H     5.8038960   -0.7778419   -5.2675584 
H     5.3948551   -1.5218354   -3.6933849 
C     8.7155079    1.1532015   -2.3614532 
S     7.8802486    1.9622864    1.5931810 
C     7.2103810    0.6533418    0.8194005 
As    6.6022958   -0.7301748    0.0183540 
Zr   -9.8767615    0.3537792    0.5860213 
N   -10.2220048   -1.1363029    1.9943015 
N   -11.0971141    2.0346541    0.9492753 
N   -10.3621263   -0.4769973   -1.2891758 
C   -11.0114892   -1.7553474    4.2958562 
H   -10.0603521   -2.2649032    4.5630364 
H   -11.8314899   -2.2594312    4.8543787 
H   -10.9546307   -0.7019966    4.6482496 
C   -11.2848423   -1.8244979    2.7765010 
C   -11.0449292    2.8847669    2.1947373 
C   -10.1096587    2.2103885    3.2138378 
H   -10.4777498    1.1992175    3.4925260 
H   -10.0507671    2.8197367    4.1420293 
H    -9.0721480    2.1182190    2.8165881 
C   -11.3672649   -3.3081024    2.3484637 
H   -11.5843709   -3.3942386    1.2617753 
H   -12.1741699   -3.8290802    2.9110702 
H   -10.4125619   -3.8391330    2.5581925 
C   -12.4478162    3.0242941    2.8272701 
H   -13.1599468    3.5219387    2.1347107 
H   -12.3869784    3.6390588    3.7526619 
H   -12.8677980    2.0317491    3.1007636 
C   -12.0093980    2.4917212   -0.0570143 
C   -10.4938354    4.2956214    1.8877195 
H    -9.4937290    4.2357465    1.4048987 
H   -10.3917823    4.8744981    2.8332284 
H   -11.1767367    4.8649109    1.2218932 
C   -11.6373406    3.4933209   -0.9842975 
H   -10.6233667    3.9210264   -0.9252363 
C   -12.6270099   -1.1373698    2.4762887 
H   -12.6087096   -0.0703159    2.7849108 
H   -13.4495969   -1.6445643    3.0269524 
H   -12.8565832   -1.1854076    1.3899428 
C   -11.1713365   -1.6582802   -1.3403908 
C    -9.0849656    1.3162863   -2.3917894 
H    -8.8806710    1.8438246   -3.3487095 
H    -8.1051039    1.0272758   -1.9548295 
H    -9.5670060    2.0627498   -1.7212534 
C    -8.0282172   -1.0757516    3.1726203 
H    -8.4534368   -0.3673097    3.9006811 
C   -13.3152422    1.9571496   -0.1417755 
H   -13.6183871    1.1962309    0.5956849 
C    -9.9833068    0.0952721   -2.6296120 
C   -12.5256698    3.9428182   -1.9804274 
C   -13.8164430    3.3798988   -2.0362324 
H   -14.5240161    3.7284418   -2.8089134 
C   -10.6056862   -2.9397934   -1.5468916 
H    -9.5163954   -3.0235630   -1.6819512 
C   -14.2280930    2.3871400   -1.1256168 
C    -8.2982229   -2.4717013    1.1972184 
H    -8.9552132   -2.8829848    0.4164195 
C   -11.2517714    0.5264621   -3.3981696 
H   -11.8262174    1.2862446   -2.8254825 
H   -11.9182286   -0.3411319   -3.5958979 
H   -10.9706774    0.9674803   -4.3806490 
C   -12.0850826    4.9791983   -2.9888000 
H   -11.4297608    5.7489344   -2.5260816 
H   -12.9530010    5.4951847   -3.4531623 
H   -11.4994232    4.5105146   -3.8138708 
C    -9.1909368   -0.9161145   -3.4872562 
H    -8.8533195   -0.4219857   -4.4254416 
H    -9.8070013   -1.7946348   -3.7744830 
H    -8.2882177   -1.2756885   -2.9453081 
C   -12.5727658   -1.5692591   -1.1908874 
H   -13.0188783   -0.5691288   -1.0660227 
C   -11.3985391   -4.1013675   -1.5812748 
C    -6.6739579   -1.4414332    3.2640690 
C   -12.7918416   -3.9724852   -1.4016861 
H   -13.4238376   -4.8776313   -1.4159933 
C   -15.6122384    1.7826940   -1.2021643 
H   -15.5779460    0.7391247   -1.5948713 
H   -16.2775678    2.3669181   -1.8730848 
H   -16.0928251    1.7328855   -0.1999343 
C    -6.1521241   -2.3308697    2.3009716 
H    -5.0877711   -2.6188253    2.3621684 
C   -13.3947917   -2.7154222   -1.2101360 
C    -6.9421369   -2.8513395    1.2591943 
C   -10.7716224   -5.4554012   -1.8273668 
H    -9.7305466   -5.5025106   -1.4388976 
H   -10.7236203   -5.6848445   -2.9175535 
H   -11.3548730   -6.2709009   -1.3477178 
C    -5.7862940   -0.8384567    4.3266392 
H    -4.8955536   -1.4715125    4.5269800 
H    -6.3319849   -0.6906545    5.2836532 
H    -5.4180436    0.1626536    4.0017107 
C   -14.8864826   -2.5884097   -0.9991371 
H   -15.1237277   -2.3613638    0.0663727 
H   -15.4211980   -3.5245386   -1.2672809 
H   -15.3163056   -1.7607093   -1.6067654 
C    -6.3505455   -3.7622535    0.2094646 
H    -7.1070861   -4.4727439   -0.1902285 
H    -5.4980597   -4.3522727    0.6095782 
H    -5.9644986   -3.1730175   -0.6552540 
C    -8.8640729   -1.5777170    2.1406932 
S    -7.3713164    1.1593260    0.8104870 
C    -7.2340951    2.6710658    0.1129704 
As   -6.9713900    4.2049694   -0.5674542 
194
IV(As-As) Energy = -8567.050122485
Zr    9.8228048    0.7080633    0.2354113 
N    10.0449439    1.0958445   -1.8217567 
N    11.3084445    1.8454678    1.2683283 
N    10.3427853   -1.2991755    0.5551819 
C    10.9762056    2.6945190   -3.5136612 
H    10.0146355    2.7394642   -4.0695496 
H    11.7993059    2.8553664   -4.2448097 
H    10.9935258    3.5375531   -2.7890274 
C    11.1539570    1.3328664   -2.8040095 
C    11.3774936    3.3531225    1.3732676 
C    10.5074568    3.9900124    0.2746372 
H    10.8221197    3.6549581   -0.7349923 
H    10.5992500    5.0976943    0.3153656 
H     9.4303415    3.7460113    0.4069016 
C    11.2027952    0.2238524   -3.8824135 
H    11.2774512   -0.7818660   -3.4162205 
H    12.0945141    0.3741921   -4.5318301 
H    10.3075071    0.2481944   -4.5393780 
C    12.8288498    3.8504162    1.1784197 
H    13.5084310    3.4588090    1.9648068 
H    12.8546818    4.9615502    1.2276572 
H    13.2336725    3.5423171    0.1898707 
C    12.2738094    1.1731469    2.0905904 
C    10.8702652    3.8594701    2.7454984 
H     9.8566711    3.4607159    2.9689133 
H    10.8129251    4.9711414    2.7424033 
H    11.5534649    3.5658151    3.5697217 
C    12.0770049    1.0032657    3.4823941 
H    11.1443824    1.3711631    3.9375136 
C    12.4940177    1.3242456   -2.0551998 
H    12.5197760    2.0994954   -1.2627004 
H    13.3283620    1.5176836   -2.7648726 
H    12.6688261    0.3340641   -1.5820250 
C    10.9161306   -2.0278570   -0.5381606 
C     9.3961287   -1.2233280    2.8366279 
H     9.3074966   -1.7600437    3.8064730 
H     8.3682083   -0.9599020    2.5064429 
H     9.9703878   -0.2930441    3.0352077 
C     7.9213949    2.3049675   -2.1725383 
H     8.3604520    3.1688241   -1.6482043 
C    13.4788046    0.6872909    1.5340667 
H    13.6562624    0.8374369    0.4584034 
C    10.1094633   -2.1121874    1.8031747 
C    13.0346830    0.3674018    4.2963693 
C    14.2214766   -0.1026408    3.7002012 
H    14.9829828   -0.5968540    4.3286566 
C    10.0949575   -2.6941776   -1.4761314 
H     9.0016381   -2.6293636   -1.3543638 
C    14.4577628    0.0475694    2.3197014 
C     8.1466392    0.0565988   -3.0607312 
H     8.7473664   -0.8565024   -3.1860596 
C    11.4539718   -2.5970279    2.3888865 
H    12.1274703   -1.7418890    2.6090212 
H    11.9744878   -3.2878375    1.6913024 
H    11.2721930   -3.1523328    3.3363150 
C    12.7690822    0.1589004    5.7701570 
H    12.2279575    1.0220390    6.2162066 
H    13.7117524    0.0099609    6.3396928 
H    12.1357152   -0.7434576    5.9389704 
C     9.2150751   -3.3391698    1.5200376 
H     9.0173555   -3.8833858    2.4704474 
H     9.6984080   -4.0500693    0.8162467 
H     8.2361773   -3.0270533    1.0925667 
C    12.3179882   -2.1150443   -0.6950263 
H    12.9582794   -1.6034079    0.0411920 
C    10.6434969   -3.4294667   -2.5445977 
C     6.5903945    2.3744951   -2.6382983 
C    12.0459827   -3.4850283   -2.6738319 
H    12.4872614   -4.0533976   -3.5112492 
C    15.7271138   -0.4739920    1.6845170 
H    15.5308375   -1.3890732    1.0773865 
H    16.4883801   -0.7408787    2.4483157 
H    16.1785168    0.2757386    0.9972235 
C     6.0713768    1.2743589   -3.3400063 
H     5.0342731    1.3181728   -3.7170924 
C    12.8971632   -2.8330650   -1.7598996 
C     6.8355239    0.1059855   -3.5601206 
C     9.7407229   -4.1539925   -3.5181329 
H     8.9043522   -3.5045066   -3.8630812 
H     9.2763841   -5.0515627   -3.0480974 
H    10.2980990   -4.4985924   -4.4152413 
C     5.7541560    3.6015340   -2.3612276 
H     4.7933723    3.5795970   -2.9182909 
H     6.2921690    4.5353598   -2.6391747 
H     5.5137420    3.6780064   -1.2758566 
C    14.3982458   -2.8620832   -1.9376691 
H    14.7606340   -1.9345978   -2.4401079 
H    14.7223768   -3.7225114   -2.5617765 
H    14.9261279   -2.9267816   -0.9604848 
C     6.2287051   -1.0751162   -4.2824098 
H     6.9792285   -1.8751286   -4.4621497 
H     5.8038960   -0.7778419   -5.2675584 
H     5.3948551   -1.5218354   -3.6933849 
C     8.7155079    1.1532015   -2.3614532 
S     7.8802486    1.9622864    1.5931810 
C     7.2103810    0.6533418    0.8194005 
As    6.6022958   -0.7301748    0.0183540 
Zr   -9.8803219    0.4505798    0.5426863 
N   -10.1655030   -1.0739970    1.9399839 
N   -11.1511777    2.0850310    0.9600844 
N   -10.3944909   -0.3732698   -1.3141395 
C   -11.0012445   -1.6720765    4.2296696 
H   -10.0550600   -2.1872010    4.5032265 
H   -11.8295376   -2.1694620    4.7815874 
H   -10.9381655   -0.6200403    4.5846739 
C   -11.2616561   -1.7393787    2.7077049 
C   -11.0729642    2.9374854    2.2027117 
C   -10.1771129    2.2344957    3.2383894 
H   -10.5579876    1.2217785    3.4875041 
H   -10.1431408    2.8288521    4.1775916 
H    -9.1247666    2.1499949    2.8819608 
C   -11.3873268   -3.2233409    2.2911265 
H   -11.5698710   -3.3151475    1.1987297 
H   -12.2372545   -3.6992848    2.8299083 
H   -10.4681591   -3.7947914    2.5445293 
C   -12.4753763    3.1348307    2.8197987 
H   -13.1602131    3.6561471    2.1172319 
H   -12.4012939    3.7505395    3.7435334 
H   -12.9380349    2.1607189    3.0913188 
C   -12.0960245    2.5349779   -0.0185753 
C   -10.4573145    4.3235363    1.9009306 
H    -9.4649574    4.2127364    1.4109157 
H   -10.3168080    4.8906643    2.8484336 
H   -11.1159862    4.9316199    1.2458774 
C   -11.7858967    3.5851896   -0.9154068 
H   -10.7933190    4.0583520   -0.8585077 
C   -12.5852191   -1.0261495    2.3906425 
H   -12.5481447    0.0445483    2.6826320 
H   -13.4216731   -1.5083105    2.9428872 
H   -12.8112950   -1.0866148    1.3041180 
C   -11.1343878   -1.5985669   -1.3747262 
C    -9.2832965    1.5342070   -2.3920064 
H    -9.1267549    2.0945101   -3.3395583 
H    -8.2729804    1.2983913   -1.9915110 
H    -9.8043827    2.2313097   -1.6981519 
C    -7.9832721   -1.0089993    3.1183633 
H    -8.3739977   -0.1937046    3.7483004 
C   -13.3756506    1.9423152   -0.1100770 
H   -13.6339824    1.1427570    0.6024616 
C   -10.1110346    0.2672985   -2.6471497 
C   -12.7057569    4.0269676   -1.8852927 
C   -13.9696194    3.4068018   -1.9461796 
H   -14.7022111    3.7479497   -2.6983982 
C   -10.4864077   -2.8414090   -1.5561868 
H    -9.3896566   -2.8540575   -1.6561828 
C   -14.3207103    2.3637125   -1.0669462 
C    -8.3210937   -2.6277148    1.3376700 
H    -8.9861075   -3.0842102    0.5893709 
C   -11.4265540    0.6431062   -3.3642316 
H   -12.0337955    1.3414755   -2.7493174 
H   -12.0398309   -0.2570930   -3.5852070 
H   -11.1985423    1.1408555   -4.3333199 
C   -12.3198621    5.1112649   -2.8651961 
H   -11.6730864    5.8815423   -2.3913019 
H   -13.2122416    5.6204526   -3.2884904 
H   -11.7444076    4.6882076   -3.7217821 
C    -9.2908417   -0.6733906   -3.5569819 
H    -9.0386415   -0.1484428   -4.5051891 
H    -9.8591686   -1.5907646   -3.8214971 
H    -8.3386458   -0.9727329   -3.0663057 
C   -12.5429097   -1.5881354   -1.2689752 
H   -13.0499057   -0.6161715   -1.1551666 
C   -11.2099204   -4.0482388   -1.6072731 
C    -6.6521101   -1.4362711    3.2790598 
C   -12.6132571   -3.9991474   -1.4786777 
H   -13.1904174   -4.9397839   -1.5113553 
C   -15.6753530    1.6970239   -1.1492620 
H   -15.5983475    0.6752891   -1.5901690 
H   -16.3800372    2.2782399   -1.7815144 
H   -16.1345694    1.5786984   -0.1427760 
C    -6.1834496   -2.4830022    2.4622679 
H    -5.1425642   -2.8315025    2.5839568 
C   -13.2958105   -2.7785473   -1.3128902 
C    -7.0017857   -3.0937079    1.4903411 
C   -10.4924214   -5.3626742   -1.8166353 
H    -9.5362168   -5.4019302   -1.2482748 
H   -10.2362319   -5.5165929   -2.8906127 
H   -11.1162822   -6.2254296   -1.4988734 
C    -5.7396332   -0.7413231    4.2615129 
H    -4.8367622   -1.3480560    4.4873282 
H    -6.2577093   -0.5182836    5.2200429 
H    -5.3921788    0.2325301    3.8442405 
C   -14.7984283   -2.7376032   -1.1510804 
H   -15.0842705   -2.6009143   -0.0818017 
H   -15.2764971   -3.6763687   -1.5040543 
H   -15.2471349   -1.8895035   -1.7148948 
C    -6.4626844   -4.2057755    0.6195808 
H    -7.2819080   -4.7794884    0.1338453 
H    -5.8446979   -4.9202626    1.2069767 
H    -5.8111925   -3.8039899   -0.1906918 
C    -8.8330782   -1.5786897    2.1405998 
S    -7.4906423    1.5279568    0.9233814 
C    -6.4511752    1.6550802   -0.3711454 
As   -5.2874688    1.8514038   -1.5925047 
194
V(As-As) Energy = -8567.057662255
Zr    9.8228048    0.7080633    0.2354113 
N    10.0449439    1.0958445   -1.8217567 
N    11.3084445    1.8454678    1.2683283 
N    10.3427853   -1.2991755    0.5551819 
C    10.9762056    2.6945190   -3.5136612 
H    10.0146355    2.7394642   -4.0695496 
H    11.7993059    2.8553664   -4.2448097 
H    10.9935258    3.5375531   -2.7890274 
C    11.1539570    1.3328664   -2.8040095 
C    11.3774936    3.3531225    1.3732676 
C    10.5074568    3.9900124    0.2746372 
H    10.8221197    3.6549581   -0.7349923 
H    10.5992500    5.0976943    0.3153656 
H     9.4303415    3.7460113    0.4069016 
C    11.2027952    0.2238524   -3.8824135 
H    11.2774512   -0.7818660   -3.4162205 
H    12.0945141    0.3741921   -4.5318301 
H    10.3075071    0.2481944   -4.5393780 
C    12.8288498    3.8504162    1.1784197 
H    13.5084310    3.4588090    1.9648068 
H    12.8546818    4.9615502    1.2276572 
H    13.2336725    3.5423171    0.1898707 
C    12.2738094    1.1731469    2.0905904 
C    10.8702652    3.8594701    2.7454984 
H     9.8566711    3.4607159    2.9689133 
H    10.8129251    4.9711414    2.7424033 
H    11.5534649    3.5658151    3.5697217 
C    12.0770049    1.0032657    3.4823941 
H    11.1443824    1.3711631    3.9375136 
C    12.4940177    1.3242456   -2.0551998 
H    12.5197760    2.0994954   -1.2627004 
H    13.3283620    1.5176836   -2.7648726 
H    12.6688261    0.3340641   -1.5820250 
C    10.9161306   -2.0278570   -0.5381606 
C     9.3961287   -1.2233280    2.8366279 
H     9.3074966   -1.7600437    3.8064730 
H     8.3682083   -0.9599020    2.5064429 
H     9.9703878   -0.2930441    3.0352077 
C     7.9213949    2.3049675   -2.1725383 
H     8.3604520    3.1688241   -1.6482043 
C    13.4788046    0.6872909    1.5340667 
H    13.6562624    0.8374369    0.4584034 
C    10.1094633   -2.1121874    1.8031747 
C    13.0346830    0.3674018    4.2963693 
C    14.2214766   -0.1026408    3.7002012 
H    14.9829828   -0.5968540    4.3286566 
C    10.0949575   -2.6941776   -1.4761314 
H     9.0016381   -2.6293636   -1.3543638 
C    14.4577628    0.0475694    2.3197014 
C     8.1466392    0.0565988   -3.0607312 
H     8.7473664   -0.8565024   -3.1860596 
C    11.4539718   -2.5970279    2.3888865 
H    12.1274703   -1.7418890    2.6090212 
H    11.9744878   -3.2878375    1.6913024 
H    11.2721930   -3.1523328    3.3363150 
C    12.7690822    0.1589004    5.7701570 
H    12.2279575    1.0220390    6.2162066 
H    13.7117524    0.0099609    6.3396928 
H    12.1357152   -0.7434576    5.9389704 
C     9.2150751   -3.3391698    1.5200376 
H     9.0173555   -3.8833858    2.4704474 
H     9.6984080   -4.0500693    0.8162467 
H     8.2361773   -3.0270533    1.0925667 
C    12.3179882   -2.1150443   -0.6950263 
H    12.9582794   -1.6034079    0.0411920 
C    10.6434969   -3.4294667   -2.5445977 
C     6.5903945    2.3744951   -2.6382983 
C    12.0459827   -3.4850283   -2.6738319 
H    12.4872614   -4.0533976   -3.5112492 
C    15.7271138   -0.4739920    1.6845170 
H    15.5308375   -1.3890732    1.0773865 
H    16.4883801   -0.7408787    2.4483157 
H    16.1785168    0.2757386    0.9972235 
C     6.0713768    1.2743589   -3.3400063 
H     5.0342731    1.3181728   -3.7170924 
C    12.8971632   -2.8330650   -1.7598996 
C     6.8355239    0.1059855   -3.5601206 
C     9.7407229   -4.1539925   -3.5181329 
H     8.9043522   -3.5045066   -3.8630812 
H     9.2763841   -5.0515627   -3.0480974 
H    10.2980990   -4.4985924   -4.4152413 
C     5.7541560    3.6015340   -2.3612276 
H     4.7933723    3.5795970   -2.9182909 
H     6.2921690    4.5353598   -2.6391747 
H     5.5137420    3.6780064   -1.2758566 
C    14.3982458   -2.8620832   -1.9376691 
H    14.7606340   -1.9345978   -2.4401079 
H    14.7223768   -3.7225114   -2.5617765 
H    14.9261279   -2.9267816   -0.9604848 
C     6.2287051   -1.0751162   -4.2824098 
H     6.9792285   -1.8751286   -4.4621497 
H     5.8038960   -0.7778419   -5.2675584 
H     5.3948551   -1.5218354   -3.6933849 
C     8.7155079    1.1532015   -2.3614532 
S     7.8802486    1.9622864    1.5931810 
C     7.2103810    0.6533418    0.8194005 
As    6.6022958   -0.7301748    0.0183540 
Zr   -9.7550322    0.4896848    0.4469206 
N   -10.0509847   -1.0525201    1.8485395 
N   -11.0879045    2.0816752    0.9525606 
N   -10.4205300   -0.2192518   -1.4120170 
C   -10.9363912   -1.6006236    4.1294763 
H   -10.0049091   -2.1364951    4.4138534 
H   -11.7812828   -2.0715815    4.6795287 
H   -10.8468663   -0.5485423    4.4772040 
C   -11.1867714   -1.6750396    2.6057924 
C   -11.0276720    2.9473633    2.1917595 
C   -10.1673047    2.2577399    3.2658454 
H   -10.5601830    1.2503590    3.5132879 
H   -10.1670592    2.8661112    4.1969009 
H    -9.1080770    2.1530885    2.9430304 
C   -11.3809754   -3.1603086    2.2167141 
H   -11.5115159   -3.2714435    1.1189631 
H   -12.2900259   -3.5615642    2.7185844 
H   -10.5223063   -3.7864465    2.5397026 
C   -12.4417093    3.1612002    2.7808306 
H   -13.1090998    3.6921144    2.0693092 
H   -12.3740443    3.7740418    3.7069722 
H   -12.9213334    2.1937207    3.0452442 
C   -12.0607971    2.5256114   -0.0048324 
C   -10.4097465    4.3359103    1.8959389 
H    -9.4214219    4.2353994    1.3965311 
H   -10.2625904    4.8966665    2.8462486 
H   -11.0702793    4.9502905    1.2488713 
C   -11.8044677    3.6115570   -0.8764276 
H   -10.8218368    4.1065823   -0.8359158 
C   -12.4822589   -0.9236679    2.2688100 
H   -12.4043224    0.1525402    2.5247216 
H   -13.3343979   -1.3598271    2.8351822 
H   -12.7108169   -1.0100605    1.1847919 
C   -11.1079907   -1.4768623   -1.4462305 
C    -9.3522925    1.6878947   -2.5659984 
H    -9.2566232    2.2331924   -3.5303263 
H    -8.3254112    1.4506763   -2.2134254 
H    -9.8380722    2.3842815   -1.8490663 
C    -7.8585572   -0.9165468    2.9759768 
H    -8.1982516    0.0117101    3.4626554 
C   -13.3297173    1.9075874   -0.0818602 
H   -13.5517029    1.0804614    0.6093633 
C   -10.1894543    0.4116943   -2.7614197 
C   -12.7660598    4.0670909   -1.7993832 
C   -14.0173583    3.4212982   -1.8437426 
H   -14.7820283    3.7726244   -2.5585360 
C   -10.3940748   -2.6908981   -1.5663058 
H    -9.2941640   -2.6485684   -1.6195452 
C   -14.3139504    2.3384145   -0.9932994 
C    -8.3100284   -2.8068198    1.5207612 
H    -8.9881294   -3.3290456    0.8293721 
C   -11.5369501    0.7825196   -3.4202136 
H   -12.1250929    1.4674509   -2.7734451 
H   -12.1488092   -0.1215486   -3.6280556 
H   -11.3514819    1.2920744   -4.3924097 
C   -12.4413212    5.1979384   -2.7487682 
H   -11.8042625    5.9707180   -2.2656988 
H   -13.3614102    5.6946748   -3.1253936 
H   -11.8806222    4.8254333   -3.6379637 
C    -9.4150263   -0.5352919   -3.7039348 
H    -9.2149954   -0.0186645   -4.6690987 
H    -9.9901737   -1.4594515   -3.9265988 
H    -8.4368431   -0.8248552   -3.2594662 
C   -12.5187476   -1.5335429   -1.3818762 
H   -13.0761621   -0.5870935   -1.2974489 
C   -11.0558138   -3.9329110   -1.6220336 
C    -6.5529066   -1.3948405    3.2208545 
C   -12.4630199   -3.9495363   -1.5450918 
H   -12.9926501   -4.9176573   -1.5828951 
C   -15.6538856    1.6401395   -1.0588226 
H   -15.5665601    0.6392303   -1.5438017 
H   -16.3941596    2.2273529   -1.6432159 
H   -16.0758305    1.4685760   -0.0437237 
C    -6.1614685   -2.6023686    2.6201619 
H    -5.1454810   -2.9920222    2.8089650 
C   -13.2091197   -2.7608644   -1.4205471 
C    -7.0276082   -3.3223021    1.7662659 
C   -10.2667977   -5.2137447   -1.7777748 
H    -9.4098958   -5.2561049   -1.0675017 
H    -9.8378123   -5.3025353   -2.8025411 
H   -10.9001621   -6.1093860   -1.6024951 
C    -5.6076089   -0.6030673    4.0931842 
H    -4.6769475   -1.1689664    4.3113977 
H    -6.0786340   -0.3282159    5.0635318 
H    -5.3157807    0.3497550    3.5945316 
C   -14.7157334   -2.7986855   -1.2984060 
H   -15.0334534   -2.7474616   -0.2304153 
H   -15.1392069   -3.7346294   -1.7224638 
H   -15.1912483   -1.9377101   -1.8183464 
C    -6.5558806   -4.5950068    1.1011901 
H    -7.3804347   -5.1020450    0.5548928 
H    -6.1431905   -5.3154478    1.8428668 
H    -5.7434340   -4.3874487    0.3671256 
C    -8.7513102   -1.5988266    2.1213907 
S    -7.6496581    2.1241154    0.7356391 
C    -7.1292040    0.7344998   -0.0122403 
As   -6.6790715   -0.7110198   -0.8079953 
194
VI(As-As) Energy = -8567.064153733
Zr    4.5973701   -0.4007216   -0.6347344 
N     4.7212183   -2.3326992    0.1979956 
N     6.0289173   -0.2804897   -2.2263547 
N     5.2619498    0.9664272    0.8152641 
C     5.4970146   -4.6789263   -0.2171748 
H     4.5182932   -5.1042439    0.0941219 
H     6.2858351   -5.4253595    0.0255373 
H     5.4783778   -4.5476301   -1.3208782 
C     5.7857255   -3.3436610    0.5064434 
C     5.9952499   -1.0406702   -3.5326452 
C     5.0505376   -2.2495792   -3.4053331 
H     5.3473535   -2.9073894   -2.5626726 
H     5.0789572   -2.8513786   -4.3402294 
H     3.9953692   -1.9350562   -3.2498946 
C     5.8848228   -3.6238643    2.0254017 
H     6.0322898   -2.6816176    2.5955635 
H     6.7526199   -4.2920508    2.2252050 
H     4.9779569   -4.1368069    2.4100269 
C     7.4023489   -1.5736343   -3.8917877 
H     8.1321504   -0.7483445   -4.0332114 
H     7.3541427   -2.1527309   -4.8405845 
H     7.7944975   -2.2472074   -3.0988673 
C     7.0600343    0.7152523   -2.1721836 
C     5.4960884   -0.1593466   -4.7038502 
H     4.5208744    0.3152023   -4.4587328 
H     5.3590139   -0.7816054   -5.6167178 
H     6.2237398    0.6405620   -4.9552140 
C     6.9155837    1.9720126   -2.8089279 
H     5.9738212    2.1979910   -3.3325741 
C     7.1422933   -2.7971735    0.0384012 
H     7.1366454   -2.5737926   -1.0478621 
H     7.9438526   -3.5413966    0.2407474 
H     7.3949986   -1.8634681    0.5858314 
C     5.8459945    0.4331255    2.0109766 
C     4.3801974    2.8743719   -0.4891389 
H     4.3678119    3.9819851   -0.5883425 
H     3.3252829    2.5255937   -0.4733792 
H     4.8847546    2.4752606   -1.3954028 
C     2.5030586   -3.1478333   -0.5198512 
H     2.8892341   -3.2044437   -1.5502118 
C     8.2785412    0.4559057   -1.5036546 
H     8.4151230   -0.5269487   -1.0277425 
C     5.1260869    2.4672757    0.7938525 
C     7.9369839    2.9415458   -2.7821821 
C     9.1344017    2.6414401   -2.1032931 
H     9.9450763    3.3906670   -2.0798467 
C     5.0392157    0.0778480    3.1161167 
H     3.9480075    0.2063919    3.0301271 
C     9.3194200    1.4041341   -1.4561113 
C     2.8728833   -2.6849349    1.8347028 
H     3.5336964   -2.3275336    2.6382878 
C     6.5199826    3.1339950    0.8049506 
H     7.1336679    2.7931694   -0.0556404 
H     7.0697661    2.9079173    1.7438855 
H     6.4090647    4.2398235    0.7399855 
C     7.7296381    4.2899130   -3.4339866 
H     7.1508042    4.2048005   -4.3796583 
H     8.6963867    4.7874412   -3.6642284 
H     7.1579115    4.9748088   -2.7646687 
C     4.3164371    2.9797094    2.0053042 
H     4.1898845    4.0829037    1.9294769 
H     4.8281694    2.7624992    2.9673185 
H     3.3046745    2.5165570    2.0306657 
C     7.2452051    0.2659129    2.1231227 
H     7.8752015    0.5488748    1.2648235 
C     5.5988035   -0.4288778    4.3048100 
C     1.1579802   -3.4869560   -0.2615308 
C     6.9973288   -0.5901257    4.3754304 
H     7.4470103   -0.9919237    5.3003837 
C    10.6008535    1.0953625   -0.7146343 
H    10.4483645    1.1282521    0.3900456 
H    11.4023360    1.8247899   -0.9595228 
H    10.9779667    0.0767499   -0.9558449 
C     0.7055567   -3.4518672    1.0691162 
H    -0.3407358   -3.7290476    1.2880984 
C     7.8341499   -0.2517082    3.2936523 
C     1.5506420   -3.0554456    2.1296630 
C     4.7138680   -0.7712912    5.4825242 
H     3.8200324   -1.3559617    5.1673598 
H     4.3346171    0.1488999    5.9841766 
H     5.2593269   -1.3656035    6.2464148 
C     0.2216781   -3.8308736   -1.3950597 
H    -0.6247754   -4.4644230   -1.0524559 
H     0.7475483   -4.3637468   -2.2171257 
H    -0.2181639   -2.9029625   -1.8305065 
C     9.3279199   -0.4737681    3.3665369 
H     9.6128222   -1.4425932    2.8929549 
H     9.6890159   -0.5030123    4.4171763 
H     9.8879081    0.3244643    2.8308711 
C     1.0213964   -3.0051223    3.5446990 
H     1.7800951   -2.6050562    4.2518303 
H     0.7249780   -4.0169807    3.9042354 
H     0.1148427   -2.3614848    3.6155036 
C     3.3773089   -2.7314548    0.5092769 
S     2.6194461    0.1389031   -2.3555286 
C     2.0830746    0.2632691   -0.7897003 
As    1.4814368    0.4265259    0.8133706 
Zr   -4.5965493    0.4045593   -0.6328570 
N    -4.7264481    2.3322144    0.2089297 
N    -6.0272803    0.2887526   -2.2257147 
N    -5.2581365   -0.9721757    0.8097886 
C    -5.5086841    4.6786483   -0.1929159 
H    -4.5318806    5.1052227    0.1227375 
H    -6.3004416    5.4209574    0.0528433 
H    -5.4875308    4.5540549   -1.2973299 
C    -5.7942729    3.3381723    0.5223237 
C    -5.9954031    1.0551714   -3.5282342 
C    -5.0554222    2.2671269   -3.3945806 
H    -5.3571022    2.9213658   -2.5508676 
H    -5.0833000    2.8715472   -4.3277882 
H    -3.9996015    1.9559530   -3.2369184 
C    -5.8957326    3.6090182    2.0428114 
H    -6.0413695    2.6629642    2.6071682 
H    -6.7655078    4.2737095    2.2456648 
H    -4.9906616    4.1220596    2.4315038 
C    -7.4042156    1.5848498   -3.8860296 
H    -8.1308774    0.7576602   -4.0324500 
H    -7.3571529    2.1689763   -4.8317964 
H    -7.7995793    2.2529481   -3.0900727 
C    -7.0549202   -0.7108811   -2.1771113 
C    -5.4923785    0.1814063   -4.7035286 
H    -4.5154776   -0.2906664   -4.4603840 
H    -5.3573739    0.8085531   -5.6133434 
H    -6.2168756   -0.6200687   -4.9590020 
C    -6.9057575   -1.9640503   -2.8197387 
H    -5.9628137   -2.1843360   -3.3437154 
C    -7.1488293    2.7906916    0.0496165 
H    -7.1412773    2.5733489   -1.0378610 
H    -7.9526001    3.5316082    0.2553076 
H    -7.3997659    1.8533026    0.5915368 
C    -5.8447481   -0.4467204    2.0077327 
C    -4.3693228   -2.8709895   -0.5031051 
H    -4.3535369   -3.9780878   -0.6077306 
H    -3.3153748   -2.5193608   -0.4845387 
H    -4.8741481   -2.4687738   -1.4077571 
C    -2.5103163    3.1592574   -0.5011559 
H    -2.8957610    3.2214984   -1.5314846 
C    -8.2748186   -0.4587754   -1.5083421 
H    -8.4151000    0.5213962   -1.0279910 
C    -5.1171759   -2.4724894    0.7813677 
C    -7.9240316   -2.9370466   -2.7985352 
C    -9.1230008   -2.6441175   -2.1193594 
H    -9.9313034   -3.3960334   -2.1004067 
C    -5.0400478   -0.0938471    3.1150677 
H    -3.9483526   -0.2183983    3.0293811 
C    -9.3126098   -1.4105936   -1.4662164 
C    -2.8811519    2.6796154    1.8500217 
H    -3.5419148    2.3151244    2.6504526 
C    -6.5087668   -3.1440208    0.7887322 
H    -7.1231994   -2.8011268   -0.0704708 
H    -7.0596932   -2.9243195    1.7285071 
H    -6.3940916   -4.2491257    0.7184634 
C    -7.7117459   -4.2812410   -3.4572731 
H    -7.1397884   -4.1881835   -4.4064164 
H    -8.6765579   -4.7843885   -3.6833092 
H    -7.1307738   -4.9649227   -2.7947358 
C    -4.3061478   -2.9877888    1.9906589 
H    -4.1757311   -4.0901712    1.9096995 
H    -4.8190188   -2.7769177    2.9534982 
H    -3.2959908   -2.5212819    2.0186773 
C    -7.2446906   -0.2847335    2.1196014 
H    -7.8730277   -0.5654966    1.2593082 
C    -5.6023200    0.4049143    4.3059400 
C    -1.1668480    3.5018494   -0.2389370 
C    -7.0013718    0.5610687    4.3762111 
H    -7.4530968    0.9570265    5.3026881 
C   -10.5957045   -1.1098210   -0.7244124 
H   -10.4447337   -1.1505567    0.3802013 
H   -11.3953298   -1.8390941   -0.9757636 
H   -10.9745587   -0.0902481   -0.9586740 
C    -0.7156271    3.4585286    1.0918568 
H     0.3295286    3.7378635    1.3134392 
C    -7.8362140    0.2254373    3.2919625 
C    -1.5603419    3.0520384    2.1488784 
C    -4.7194207    0.7444544    5.4860001 
H    -3.8279448    1.3347612    5.1746526 
H    -4.3364481   -0.1769684    5.9825388 
H    -5.2677566    1.3320979    6.2529817 
C    -0.2306889    3.8588175   -1.3686020 
H     0.6138531    4.4913246   -1.0193771 
H    -0.7574376    4.3982824   -2.1857880 
H     0.2118966    2.9364463   -1.8127939 
C    -9.3306737    0.4428595    3.3648431 
H    -9.6170083    1.4172350    2.9036516 
H    -9.6938598    0.4574449    4.4150853 
H    -9.8876401   -0.3495433    2.8175995 
C    -1.0322766    2.9937933    3.5640543 
H    -1.7916826    2.5900994    4.2683478 
H    -0.7356826    4.0034939    3.9293348 
H    -0.1260605    2.3493277    3.6320076 
C    -3.3841875    2.7331891    0.5242745 
S    -2.6185012   -0.1207243   -2.3577175 
C    -2.0820448   -0.2505172   -0.7923473 
As   -1.4804314   -0.4193071    0.8102090 
194
VII(As-As) Energy = -8567.054460927
Zr    4.4213558    0.6879243    0.1894227 
N     4.5481530    1.5865186   -1.6970010 
N     5.7771007    1.6436648    1.5140845 
N     5.1123842   -1.2878051   -0.0201484 
C     5.2257439    3.6546242   -2.9375779 
H     4.2451862    3.7207651   -3.4568817 
H     5.9976133    4.0909847   -3.6098999 
H     5.1734760    4.2847229   -2.0230255 
C     5.5833714    2.1901687   -2.5960497 
C     5.6798000    3.0771700    1.9862777 
C     4.7066684    3.8511617    1.0792525 
H     5.0317782    3.8250871    0.0187012 
H     4.6573012    4.9152364    1.3983630 
H     3.6717523    3.4460822    1.1420414 
C     5.7147658    1.3971417   -3.9180564 
H     5.9292574    0.3249808   -3.7206426 
H     6.5504377    1.8147978   -4.5235777 
H     4.7921129    1.4687148   -4.5324860 
C     7.0573249    3.7755271    1.9232440 
H     7.7991185    3.2831618    2.5873709 
H     6.9572978    4.8344456    2.2494318 
H     7.4662433    3.7728401    0.8894115 
C     6.8262527    0.8955246    2.1463243 
C     5.1527950    3.1588654    3.4390193 
H     4.1887468    2.6141688    3.5442119 
H     4.9827510    4.2217920    3.7223535 
H     5.8789571    2.7350217    4.1639804 
C     6.6690334    0.3449951    3.4408811 
H     5.7072340    0.4733741    3.9613579 
C     6.9420811    2.1542218   -1.8802813 
H     6.9104565    2.7143888   -0.9231151 
H     7.7258017    2.6087213   -2.5255899 
H     7.2410097    1.1059637   -1.6638773 
C     5.7515641   -1.6420352   -1.2552205 
C     4.1950434   -1.9162167    2.1823455 
H     4.1638896   -2.6976835    2.9730230 
H     3.1432660   -1.6860488    1.9014316 
H     4.6612890   -1.0156348    2.6368499 
C     2.2853033    2.5844838   -1.7475455 
H     2.6394791    3.3562890   -1.0455622 
C     8.0690873    0.7128479    1.4985527 
H     8.2109120    1.1589542    0.5020772 
C     5.0016794   -2.4159192    0.9726282 
C     7.7047688   -0.3699876    4.0735540 
C     8.9271071   -0.5308828    3.3917129 
H     9.7483030   -1.0853105    3.8787927 
C     5.0028112   -2.1560606   -2.3380815 
H     3.9134873   -2.2679687   -2.2154896 
C     9.1249517    0.0018110    2.1029416 
C     2.7363385    0.6252805   -3.1127155 
H     3.4338930   -0.1585960   -3.4432075 
C     6.4052817   -2.8648600    1.4392203 
H     6.9717659   -2.0201479    1.8847686 
H     6.9969369   -3.2802946    0.5950867 
H     6.3101726   -3.6658579    2.2064559 
C     7.4882561   -0.9859751    5.4370391 
H     6.8741043   -0.3299011    6.0919392 
H     8.4512314   -1.1864436    5.9542078 
H     6.9491202   -1.9588355    5.3556249 
C     4.2675344   -3.6349337    0.3717800 
H     4.1635734   -4.4249310    1.1488122 
H     4.8251583   -4.0739175   -0.4830183 
H     3.2482895   -3.3561373    0.0242580 
C     7.1497973   -1.5062458   -1.4132079 
H     7.7366647   -1.1198740   -0.5645050 
C     5.6174274   -2.5223180   -3.5512284 
C     0.9491189    2.6142615   -2.1982692 
C     7.0119763   -2.3593809   -3.6758269 
H     7.5036986   -2.6366019   -4.6248180 
C    10.4360656   -0.1870146    1.3732574 
H    10.3228150   -0.8823516    0.5086026 
H    11.2182850   -0.6099204    2.0391548 
H    10.8183217    0.7743109    0.9632344 
C     0.5417425    1.6483859   -3.1348619 
H    -0.4995253    1.6635379   -3.5018508 
C     7.7925703   -1.8509913   -2.6190131 
C     1.4191236    0.6459315   -3.6013802 
C     4.7952599   -3.0940458   -4.6843312 
H     3.8652562   -2.5054251   -4.8530489 
H     4.4779046   -4.1398414   -4.4658491 
H     5.3665561   -3.1119151   -5.6369760 
C    -0.0217260    3.6386596   -1.6613874 
H    -0.8381018    3.8483094   -2.3860148 
H     0.4851492    4.5981280   -1.4186969 
H    -0.5000374    3.2647415   -0.7256768 
C     9.2807240   -1.6401451   -2.7845596 
H     9.5078544   -0.5833542   -3.0599395 
H     9.7010309   -2.2852723   -3.5859843 
H     9.8337794   -1.8547322   -1.8433727 
C     0.9250624   -0.4054619   -4.5672816 
H     1.7536349   -1.0484342   -4.9359445 
H     0.4260338    0.0526500   -5.4503766 
H     0.1709777   -1.0670790   -4.0797841 
C     3.1978017    1.5980649   -2.1884112 
S     2.3299788    1.2220303    1.7298683 
C     1.4717025    0.1877072    0.7416601 
As    1.1612957   -1.1685231   -0.3168487 
Zr   -4.2737895    0.0852069    0.6726958 
N    -4.8122773   -1.5900267    1.8173639 
N    -5.2762285    1.8165301    1.4902602 
N    -5.1180184   -0.1922912   -1.2327197 
C    -5.6546395   -2.3650280    4.0481940 
H    -4.7934404   -3.0546545    4.1838912 
H    -6.5295471   -2.8053879    4.5764051 
H    -5.4067279   -1.4013759    4.5442483 
C    -5.9845601   -2.1611102    2.5514735 
C    -5.0392356    2.4178826    2.8524568 
C    -4.2369725    1.4252622    3.7118316 
H    -4.7743187    0.4593360    3.8147451 
H    -4.0782454    1.8416484    4.7309808 
H    -3.2326697    1.2292480    3.2745733 
C    -6.4037625   -3.5239753    1.9510667 
H    -6.6175479   -3.4305240    0.8645473 
H    -7.3233746   -3.8927302    2.4588821 
H    -5.6144370   -4.2929199    2.0932607 
C    -6.3799694    2.6960405    3.5731979 
H    -7.0019784    3.4317249    3.0200688 
H    -6.1853365    3.1073526    4.5886868 
H    -6.9749631    1.7639701    3.6903300 
C    -6.2215387    2.5409614    0.6935918 
C    -4.2416389    3.7415246    2.7695198 
H    -3.2988518    3.5938726    2.1988311 
H    -3.9814662    4.0962003    3.7924620 
H    -4.8329910    4.5452965    2.2821544 
C    -5.8616855    3.7214797   -0.0003945 
H    -4.8222265    4.0791547    0.0646857 
C    -7.1695895   -1.1931486    2.4253090 
H    -6.9184450   -0.1940115    2.8375787 
H    -8.0490923   -1.5904063    2.9786654 
H    -7.4596435   -1.0704128    1.3600406 
C    -5.9818333   -1.3191970   -1.4301143 
C    -3.8787505    1.7592309   -2.1326875 
H    -3.7710811    2.4425881   -3.0041352 
H    -2.8718829    1.3597240   -1.8866548 
H    -4.2441157    2.3750723   -1.2831388 
C    -2.5848542   -1.9754718    2.8078215 
H    -2.7831946   -1.1423860    3.5005076 
C    -7.5637369    2.1042167    0.5849836 
H    -7.8650015    1.2022296    1.1387910 
C    -4.8680149    0.6299165   -2.4729638 
C    -6.7874695    4.4365243   -0.7863979 
C    -8.1095803    3.9606539   -0.8724194 
H    -8.8434286    4.5108376   -1.4871396 
C    -5.4625169   -2.5743556   -1.8204821 
H    -4.3733512   -2.6700085   -1.9601059 
C    -8.5141956    2.7948898   -0.1916603 
C    -3.3412327   -3.4380630    1.0207301 
H    -4.1158208   -3.7188223    0.2915159 
C    -6.1881613    1.2514635   -2.9825242 
H    -6.6622750    1.8843012   -2.2025222 
H    -6.9124939    0.4668248   -3.2906221 
H    -5.9856411    1.8877373   -3.8731893 
C    -6.3510586    5.6764576   -1.5338688 
H    -5.9541488    6.4531441   -0.8414730 
H    -7.1905957    6.1279071   -2.1045395 
H    -5.5362736    5.4451307   -2.2576054 
C    -4.2517461   -0.2256590   -3.6018431 
H    -4.0290592    0.4205646   -4.4804578 
H    -4.9437400   -1.0270920   -3.9386255 
H    -3.2994171   -0.6961496   -3.2693319 
C    -7.3800655   -1.1991094   -1.2584657 
H    -7.7869717   -0.2174877   -0.9681849 
C    -6.3015646   -3.6863791   -2.0303751 
C    -1.3417540   -2.6374793    2.8526698 
C    -7.6886119   -3.5304795   -1.8363156 
H    -8.3551441   -4.3968098   -1.9927644 
C    -9.9318260    2.2801412   -0.3080877 
H    -9.9841563    1.3784079   -0.9630779 
H   -10.6102433    3.0439717   -0.7452131 
H   -10.3431755    1.9818724    0.6817040 
C    -1.1304481   -3.7123764    1.9702518 
H    -0.1601828   -4.2396645    1.9908597 
C    -8.2441805   -2.2949332   -1.4483768 
C    -2.1185153   -4.1275643    1.0508613 
C    -5.7192553   -5.0109889   -2.4703258 
H    -4.8548300   -5.3097564   -1.8346978 
H    -5.3430117   -4.9596045   -3.5179941 
H    -6.4734245   -5.8255144   -2.4254413 
C    -0.2554711   -2.1647255    3.7890018 
H     0.4412044   -2.9869785    4.0615064 
H    -0.6779329   -1.7412488    4.7262273 
H     0.3489898   -1.3601366    3.3077323 
C    -9.7290972   -2.1531662   -1.2012164 
H    -9.9691748   -2.2758674   -0.1188197 
H   -10.3138177   -2.9184409   -1.7559250 
H   -10.1010204   -1.1489162   -1.5023983 
C    -1.8272513   -5.2354142    0.0663970 
H    -2.7555599   -5.6109507   -0.4160717 
H    -1.3142008   -6.0957849    0.5499594 
H    -1.1563695   -4.8696715   -0.7465697 
C    -3.5931844   -2.3458847    1.8879789 
S    -1.5964189    1.1418998    1.1476006 
C    -1.9717114   -0.0355724    0.0407021 
As   -1.3239295   -1.2501254   -1.0779854 
194
VIII(As-As) Energy = -8567.124184337
Zr    0.6275305    0.2265049    4.3430655 
N     1.8811222   -1.4489212    4.4155869 
N     1.3287796    1.8164901    5.5456807 
N    -1.2886181   -0.3365083    5.0088597 
C     4.1696760   -2.2627458    5.0377524 
H     4.3093854   -2.7800829    4.0638512 
H     4.7480278   -2.8223322    5.8064062 
H     4.6089852   -1.2446385    4.9529091 
C     2.6767867   -2.2007832    5.4330690 
C     2.6465182    2.5323009    5.3785532 
C     3.5280415    1.7436862    4.3938791 
H     3.7211406    0.7125276    4.7578190 
H     4.5088733    2.2531124    4.2707466 
H     3.0603374    1.6847433    3.3846403 
C     2.1469234   -3.6447116    5.5945494 
H     1.0680669   -3.6437907    5.8610056 
H     2.7076687   -4.1674324    6.4020118 
H     2.2803367   -4.2330838    4.6612256 
C     3.3916208    2.6416200    6.7271142 
H     2.8095840    3.2266257    7.4710473 
H     4.3688303    3.1527677    6.5794623 
H     3.5914698    1.6368153    7.1597623 
C     0.4904810    2.3377253    6.5844377 
C     2.4376995    3.9533050    4.8040754 
H     1.8573143    3.9124253    3.8560418 
H     3.4229766    4.4249160    4.5893834 
H     1.9042557    4.6117971    5.5215991 
C    -0.3104686    3.4881620    6.3890923 
H    -0.3014586    3.9813870    5.4046791 
C     2.5437186   -1.4794579    6.7844070 
H     2.9264545   -0.4383427    6.7269714 
H     3.1222676   -2.0184789    7.5667706 
H     1.4805221   -1.4468650    7.1080446 
C    -1.3765222   -1.6044897    5.6732011 
C    -2.3940611    1.6644926    4.0460566 
H    -3.3297764    2.2657867    4.0282478 
H    -2.1387646    1.4004907    2.9963408 
H    -1.5922049    2.3168508    4.4530615 
C     2.8483954   -1.3720765    2.1350114 
H     3.5135136   -0.5609310    2.4709244 
C     0.4525912    1.7108450    7.8505772 
H     1.0879464    0.8257460    8.0143968 
C    -2.5967191    0.4087272    4.9086313 
C    -1.1269515    4.0022770    7.4149124 
C    -1.1350837    3.3480324    8.6632511 
H    -1.7689332    3.7440594    9.4759014 
C    -1.7061714   -2.7801326    4.9610366 
H    -1.8892490   -2.7009780    3.8774470 
C    -0.3548321    2.1990260    8.8968802 
C     1.0900140   -2.9779839    2.6208424 
H     0.3716631   -3.4065362    3.3358142 
C    -3.0782755    0.8293969    6.3158546 
H    -2.3236484    1.4659833    6.8246412 
H    -3.2811656   -0.0572270    6.9548312 
H    -4.0263062    1.4074622    6.2351793 
C    -2.0089752    5.2036067    7.1615727 
H    -1.5096898    5.9486968    6.5043356 
H    -2.2919155    5.7120345    8.1084128 
H    -2.9549570    4.9044632    6.6522914 
C    -3.6944110   -0.4517299    4.2439329 
H    -4.6234865    0.1522349    4.1403772 
H    -3.9428116   -1.3500766    4.8484812 
H    -3.3812528   -0.7801812    3.2289111 
C    -1.1502709   -1.7073308    7.0652713 
H    -0.9120426   -0.7880468    7.6247033 
C    -1.8034066   -4.0287327    5.6052591 
C     2.9317930   -1.8382480    0.8088228 
C    -1.5575430   -4.0931638    6.9918362 
H    -1.6262221   -5.0679998    7.5059037 
C    -0.3807462    1.4932872   10.2340606 
H    -0.8496912    0.4847972   10.1513214 
H    -0.9573835    2.0680638   10.9897926 
H     0.6463231    1.3372349   10.6336104 
C     2.0929275   -2.9002350    0.4199645 
H     2.1551226   -3.2814994   -0.6139753 
C    -1.2276451   -2.9435019    7.7366081 
C     1.1616158   -3.4761205    1.3069557 
C    -2.1823108   -5.2654922    4.8216358 
H    -1.5995262   -5.3455689    3.8760877 
H    -3.2587497   -5.2470916    4.5335281 
H    -2.0101601   -6.1925397    5.4091846 
C     3.8761675   -1.1905747   -0.1772007 
H     4.2005038   -1.9039462   -0.9661329 
H     4.7830385   -0.7890128    0.3249531 
H     3.3766494   -0.3355623   -0.6914529 
C    -0.9242959   -3.0350153    9.2149413 
H     0.1693063   -3.1644581    9.3929175 
H    -1.4373990   -3.9000962    9.6879836 
H    -1.2332789   -2.1125684    9.7545934 
C     0.2263025   -4.5631026    0.8333953 
H    -0.2485193   -5.0983674    1.6843226 
H     0.7523736   -5.3128238    0.2020877 
H    -0.5921072   -4.1299532    0.2107004 
C     1.9388175   -1.9320221    3.0644266 
S     0.6389610    1.6131844    2.1651344 
C    -0.0109331    0.6655360    0.8235386 
As   -1.3150337   -0.6751026    0.9432031 
Zr    0.0309949    0.6284645   -4.1789871 
N    -1.5991503    1.7163635   -4.9470159 
N     1.8986413    1.5978763   -4.5191135 
N     0.0414679   -1.2716873   -5.0848699 
C    -2.3313149    3.9474216   -5.8187404 
H    -3.2078316    3.9785292   -5.1355515 
H    -2.5975973    4.5123419   -6.7399087 
H    -1.4889810    4.4787981   -5.3236355 
C    -1.9468059    2.4925260   -6.1733292 
C     2.2632094    2.9786047   -4.0436229 
C     1.0127642    3.6294776   -3.4286370 
H     0.1891270    3.7015587   -4.1702538 
H     1.2459096    4.6568345   -3.0728115 
H     0.6492559    3.0620199   -2.5414535 
C    -3.1283253    1.8367706   -6.9261686 
H    -2.8960493    0.7811048   -7.1854835 
H    -3.3357744    2.3924647   -7.8684466 
H    -4.0574689    1.8545130   -6.3165858 
C     2.7473839    3.8587682   -5.2181070 
H     3.6596984    3.4377192   -5.6927435 
H     2.9921873    4.8815468   -4.8544873 
H     1.9640268    3.9505495   -6.0018351 
C     2.9151826    0.9354469   -5.2789956 
C     3.3728597    2.9424785   -2.9660173 
H     3.0857866    2.2756097   -2.1238968 
H     3.5391616    3.9646659   -2.5573885 
H     4.3396519    2.5924486   -3.3854031 
C     4.0258668    0.3113989   -4.6598417 
H     4.1000596    0.3264952   -3.5611846 
C    -0.7234607    2.5081184   -7.1033745 
H     0.1537485    2.9746000   -6.6065886 
H    -0.9468227    3.0873054   -8.0263988 
H    -0.4493267    1.4744094   -7.4067398 
C    -0.8390190   -1.4742089   -6.1970761 
C     1.7510028   -2.1236793   -3.5000087 
H     2.4399078   -2.9690007   -3.2792562 
H     1.1384918   -1.9327289   -2.5946670 
H     2.3848270   -1.2329883   -3.6978715 
C    -2.6031763    2.5022217   -2.8215971 
H    -1.8535200    3.3087471   -2.7906736 
C     2.8306282    0.8772171   -6.6891284 
H     1.9794140    1.3737052   -7.1814295 
C     0.8774217   -2.4714360   -4.7168390 
C     5.0172538   -0.3508240   -5.4091151 
C     4.8887243   -0.3923811   -6.8120676 
H     5.6555992   -0.9159376   -7.4094500 
C    -2.1375631   -2.0019792   -6.0166990 
H    -2.4632082   -2.2542453   -4.9946236 
C     3.8008081    0.2156032   -7.4679143 
C    -3.5873898    0.5991546   -3.9689414 
H    -3.5937025   -0.0868071   -4.8295189 
C     1.7994171   -2.8686684   -5.8917113 
H     2.4732102   -2.0294472   -6.1702437 
H     1.2132254   -3.1649559   -6.7882785 
H     2.4298231   -3.7384500   -5.5999677 
C     6.1992852   -0.9904390   -4.7160365 
H     6.9855243   -0.2359873   -4.4792222 
H     6.6732637   -1.7713317   -5.3489852 
H     5.9026455   -1.4605423   -3.7523230 
C    -0.0137720   -3.6760478   -4.3396523 
H     0.6242743   -4.5241003   -4.0037728 
H    -0.6174597   -4.0305116   -5.2025160 
H    -0.7039305   -3.4110900   -3.5078937 
C    -0.4230214   -1.1608539   -7.5121783 
H     0.5971828   -0.7698496   -7.6568480 
C    -3.0086878   -2.2049379   -7.1056194 
C    -3.5112692    2.3558612   -1.7571204 
C    -2.5623483   -1.8665948   -8.3985956 
H    -3.2382617   -2.0188580   -9.2583413 
C     3.6555532    0.1456299   -8.9715435 
H     2.8400939   -0.5557804   -9.2678074 
H     4.5895355   -0.2084135   -9.4580649 
H     3.3982752    1.1381508   -9.4038198 
C    -4.4591013    1.3158012   -1.8278598 
H    -5.1751897    1.1859094   -0.9971841 
C    -1.2729592   -1.3422479   -8.6200148 
C    -4.5169275    0.4335801   -2.9262363 
C    -4.3874641   -2.7847048   -6.8818948 
H    -4.9489813   -2.2160222   -6.1058655 
H    -4.3308722   -3.8391374   -6.5266007 
H    -4.9921400   -2.7762140   -7.8137466 
C    -3.4312456    3.2500731   -0.5419636 
H    -4.4281655    3.3952655   -0.0717677 
H    -3.0166024    4.2500877   -0.7938560 
H    -2.7633598    2.8017201    0.2310480 
C    -0.8213974   -0.9465344  -10.0075822 
H    -1.0217826    0.1334718  -10.2019971 
H    -1.3528030   -1.5247952  -10.7941124 
H     0.2717090   -1.1024366  -10.1428497 
C    -5.5122608   -0.7029152   -2.9513368 
H    -5.7669670   -1.0035351   -3.9912097 
H    -6.4554568   -0.4371713   -2.4263078 
H    -5.0945096   -1.6027745   -2.4414128 
C    -2.6063563    1.6191417   -3.9295033 
S     0.6086086    1.1482263   -0.7381098 
C    -0.2200192    0.2438408   -1.9208370 
As   -1.4757707   -1.0385201   -1.4007240 
194
I(P-S) Energy = -4778.710026902
Zr    9.8782163   -0.0745935    0.5369856 
N    10.6199575    1.3979475    1.8025420 
N    10.4796976   -1.9931901    1.1719567 
N    10.6980606    0.3185513   -1.3626371 
C    11.4391030    2.0072003    4.0939380 
H    10.6899722    2.8186521    4.2206451 
H    12.3442851    2.2901316    4.6759636 
H    11.0238061    1.0760557    4.5386001 
C    11.8065290    1.8017633    2.6069763 
C    10.0815029   -2.6271027    2.4821795 
C     9.3394312   -1.5791947    3.3306191 
H     9.9853452   -0.6987061    3.5398657 
H     9.0386170   -2.0191890    4.3063847 
H     8.4078529   -1.2310427    2.8273497 
C    12.3982669    3.1161109    2.0482129 
H    12.6891558    2.9971876    0.9819383 
H    13.3020057    3.4087240    2.6285001 
H    11.6665519    3.9504726    2.1215181 
C    11.3258490   -3.1048767    3.2627479 
H    11.8912166   -3.8758295    2.6965382 
H    11.0160988   -3.5537461    4.2326478 
H    12.0157961   -2.2602261    3.4795209 
C    11.2721122   -2.8232850    0.3136712 
C     9.1389718   -3.8323317    2.2633493 
H     8.2422543   -3.5363915    1.6760581 
H     8.7983175   -4.2263059    3.2472498 
H     9.6532456   -4.6624185    1.7340305 
C    10.6763323   -3.7876131   -0.5327496 
H     9.5796434   -3.8927810   -0.5298670 
C    12.8636244    0.6915382    2.4996107 
H    12.4782394   -0.2699461    2.9005467 
H    13.7725158    0.9696851    3.0771903 
H    13.1615054    0.5364729    1.4403037 
C    11.8268557    1.1940551   -1.4749117 
C     8.9932799   -1.1464622   -2.3696741 
H     8.6903240   -1.7151646   -3.2754484 
H     8.1273610   -0.5214675   -2.0634005 
H     9.1859011   -1.9032008   -1.5765343 
C     8.4590641    2.1825436    2.7548833 
H     8.5661450    1.4446466    3.5654524 
C    12.6805418   -2.7033448    0.2988142 
H    13.1502768   -1.9720378    0.9763306 
C    10.2340115   -0.2909444   -2.6596226 
C    11.4508168   -4.6030792   -1.3809336 
C    12.8513535   -4.4481461   -1.3712045 
H    13.4687936   -5.0855192   -2.0281891 
C    11.6821496    2.5448021   -1.8731015 
H    10.6756763    2.9230642   -2.1094195 
C    13.4829122   -3.5032274   -0.5388151 
C     9.3276269    3.2202074    0.7322356 
H    10.1360132    3.3091077   -0.0085480 
C    11.3492911   -1.1783201   -3.2556284 
H    11.6334977   -1.9888659   -2.5505684 
H    12.2574824   -0.5813716   -3.4893853 
H    10.9988527   -1.6458842   -4.2030313 
C    10.7832053   -5.5945328   -2.3063636 
H     9.9238043   -6.1001960   -1.8142598 
H    11.4935288   -6.3759758   -2.6522229 
H    10.3816613   -5.0866770   -3.2142822 
C     9.8355445    0.7839874   -3.6952696 
H     9.4121426    0.2890357   -4.5975772 
H    10.7049949    1.3921397   -4.0235992 
H     9.0591314    1.4651146   -3.2817344 
C    13.1282626    0.7207624   -1.1976512 
H    13.2474043   -0.3398251   -0.9223597 
C    12.7879769    3.4093501   -1.9712460 
C     7.3087129    2.9897430    2.6927142 
C    14.0679990    2.9047117   -1.6617160 
H    14.9425143    3.5756113   -1.7263389 
C    14.9859035   -3.3369931   -0.5473404 
H    15.2873250   -2.3989134   -1.0702959 
H    15.4884641   -4.1808423   -1.0665495 
H    15.3968612   -3.2753564    0.4847719 
C     7.1935671    3.9125606    1.6330153 
H     6.2923255    4.5480651    1.5746534 
C    14.2560856    1.5638300   -1.2774190 
C     8.1856571    4.0394351    0.6415306 
C    12.6057657    4.8407122   -2.4238466 
H    11.6331302    5.2586490   -2.0814912 
H    12.6180751    4.9164886   -3.5362851 
H    13.4162383    5.4982988   -2.0419342 
C     6.1988924    2.8195664    3.7024349 
H     5.5404962    3.7133848    3.7464486 
H     6.5966576    2.6292921    4.7230777 
H     5.5599582    1.9466355    3.4323340 
C    15.6293876    1.0372170   -0.9279176 
H    15.7423038    0.9086146    0.1739993 
H    16.4324685    1.7263550   -1.2661657 
H    15.8146653    0.0409471   -1.3880933 
C     8.0166371    5.0038481   -0.5094628 
H     8.9978627    5.3274125   -0.9206877 
H     7.4520965    5.9119535   -0.2056789 
H     7.4494520    4.5308083   -1.3449519 
C     9.4844823    2.2771335    1.7790269 
S     7.2382716    0.0055047    0.6082760 
C     6.6794642   -1.4785550    0.0728168 
P     6.0527620   -2.8499340   -0.4212658 
Zr  -10.0646191   -0.6750596    0.0958418 
N   -10.2676264   -1.1245522   -1.9233277 
N   -11.4285159   -1.7890360    1.2547053 
N   -10.4882233    1.3800043    0.2922011 
C   -10.9815038   -2.7688124   -3.6808811 
H    -9.9867776   -2.7792772   -4.1769090 
H   -11.7492494   -2.9663279   -4.4617262 
H   -11.0159041   -3.6053478   -2.9486735 
C   -11.2592609   -1.4118498   -2.9955308 
C   -11.4470091   -3.2944768    1.3591810 
C   -10.4519358   -3.8732508    0.3378332 
H   -10.7274352   -3.5879959   -0.7004951 
H   -10.4464769   -4.9836029    0.3961558 
H    -9.4115209   -3.5292332    0.5414888 
C   -11.2140636   -0.2925219   -4.0606243 
H   -11.4322483    0.6968998   -3.6035439 
H   -11.9671587   -0.4860245   -4.8571940 
H   -10.2147035   -0.2416085   -4.5464787 
C   -12.8538200   -3.8520461    1.0487319 
H   -13.6102756   -3.4786212    1.7718213 
H   -12.8433129   -4.9629434    1.1113117 
H   -13.1841321   -3.5683504    0.0255390 
C   -12.3831174   -1.1153325    2.0848390 
C   -11.0251908   -3.7648490    2.7697734 
H   -10.0256266   -3.3611069    3.0424853 
H   -10.9729001   -4.8765533    2.7956342 
H   -11.7583823   -3.4491287    3.5421601 
C   -12.1061409   -0.8361152    3.4437823 
H   -11.1340472   -1.1433475    3.8618027 
C   -12.6581815   -1.4469435   -2.3598986 
H   -12.7315135   -2.2499486   -1.5958050 
H   -13.4296962   -1.6361775   -3.1383594 
H   -12.8902821   -0.4758923   -1.8718293 
C   -11.1906727    2.0508455   -0.7610954 
C    -9.3806202    1.3774179    2.4910406 
H    -9.2295751    1.9292312    3.4441122 
H    -8.3766405    1.1092033    2.0977924 
H    -9.9219975    0.4415580    2.7552090 
C    -8.0769062   -2.2523642   -2.2878413 
H    -8.5551079   -3.2215735   -2.0762308 
C   -13.6371394   -0.7210392    1.5653511 
H   -13.8668226   -0.9606951    0.5143408 
C   -10.1702735    2.2330605    1.4914693 
C   -13.0379057   -0.1709729    4.2643288 
C   -14.2746384    0.2112859    3.7072169 
H   -15.0156037    0.7275693    4.3424992 
C   -10.5159456    2.8527609   -1.7130915 
H    -9.4244601    2.9701827   -1.6306318 
C   -14.5910723   -0.0553262    2.3606734 
C    -8.2430668    0.1649279   -2.5194564 
H    -8.8695770    1.0691989   -2.5325545 
C   -11.4771661    2.7270435    2.1507642 
H   -12.1120755    1.8714606    2.4668642 
H   -12.0654702    3.3620781    1.4533377 
H   -11.2426841    3.3396526    3.0500439 
C   -12.6965061    0.1562875    5.7000949 
H   -12.1094265   -0.6580357    6.1779515 
H   -13.6091604    0.3302905    6.3098586 
H   -12.0760783    1.0808342    5.7626241 
C    -9.2985409    3.4531034    1.1195264 
H    -9.0117612    3.9992920    2.0457426 
H    -9.8374319    4.1681221    0.4623002 
H    -8.3643468    3.1321377    0.6075160 
C   -12.5934529    1.9315682   -0.8706934 
H   -13.1246261    1.3363216   -0.1101806 
C   -11.2042202    3.4983728   -2.7565930 
C    -6.6952201   -2.1958553   -2.5412777 
C   -12.6022799    3.3333197   -2.8460469 
H   -13.1524333    3.8264801   -3.6665451 
C   -15.9178586    0.3688436    1.7720556 
H   -15.7962516    1.2337061    1.0782541 
H   -16.6365865    0.6762939    2.5614075 
H   -16.3852518   -0.4515201    1.1832808 
C    -6.1072855   -0.9360842   -2.7820607 
H    -5.0215993   -0.8826789   -2.9765842 
C   -13.3117698    2.5572393   -1.9109288 
C    -6.8588308    0.2537809   -2.7683523 
C   -10.4618102    4.3696608   -3.7445917 
H    -9.4186206    4.0166408   -3.9003768 
H   -10.3990190    5.4233331   -3.3849433 
H   -10.9686925    4.3922854   -4.7335686 
C    -5.8533794   -3.4483691   -2.4861677 
H    -4.9055216   -3.3336701   -3.0544512 
H    -6.3982505   -4.3287363   -2.8909739 
H    -5.5825914   -3.6872993   -1.4312489 
C   -14.8071044    2.3677184   -2.0267105 
H   -15.0551143    1.3440359   -2.3928946 
H   -15.2601176    3.0933895   -2.7354960 
H   -15.3120029    2.4874097   -1.0420972 
C    -6.1992754    1.5965485   -2.9800369 
H    -6.8961967    2.3268305   -3.4466680 
H    -5.2986441    1.5155582   -3.6261830 
H    -5.8680220    2.0334777   -2.0089092 
C    -8.8753267   -1.0787544   -2.2684346 
S    -7.6418064   -1.3801175    0.8751534 
C    -7.6739112   -1.5419481    2.5405310 
P    -7.6018477   -1.7183710    4.1157845 
194
II(P-S) Energy = -4778.699911320
Zr    9.7490775   -0.1100256    0.4085182 
N    10.5000711    1.3756439    1.6837829 
N    10.4480095   -1.9912011    1.1515153 
N    10.7268959    0.1926497   -1.4117660 
C    11.3753224    1.8840414    3.9824145 
H    10.6381724    2.7005148    4.1413855 
H    12.2929336    2.1401772    4.5571531 
H    10.9551011    0.9479748    4.4112332 
C    11.7207637    1.7146714    2.4851037 
C    10.0584508   -2.6140405    2.4698845 
C     9.2567444   -1.5752797    3.2736962 
H     9.8564072   -0.6561857    3.4460092 
H     8.9702536   -1.9877560    4.2658548 
H     8.3068606   -1.3025560    2.7553143 
C    12.3547384    3.0296319    1.9737976 
H    12.6042056    2.9566527    0.8935245 
H    13.2926798    3.2380499    2.5357597 
H    11.6760101    3.8967512    2.1235971 
C    11.3142735   -3.0122877    3.2801455 
H    11.9192703   -3.7709931    2.7384977 
H    11.0124285   -3.4533297    4.2561074 
H    11.9653926   -2.1360492    3.4863286 
C    11.2567094   -2.8369666    0.3230714 
C     9.1907887   -3.8811560    2.2996187 
H     8.2889880   -3.6701124    1.6836789 
H     8.8456795   -4.2388000    3.2954335 
H     9.7598642   -4.7072668    1.8234718 
C    10.6800056   -3.8504201   -0.4792076 
H     9.5859421   -3.9783899   -0.4665445 
C    12.7492254    0.5869540    2.3315157 
H    12.3380971   -0.3803138    2.6840958 
H    13.6607822    0.8189630    2.9251538 
H    13.0488510    0.4731015    1.2682909 
C    11.8144936    1.1223941   -1.5023034 
C     9.1455071   -1.3828374   -2.4918810 
H     8.9467574   -1.9863495   -3.4043349 
H     8.2262617   -0.8026082   -2.2683166 
H     9.3318128   -2.1083164   -1.6698556 
C     8.3690927    2.1315378    2.6921230 
H     8.4252493    1.2804720    3.3896744 
C    12.6634517   -2.6978549    0.2981591 
H    13.1241233   -1.9298012    0.9387408 
C    10.3555705   -0.4624204   -2.7223094 
C    11.4642604   -4.6895961   -1.2943460 
C    12.8617791   -4.5120403   -1.2953149 
H    13.4886433   -5.1664422   -1.9261258 
C    11.5914613    2.4767953   -1.8370237 
H    10.5573454    2.8097808   -2.0183661 
C    13.4773615   -3.5210745   -0.5052219 
C     9.3435615    3.4277094    0.8815226 
H    10.1634213    3.5815205    0.1641739 
C    11.5356209   -1.3017637   -3.2585332 
H    11.8303746   -2.0879125   -2.5307985 
H    12.4223555   -0.6676990   -3.4738242 
H    11.2396004   -1.7994700   -4.2091186 
C    10.8079786   -5.7297646   -2.1735375 
H     9.9729583   -6.2431271   -1.6479827 
H    11.5331386   -6.5026414   -2.5075086 
H    10.3744248   -5.2643007   -3.0895118 
C     9.9570623    0.5926382   -3.7775422 
H     9.6122675    0.0801922   -4.7032263 
H    10.8102684    1.2484544   -4.0532146 
H     9.1238960    1.2282943   -3.4048286 
C    13.1436623    0.6964323   -1.2857061 
H    13.3181965   -0.3642777   -1.0445001 
C    12.6551132    3.3937712   -1.9437160 
C     7.2412090    2.9752627    2.7132373 
C    13.9663462    2.9353136   -1.7039749 
H    14.8076572    3.6464373   -1.7785678 
C    14.9772103   -3.3285651   -0.5269469 
H    15.2614854   -2.4218811   -1.1116886 
H    15.4949113   -4.1954110   -0.9906713 
H    15.3874822   -3.1913028    0.4980165 
C     7.1934676    4.0480785    1.8045098 
H     6.3113467    4.7125139    1.8058347 
C    14.2284596    1.5911413   -1.3738408 
C     8.2361193    4.2929953    0.8851920 
C    12.3896869    4.8318536   -2.3287299 
H    11.5059804    5.2438019   -1.7911635 
H    12.1755251    4.9250259   -3.4186803 
H    13.2611041    5.4837887   -2.1052329 
C     6.0903632    2.6883287    3.6489260 
H     5.4013066    3.5556619    3.7331358 
H     6.4447985    2.4265284    4.6702574 
H     5.4928754    1.8223843    3.2799546 
C    15.6347591    1.1190993   -1.0821612 
H    15.8258825    1.0830040    0.0161345 
H    16.3967471    1.7944709   -1.5271357 
H    15.8118004    0.0928374   -1.4736786 
C     8.1378531    5.4347619   -0.1006536 
H     9.1237355    5.6656995   -0.5595872 
H     7.7564928    6.3617260    0.3816715 
H     7.4343362    5.1882160   -0.9295547 
C     9.4196545    2.3230026    1.7648719 
S     7.3656364    0.9007845   -0.3481760 
C     6.9548432   -0.6473947    0.0900467 
P     6.5283724   -2.1397629    0.4719390 
Zr  -10.0646191   -0.6750596    0.0958418 
N   -10.2676264   -1.1245522   -1.9233277 
N   -11.4285159   -1.7890360    1.2547053 
N   -10.4882233    1.3800043    0.2922011 
C   -10.9815038   -2.7688124   -3.6808811 
H    -9.9867776   -2.7792772   -4.1769090 
H   -11.7492494   -2.9663279   -4.4617262 
H   -11.0159041   -3.6053478   -2.9486735 
C   -11.2592609   -1.4118498   -2.9955308 
C   -11.4470091   -3.2944768    1.3591810 
C   -10.4519358   -3.8732508    0.3378332 
H   -10.7274352   -3.5879959   -0.7004951 
H   -10.4464769   -4.9836029    0.3961558 
H    -9.4115209   -3.5292332    0.5414888 
C   -11.2140636   -0.2925219   -4.0606243 
H   -11.4322483    0.6968998   -3.6035439 
H   -11.9671587   -0.4860245   -4.8571940 
H   -10.2147035   -0.2416085   -4.5464787 
C   -12.8538200   -3.8520461    1.0487319 
H   -13.6102756   -3.4786212    1.7718213 
H   -12.8433129   -4.9629434    1.1113117 
H   -13.1841321   -3.5683504    0.0255390 
C   -12.3831174   -1.1153325    2.0848390 
C   -11.0251908   -3.7648490    2.7697734 
H   -10.0256266   -3.3611069    3.0424853 
H   -10.9729001   -4.8765533    2.7956342 
H   -11.7583823   -3.4491287    3.5421601 
C   -12.1061409   -0.8361152    3.4437823 
H   -11.1340472   -1.1433475    3.8618027 
C   -12.6581815   -1.4469435   -2.3598986 
H   -12.7315135   -2.2499486   -1.5958050 
H   -13.4296962   -1.6361775   -3.1383594 
H   -12.8902821   -0.4758923   -1.8718293 
C   -11.1906727    2.0508455   -0.7610954 
C    -9.3806202    1.3774179    2.4910406 
H    -9.2295751    1.9292312    3.4441122 
H    -8.3766405    1.1092033    2.0977924 
H    -9.9219975    0.4415580    2.7552090 
C    -8.0769062   -2.2523642   -2.2878413 
H    -8.5551079   -3.2215735   -2.0762308 
C   -13.6371394   -0.7210392    1.5653511 
H   -13.8668226   -0.9606951    0.5143408 
C   -10.1702735    2.2330605    1.4914693 
C   -13.0379057   -0.1709729    4.2643288 
C   -14.2746384    0.2112859    3.7072169 
H   -15.0156037    0.7275693    4.3424992 
C   -10.5159456    2.8527609   -1.7130915 
H    -9.4244601    2.9701827   -1.6306318 
C   -14.5910723   -0.0553262    2.3606734 
C    -8.2430668    0.1649279   -2.5194564 
H    -8.8695770    1.0691989   -2.5325545 
C   -11.4771661    2.7270435    2.1507642 
H   -12.1120755    1.8714606    2.4668642 
H   -12.0654702    3.3620781    1.4533377 
H   -11.2426841    3.3396526    3.0500439 
C   -12.6965061    0.1562875    5.7000949 
H   -12.1094265   -0.6580357    6.1779515 
H   -13.6091604    0.3302905    6.3098586 
H   -12.0760783    1.0808342    5.7626241 
C    -9.2985409    3.4531034    1.1195264 
H    -9.0117612    3.9992920    2.0457426 
H    -9.8374319    4.1681221    0.4623002 
H    -8.3643468    3.1321377    0.6075160 
C   -12.5934529    1.9315682   -0.8706934 
H   -13.1246261    1.3363216   -0.1101806 
C   -11.2042202    3.4983728   -2.7565930 
C    -6.6952201   -2.1958553   -2.5412777 
C   -12.6022799    3.3333197   -2.8460469 
H   -13.1524333    3.8264801   -3.6665451 
C   -15.9178586    0.3688436    1.7720556 
H   -15.7962516    1.2337061    1.0782541 
H   -16.6365865    0.6762939    2.5614075 
H   -16.3852518   -0.4515201    1.1832808 
C    -6.1072855   -0.9360842   -2.7820607 
H    -5.0215993   -0.8826789   -2.9765842 
C   -13.3117698    2.5572393   -1.9109288 
C    -6.8588308    0.2537809   -2.7683523 
C   -10.4618102    4.3696608   -3.7445917 
H    -9.4186206    4.0166408   -3.9003768 
H   -10.3990190    5.4233331   -3.3849433 
H   -10.9686925    4.3922854   -4.7335686 
C    -5.8533794   -3.4483691   -2.4861677 
H    -4.9055216   -3.3336701   -3.0544512 
H    -6.3982505   -4.3287363   -2.8909739 
H    -5.5825914   -3.6872993   -1.4312489 
C   -14.8071044    2.3677184   -2.0267105 
H   -15.0551143    1.3440359   -2.3928946 
H   -15.2601176    3.0933895   -2.7354960 
H   -15.3120029    2.4874097   -1.0420972 
C    -6.1992754    1.5965485   -2.9800369 
H    -6.8961967    2.3268305   -3.4466680 
H    -5.2986441    1.5155582   -3.6261830 
H    -5.8680220    2.0334777   -2.0089092 
C    -8.8753267   -1.0787544   -2.2684346 
S    -7.6418064   -1.3801175    0.8751534 
C    -7.6739112   -1.5419481    2.5405310 
P    -7.6018477   -1.7183710    4.1157845 
194
III(P-S) Energy = -4778.707614377
Zr    9.7672314   -0.1514880    0.3732762 
N    10.4259632    1.3937113    1.6427342 
N    10.4448383   -2.0100598    1.1773575 
N    10.7547396    0.0587148   -1.4653770 
C    11.3164307    1.9043784    3.9293946 
H    10.5754289    2.7186157    4.0829200 
H    12.2335874    2.1656671    4.5027104 
H    10.8970188    0.9714092    4.3645149 
C    11.6574098    1.7298520    2.4315557 
C    10.0978547   -2.6260073    2.5144737 
C     9.3945022   -1.5789819    3.3941063 
H    10.0227639   -0.6744523    3.5275877 
H     9.1835552   -2.0060853    4.3990233 
H     8.4189434   -1.2680386    2.9569030 
C    12.3204737    3.0349046    1.9300533 
H    12.5354363    2.9807410    0.8415295 
H    13.2822649    3.1936801    2.4676951 
H    11.6822825    3.9225329    2.1258691 
C    11.3721242   -3.1009885    3.2520880 
H    11.9120564   -3.8832456    2.6774245 
H    11.0940477   -3.5340145    4.2383559 
H    12.0753066   -2.2600853    3.4350100 
C    11.2475863   -2.8653602    0.3489383 
C     9.1532590   -3.8419501    2.3584846 
H     8.2449112   -3.5703972    1.7781405 
H     8.8294558   -4.1977762    3.3621228 
H     9.6565603   -4.6914562    1.8508510 
C    10.6732160   -3.9058622   -0.4179563 
H     9.5805201   -4.0413127   -0.3956268 
C    12.6737397    0.5898110    2.2727269 
H    12.2540517   -0.3752206    2.6218196 
H    13.5893274    0.8084814    2.8651618 
H    12.9730137    0.4784232    1.2081724 
C    11.8080324    1.0289627   -1.5410826 
C     9.1905564   -1.5062098   -2.5810554 
H     8.9993223   -2.0940973   -3.5054259 
H     8.2754567   -0.9155399   -2.3665831 
H     9.3569002   -2.2378552   -1.7612579 
C     8.2286093    2.0367754    2.5670948 
H     8.2344070    1.1062809    3.1567578 
C    12.6517611   -2.7082232    0.3040890 
H    13.1092221   -1.9140594    0.9139887 
C    10.4147264   -0.5971608   -2.7808453 
C    11.4612181   -4.7631471   -1.2114982 
C    12.8566492   -4.5731631   -1.2276100 
H    13.4853996   -5.2425893   -1.8403934 
C    11.5241344    2.3852866   -1.8168466 
H    10.4722395    2.6829744   -1.9525545 
C    13.4678220   -3.5481988   -0.4779883 
C     9.3324615    3.5469744    1.0198456 
H    10.1779718    3.7669150    0.3512807 
C    11.6029572   -1.4513694   -3.2763707 
H    11.8801323   -2.2247207   -2.5287373 
H    12.4955699   -0.8232192   -3.4848483 
H    11.3263120   -1.9644468   -4.2247407 
C    10.8101450   -5.8380862   -2.0517543 
H     9.9946273   -6.3540590   -1.4986912 
H    11.5448015   -6.6052854   -2.3778117 
H    10.3524368   -5.4050862   -2.9717826 
C    10.0617169    0.4501194   -3.8600576 
H     9.7632537   -0.0701389   -4.7975052 
H    10.9251160    1.1073588   -4.0983862 
H     9.2104446    1.0851669   -3.5311390 
C    13.1588314    0.6486253   -1.3680141 
H    13.3811912   -0.4099443   -1.1594897 
C    12.5493779    3.3453430   -1.9244574 
C     7.1190168    2.9061679    2.6496639 
C    13.8830500    2.9297326   -1.7400921 
H    14.6946209    3.6741859   -1.8198655 
C    14.9645409   -3.3369582   -0.5217341 
H    15.2314779   -2.4618070   -1.1603597 
H    15.4915225   -4.2216790   -0.9388851 
H    15.3794807   -3.1346912    0.4903617 
C     7.1580869    4.1081624    1.9250929 
H     6.3005308    4.8013255    1.9874492 
C    14.2052139    1.5871858   -1.4564704 
C     8.2586460    4.4457756    1.1055768 
C    12.2152839    4.7857766   -2.2417822 
H    11.4477943    5.1910082   -1.5431341 
H    11.7973536    4.8875678   -3.2694583 
H    13.1117790    5.4385928   -2.1776161 
C     5.9226236    2.5271753    3.4907459 
H     5.1841870    3.3547747    3.5524508 
H     6.2209230    2.2553175    4.5282857 
H     5.4025518    1.6399331    3.0614557 
C    15.6375939    1.1670701   -1.2159687 
H    15.8963289    1.2240944   -0.1324419 
H    16.3546360    1.8212527   -1.7576530 
H    15.8166856    0.1174035   -1.5372765 
C     8.2461519    5.7251426    0.3007779 
H     9.2272141    5.9118530   -0.1873807 
H     8.0068365    6.6069220    0.9366046 
H     7.4738666    5.6871016   -0.5019486 
C     9.3418069    2.3295165    1.7497169 
S     7.4988520    1.5535550   -1.0892136 
C     7.2660010    0.1955265   -0.2451712 
P     7.1260843   -1.1968260    0.5928802 
Zr  -10.0646191   -0.6750596    0.0958418 
N   -10.2676264   -1.1245522   -1.9233277 
N   -11.4285159   -1.7890360    1.2547053 
N   -10.4882233    1.3800043    0.2922011 
C   -10.9815038   -2.7688124   -3.6808811 
H    -9.9867776   -2.7792772   -4.1769090 
H   -11.7492494   -2.9663279   -4.4617262 
H   -11.0159041   -3.6053478   -2.9486735 
C   -11.2592609   -1.4118498   -2.9955308 
C   -11.4470091   -3.2944768    1.3591810 
C   -10.4519358   -3.8732508    0.3378332 
H   -10.7274352   -3.5879959   -0.7004951 
H   -10.4464769   -4.9836029    0.3961558 
H    -9.4115209   -3.5292332    0.5414888 
C   -11.2140636   -0.2925219   -4.0606243 
H   -11.4322483    0.6968998   -3.6035439 
H   -11.9671587   -0.4860245   -4.8571940 
H   -10.2147035   -0.2416085   -4.5464787 
C   -12.8538200   -3.8520461    1.0487319 
H   -13.6102756   -3.4786212    1.7718213 
H   -12.8433129   -4.9629434    1.1113117 
H   -13.1841321   -3.5683504    0.0255390 
C   -12.3831174   -1.1153325    2.0848390 
C   -11.0251908   -3.7648490    2.7697734 
H   -10.0256266   -3.3611069    3.0424853 
H   -10.9729001   -4.8765533    2.7956342 
H   -11.7583823   -3.4491287    3.5421601 
C   -12.1061409   -0.8361152    3.4437823 
H   -11.1340472   -1.1433475    3.8618027 
C   -12.6581815   -1.4469435   -2.3598986 
H   -12.7315135   -2.2499486   -1.5958050 
H   -13.4296962   -1.6361775   -3.1383594 
H   -12.8902821   -0.4758923   -1.8718293 
C   -11.1906727    2.0508455   -0.7610954 
C    -9.3806202    1.3774179    2.4910406 
H    -9.2295751    1.9292312    3.4441122 
H    -8.3766405    1.1092033    2.0977924 
H    -9.9219975    0.4415580    2.7552090 
C    -8.0769062   -2.2523642   -2.2878413 
H    -8.5551079   -3.2215735   -2.0762308 
C   -13.6371394   -0.7210392    1.5653511 
H   -13.8668226   -0.9606951    0.5143408 
C   -10.1702735    2.2330605    1.4914693 
C   -13.0379057   -0.1709729    4.2643288 
C   -14.2746384    0.2112859    3.7072169 
H   -15.0156037    0.7275693    4.3424992 
C   -10.5159456    2.8527609   -1.7130915 
H    -9.4244601    2.9701827   -1.6306318 
C   -14.5910723   -0.0553262    2.3606734 
C    -8.2430668    0.1649279   -2.5194564 
H    -8.8695770    1.0691989   -2.5325545 
C   -11.4771661    2.7270435    2.1507642 
H   -12.1120755    1.8714606    2.4668642 
H   -12.0654702    3.3620781    1.4533377 
H   -11.2426841    3.3396526    3.0500439 
C   -12.6965061    0.1562875    5.7000949 
H   -12.1094265   -0.6580357    6.1779515 
H   -13.6091604    0.3302905    6.3098586 
H   -12.0760783    1.0808342    5.7626241 
C    -9.2985409    3.4531034    1.1195264 
H    -9.0117612    3.9992920    2.0457426 
H    -9.8374319    4.1681221    0.4623002 
H    -8.3643468    3.1321377    0.6075160 
C   -12.5934529    1.9315682   -0.8706934 
H   -13.1246261    1.3363216   -0.1101806 
C   -11.2042202    3.4983728   -2.7565930 
C    -6.6952201   -2.1958553   -2.5412777 
C   -12.6022799    3.3333197   -2.8460469 
H   -13.1524333    3.8264801   -3.6665451 
C   -15.9178586    0.3688436    1.7720556 
H   -15.7962516    1.2337061    1.0782541 
H   -16.6365865    0.6762939    2.5614075 
H   -16.3852518   -0.4515201    1.1832808 
C    -6.1072855   -0.9360842   -2.7820607 
H    -5.0215993   -0.8826789   -2.9765842 
C   -13.3117698    2.5572393   -1.9109288 
C    -6.8588308    0.2537809   -2.7683523 
C   -10.4618102    4.3696608   -3.7445917 
H    -9.4186206    4.0166408   -3.9003768 
H   -10.3990190    5.4233331   -3.3849433 
H   -10.9686925    4.3922854   -4.7335686 
C    -5.8533794   -3.4483691   -2.4861677 
H    -4.9055216   -3.3336701   -3.0544512 
H    -6.3982505   -4.3287363   -2.8909739 
H    -5.5825914   -3.6872993   -1.4312489 
C   -14.8071044    2.3677184   -2.0267105 
H   -15.0551143    1.3440359   -2.3928946 
H   -15.2601176    3.0933895   -2.7354960 
H   -15.3120029    2.4874097   -1.0420972 
C    -6.1992754    1.5965485   -2.9800369 
H    -6.8961967    2.3268305   -3.4466680 
H    -5.2986441    1.5155582   -3.6261830 
H    -5.8680220    2.0334777   -2.0089092 
C    -8.8753267   -1.0787544   -2.2684346 
S    -7.6418064   -1.3801175    0.8751534 
C    -7.6739112   -1.5419481    2.5405310 
P    -7.6018477   -1.7183710    4.1157845 
194
IV(P-S) Energy = -4778.699057653
Zr    9.7672314   -0.1514880    0.3732762 
N    10.4259632    1.3937113    1.6427342 
N    10.4448383   -2.0100598    1.1773575 
N    10.7547396    0.0587148   -1.4653770 
C    11.3164307    1.9043784    3.9293946 
H    10.5754289    2.7186157    4.0829200 
H    12.2335874    2.1656671    4.5027104 
H    10.8970188    0.9714092    4.3645149 
C    11.6574098    1.7298520    2.4315557 
C    10.0978547   -2.6260073    2.5144737 
C     9.3945022   -1.5789819    3.3941063 
H    10.0227639   -0.6744523    3.5275877 
H     9.1835552   -2.0060853    4.3990233 
H     8.4189434   -1.2680386    2.9569030 
C    12.3204737    3.0349046    1.9300533 
H    12.5354363    2.9807410    0.8415295 
H    13.2822649    3.1936801    2.4676951 
H    11.6822825    3.9225329    2.1258691 
C    11.3721242   -3.1009885    3.2520880 
H    11.9120564   -3.8832456    2.6774245 
H    11.0940477   -3.5340145    4.2383559 
H    12.0753066   -2.2600853    3.4350100 
C    11.2475863   -2.8653602    0.3489383 
C     9.1532590   -3.8419501    2.3584846 
H     8.2449112   -3.5703972    1.7781405 
H     8.8294558   -4.1977762    3.3621228 
H     9.6565603   -4.6914562    1.8508510 
C    10.6732160   -3.9058622   -0.4179563 
H     9.5805201   -4.0413127   -0.3956268 
C    12.6737397    0.5898110    2.2727269 
H    12.2540517   -0.3752206    2.6218196 
H    13.5893274    0.8084814    2.8651618 
H    12.9730137    0.4784232    1.2081724 
C    11.8080324    1.0289627   -1.5410826 
C     9.1905564   -1.5062098   -2.5810554 
H     8.9993223   -2.0940973   -3.5054259 
H     8.2754567   -0.9155399   -2.3665831 
H     9.3569002   -2.2378552   -1.7612579 
C     8.2286093    2.0367754    2.5670948 
H     8.2344070    1.1062809    3.1567578 
C    12.6517611   -2.7082232    0.3040890 
H    13.1092221   -1.9140594    0.9139887 
C    10.4147264   -0.5971608   -2.7808453 
C    11.4612181   -4.7631471   -1.2114982 
C    12.8566492   -4.5731631   -1.2276100 
H    13.4853996   -5.2425893   -1.8403934 
C    11.5241344    2.3852866   -1.8168466 
H    10.4722395    2.6829744   -1.9525545 
C    13.4678220   -3.5481988   -0.4779883 
C     9.3324615    3.5469744    1.0198456 
H    10.1779718    3.7669150    0.3512807 
C    11.6029572   -1.4513694   -3.2763707 
H    11.8801323   -2.2247207   -2.5287373 
H    12.4955699   -0.8232192   -3.4848483 
H    11.3263120   -1.9644468   -4.2247407 
C    10.8101450   -5.8380862   -2.0517543 
H     9.9946273   -6.3540590   -1.4986912 
H    11.5448015   -6.6052854   -2.3778117 
H    10.3524368   -5.4050862   -2.9717826 
C    10.0617169    0.4501194   -3.8600576 
H     9.7632537   -0.0701389   -4.7975052 
H    10.9251160    1.1073588   -4.0983862 
H     9.2104446    1.0851669   -3.5311390 
C    13.1588314    0.6486253   -1.3680141 
H    13.3811912   -0.4099443   -1.1594897 
C    12.5493779    3.3453430   -1.9244574 
C     7.1190168    2.9061679    2.6496639 
C    13.8830500    2.9297326   -1.7400921 
H    14.6946209    3.6741859   -1.8198655 
C    14.9645409   -3.3369582   -0.5217341 
H    15.2314779   -2.4618070   -1.1603597 
H    15.4915225   -4.2216790   -0.9388851 
H    15.3794807   -3.1346912    0.4903617 
C     7.1580869    4.1081624    1.9250929 
H     6.3005308    4.8013255    1.9874492 
C    14.2052139    1.5871858   -1.4564704 
C     8.2586460    4.4457756    1.1055768 
C    12.2152839    4.7857766   -2.2417822 
H    11.4477943    5.1910082   -1.5431341 
H    11.7973536    4.8875678   -3.2694583 
H    13.1117790    5.4385928   -2.1776161 
C     5.9226236    2.5271753    3.4907459 
H     5.1841870    3.3547747    3.5524508 
H     6.2209230    2.2553175    4.5282857 
H     5.4025518    1.6399331    3.0614557 
C    15.6375939    1.1670701   -1.2159687 
H    15.8963289    1.2240944   -0.1324419 
H    16.3546360    1.8212527   -1.7576530 
H    15.8166856    0.1174035   -1.5372765 
C     8.2461519    5.7251426    0.3007779 
H     9.2272141    5.9118530   -0.1873807 
H     8.0068365    6.6069220    0.9366046 
H     7.4738666    5.6871016   -0.5019486 
C     9.3418069    2.3295165    1.7497169 
S     7.4988520    1.5535550   -1.0892136 
C     7.2660010    0.1955265   -0.2451712 
P     7.1260843   -1.1968260    0.5928802 
Zr  -10.0807252   -0.6814643    0.1943582 
N   -10.2122500   -1.1044885   -1.8478248 
N   -11.4805039   -1.8296583    1.2773788 
N   -10.5334914    1.3558261    0.4097040 
C   -10.9798624   -2.7465408   -3.5845147 
H    -9.9916376   -2.7588150   -4.0931968 
H   -11.7595919   -2.9405388   -4.3543191 
H   -11.0043060   -3.5857570   -2.8552679 
C   -11.2427805   -1.3895207   -2.8928582 
C   -11.4795490   -3.3351165    1.3916287 
C   -10.5313154   -3.9247083    0.3319613 
H   -10.8135791   -3.6042366   -0.6928872 
H   -10.5711919   -5.0355689    0.3662501 
H    -9.4716199   -3.6401091    0.5232884 
C   -11.2452533   -0.2780746   -3.9681700 
H   -11.4211138    0.7185938   -3.5090715 
H   -12.0524448   -0.4692785   -4.7105957 
H   -10.2818926   -0.2470945   -4.5218695 
C   -12.8964457   -3.9015798    1.1499741 
H   -13.6220439   -3.5202240    1.8998261 
H   -12.8797003   -5.0114251    1.2257309 
H   -13.2725989   -3.6312302    0.1389434 
C   -12.4619129   -1.1704989    2.0868656 
C   -10.9848959   -3.7940454    2.7830813 
H    -9.9874711   -3.3558370    3.0071437 
H   -10.8915070   -4.9030306    2.8061450 
H   -11.6938713   -3.5047136    3.5870563 
C   -12.2467359   -0.9368447    3.4658999 
H   -11.2973837   -1.2616560    3.9193843 
C   -12.6241961   -1.4258140   -2.2210115 
H   -12.6746094   -2.2164465   -1.4429848 
H   -13.4129357   -1.6319133   -2.9776399 
H   -12.8535875   -0.4481618   -1.7444790 
C   -11.1641264    2.0468726   -0.6757879 
C    -9.5955115    1.3170121    2.6830671 
H    -9.4999357    1.8601906    3.6487460 
H    -8.5642662    1.0592933    2.3581854 
H   -10.1588658    0.3824875    2.9013377 
C    -8.0345338   -2.2378723   -2.2044238 
H    -8.4909138   -3.1742971   -1.8452005 
C   -13.6867759   -0.7452638    1.5253356 
H   -13.8710526   -0.9490273    0.4584831 
C   -10.3223349    2.1868827    1.6488521 
C   -13.2086172   -0.2907625    4.2657080 
C   -14.4160582    0.1203662    3.6666595 
H   -15.1811223    0.6220686    4.2845253 
C   -10.4097860    2.7985892   -1.6046907 
H    -9.3165278    2.8448230   -1.4795282 
C   -14.6709769   -0.0982116    2.2984730 
C    -8.2434244    0.1206149   -2.7489949 
H    -8.8707109    1.0212835   -2.8266266 
C   -11.6736152    2.6610318    2.2287300 
H   -12.3268808    1.7991621    2.4833169 
H   -12.2157834    3.3161532    1.5130686 
H   -11.4980329    3.2509966    3.1561950 
C   -12.9245244   -0.0104556    5.7235783 
H   -12.3535504   -0.8389181    6.1968545 
H   -13.8602439    0.1410694    6.3033588 
H   -12.3104797    0.9131889    5.8402582 
C    -9.4437823    3.4224488    1.3515957 
H    -9.2454944    3.9743003    2.2973607 
H    -9.9427799    4.1258149    0.6509689 
H    -8.4648394    3.1219479    0.9177373 
C   -12.5676363    2.0075807   -0.8293874 
H   -13.1575452    1.4431919   -0.0890030 
C   -11.0244256    3.4786972   -2.6730114 
C    -6.6685414   -2.2142109   -2.5419375 
C   -12.4263595    3.4010610   -2.8042761 
H   -12.9187799    3.9256354   -3.6416936 
C   -15.9643548    0.3570081    1.6615445 
H   -15.8047252    1.2521785    1.0154464 
H   -16.7235301    0.6304067    2.4250092 
H   -16.3996327   -0.4343098    1.0117511 
C    -6.1165208   -1.0049075   -3.0058338 
H    -5.0473160   -0.9755337   -3.2811384 
C   -13.2130492    2.6732819   -1.8906730 
C    -6.8867030    0.1700163   -3.1215788 
C   -10.1942128    4.2907510   -3.6411671 
H    -9.2349900    3.7812652   -3.8845148 
H    -9.9314682    5.2853945   -3.2117195 
H   -10.7367876    4.4745836   -4.5931330 
C    -5.8085136   -3.4394245   -2.3425088 
H    -4.8714706   -3.3886794   -2.9374524 
H    -6.3464585   -4.3728193   -2.6179240 
H    -5.5178884   -3.5349558   -1.2701497 
C   -14.7127679    2.5739548   -2.0538844 
H   -15.0049302    1.5925969   -2.4958389 
H   -15.1081415    3.3687212   -2.7220123 
H   -15.2365630    2.6545933   -1.0752971 
C    -6.2571963    1.4551920   -3.6095012 
H    -7.0249596    2.1917213   -3.9322688 
H    -5.5734314    1.2735307   -4.4679872 
H    -5.6495683    1.9363268   -2.8084034 
C    -8.8397109   -1.0763106   -2.2800127 
S    -7.8173978   -1.6840992    1.1219176 
C    -6.8245854   -0.6693503    1.9969510 
P    -5.7957334    0.1926125    2.8418348 
194
V(P-S) Energy = -4778.706689188
Zr    9.7672314   -0.1514880    0.3732762 
N    10.4259633    1.3937113    1.6427342 
N    10.4448383   -2.0100598    1.1773575 
N    10.7547396    0.0587148   -1.4653770 
C    11.3164307    1.9043784    3.9293946 
H    10.5754289    2.7186157    4.0829200 
H    12.2335874    2.1656671    4.5027104 
H    10.8970188    0.9714092    4.3645149 
C    11.6574098    1.7298520    2.4315557 
C    10.0978547   -2.6260073    2.5144737 
C     9.3945022   -1.5789819    3.3941063 
H    10.0227639   -0.6744523    3.5275877 
H     9.1835552   -2.0060853    4.3990233 
H     8.4189434   -1.2680386    2.9569030 
C    12.3204737    3.0349046    1.9300533 
H    12.5354363    2.9807410    0.8415295 
H    13.2822649    3.1936801    2.4676951 
H    11.6822825    3.9225329    2.1258691 
C    11.3721242   -3.1009885    3.2520880 
H    11.9120564   -3.8832456    2.6774245 
H    11.0940477   -3.5340145    4.2383559 
H    12.0753066   -2.2600853    3.4350100 
C    11.2475863   -2.8653602    0.3489383 
C     9.1532590   -3.8419501    2.3584846 
H     8.2449112   -3.5703972    1.7781405 
H     8.8294558   -4.1977762    3.3621228 
H     9.6565603   -4.6914562    1.8508510 
C    10.6732160   -3.9058622   -0.4179563 
H     9.5805201   -4.0413127   -0.3956268 
C    12.6737397    0.5898110    2.2727269 
H    12.2540517   -0.3752206    2.6218196 
H    13.5893274    0.8084814    2.8651618 
H    12.9730137    0.4784232    1.2081724 
C    11.8080324    1.0289627   -1.5410826 
C     9.1905564   -1.5062098   -2.5810554 
H     8.9993223   -2.0940973   -3.5054259 
H     8.2754567   -0.9155399   -2.3665831 
H     9.3569002   -2.2378552   -1.7612579 
C     8.2286093    2.0367754    2.5670948 
H     8.2344070    1.1062809    3.1567578 
C    12.6517611   -2.7082232    0.3040890 
H    13.1092221   -1.9140594    0.9139887 
C    10.4147264   -0.5971608   -2.7808453 
C    11.4612181   -4.7631471   -1.2114982 
C    12.8566492   -4.5731631   -1.2276100 
H    13.4853996   -5.2425893   -1.8403934 
C    11.5241344    2.3852866   -1.8168466 
H    10.4722395    2.6829744   -1.9525545 
C    13.4678221   -3.5481988   -0.4779883 
C     9.3324615    3.5469744    1.0198456 
H    10.1779718    3.7669150    0.3512807 
C    11.6029572   -1.4513694   -3.2763707 
H    11.8801323   -2.2247207   -2.5287373 
H    12.4955699   -0.8232192   -3.4848483 
H    11.3263120   -1.9644468   -4.2247407 
C    10.8101450   -5.8380862   -2.0517543 
H     9.9946273   -6.3540590   -1.4986912 
H    11.5448015   -6.6052854   -2.3778117 
H    10.3524368   -5.4050862   -2.9717826 
C    10.0617170    0.4501194   -3.8600576 
H     9.7632537   -0.0701389   -4.7975052 
H    10.9251160    1.1073588   -4.0983862 
H     9.2104446    1.0851669   -3.5311390 
C    13.1588315    0.6486253   -1.3680141 
H    13.3811912   -0.4099443   -1.1594897 
C    12.5493779    3.3453430   -1.9244574 
C     7.1190168    2.9061679    2.6496639 
C    13.8830500    2.9297326   -1.7400921 
H    14.6946209    3.6741859   -1.8198655 
C    14.9645409   -3.3369582   -0.5217341 
H    15.2314779   -2.4618070   -1.1603597 
H    15.4915225   -4.2216790   -0.9388851 
H    15.3794807   -3.1346912    0.4903617 
C     7.1580869    4.1081624    1.9250929 
H     6.3005308    4.8013255    1.9874492 
C    14.2052139    1.5871858   -1.4564704 
C     8.2586460    4.4457756    1.1055768 
C    12.2152839    4.7857766   -2.2417822 
H    11.4477943    5.1910082   -1.5431341 
H    11.7973536    4.8875678   -3.2694583 
H    13.1117790    5.4385929   -2.1776161 
C     5.9226236    2.5271753    3.4907459 
H     5.1841870    3.3547747    3.5524508 
H     6.2209230    2.2553175    4.5282857 
H     5.4025518    1.6399331    3.0614557 
C    15.6375939    1.1670701   -1.2159687 
H    15.8963290    1.2240944   -0.1324419 
H    16.3546360    1.8212527   -1.7576530 
H    15.8166856    0.1174035   -1.5372765 
C     8.2461519    5.7251426    0.3007779 
H     9.2272141    5.9118530   -0.1873807 
H     8.0068365    6.6069220    0.9366046 
H     7.4738666    5.6871016   -0.5019486 
C     9.3418069    2.3295165    1.7497169 
S     7.4988520    1.5535550   -1.0892136 
C     7.2660010    0.1955265   -0.2451712 
P     7.1260843   -1.1968260    0.5928802 
Zr   -9.9674440   -0.6323628    0.2825433 
N   -10.1188877   -1.0480779   -1.7726400 
N   -11.4219824   -1.8163409    1.2985064 
N   -10.5777607    1.3535746    0.5655433 
C   -10.9330548   -2.7042546   -3.4691830 
H    -9.9543483   -2.7150674   -3.9960694 
H   -11.7270389   -2.9078663   -4.2216637 
H   -10.9369706   -3.5383777   -2.7342115 
C   -11.1875931   -1.3427066   -2.7827006 
C   -11.4228900   -3.3236541    1.4208660 
C   -10.4943970   -3.9307153    0.3537143 
H   -10.7943492   -3.6191171   -0.6679769 
H   -10.5384175   -5.0408800    0.4029676 
H    -9.4331088   -3.6386011    0.5139641 
C   -11.2493486   -0.2489180   -3.8756182 
H   -11.3784844    0.7581388   -3.4243406 
H   -12.1136892   -0.4428369   -4.5498934 
H   -10.3340235   -0.2440461   -4.5047959 
C   -12.8435879   -3.8913957    1.1943688 
H   -13.5621347   -3.5193621    1.9552631 
H   -12.8197237   -5.0016623    1.2616699 
H   -13.2336894   -3.6173274    0.1899524 
C   -12.4376580   -1.1777901    2.0866372 
C   -10.9279513   -3.7882842    2.8121549 
H    -9.9409562   -3.3374480    3.0553118 
H   -10.8166363   -4.8957948    2.8260896 
H   -11.6455426   -3.5179891    3.6148843 
C   -12.2854018   -0.9823208    3.4805770 
H   -11.3502569   -1.3033123    3.9648895 
C   -12.5477227   -1.3807312   -2.0712708 
H   -12.5643634   -2.1479927   -1.2705284 
H   -13.3534888   -1.6157150   -2.8011104 
H   -12.7750221   -0.3933629   -1.6147171 
C   -11.1526098    2.0472118   -0.5498530 
C    -9.6707365    1.3436405    2.8650549 
H    -9.6312873    1.8916582    3.8317892 
H    -8.6240963    1.1262688    2.5623792 
H   -10.2060188    0.3890745    3.0584486 
C    -7.9389835   -2.1753660   -2.0467847 
H    -8.3603674   -3.0535758   -1.5322347 
C   -13.6469448   -0.7513721    1.4918441 
H   -13.7886958   -0.9222722    0.4139463 
C   -10.3979752    2.1906503    1.8064105 
C   -13.2915498   -0.3793468    4.2605436 
C   -14.4803237    0.0326011    3.6268017 
H   -15.2789377    0.5012621    4.2281326 
C   -10.3353797    2.7367144   -1.4742975 
H    -9.2438866    2.7177961   -1.3247822 
C   -14.6724980   -0.1436751    2.2426230 
C    -8.2245372    0.0569211   -2.9586948 
H    -8.8569634    0.9440894   -3.1112563 
C   -11.7720170    2.6294673    2.3600074 
H   -12.4134290    1.7510182    2.5847481 
H   -12.3080046    3.2847004    1.6400077 
H   -11.6306930    3.2094902    3.2996079 
C   -13.0762841   -0.1443395    5.7383608 
H   -12.5239066   -0.9850699    6.2123023 
H   -14.0393095   -0.0159504    6.2779694 
H   -12.4746588    0.7782077    5.9138275 
C    -9.5454026    3.4470066    1.5249007 
H    -9.3875621    4.0092258    2.4723022 
H   -10.0414464    4.1310807    0.8036068 
H    -8.5475699    3.1675253    1.1200792 
C   -12.5525054    2.0761205   -0.7416127 
H   -13.1900387    1.5473543   -0.0151131 
C   -10.8860577    3.4382376   -2.5640756 
C    -6.5923074   -2.1942490   -2.4689854 
C   -12.2860193    3.4354005   -2.7285918 
H   -12.7287917    3.9773910   -3.5826372 
C   -15.9448109    0.3160412    1.5666579 
H   -15.7714227    1.2342377    0.9572065 
H   -16.7386524    0.5551676    2.3062172 
H   -16.3428502   -0.4580871    0.8736820 
C    -6.0951441   -1.0786208   -3.1626483 
H    -5.0458382   -1.0838309   -3.5072132 
C   -13.1330168    2.7576107   -1.8296523 
C    -6.8975446    0.0558173   -3.4177187 
C    -9.9894387    4.1910468   -3.5214440 
H    -9.1185527    3.5738093   -3.8390093 
H    -9.5743981    5.1106269   -3.0479148 
H   -10.5372779    4.5052069   -4.4354169 
C    -5.7123385   -3.3797749   -2.1497726 
H    -4.7852490   -3.3817411   -2.7621051 
H    -6.2426062   -4.3426186   -2.3212911 
H    -5.4067521   -3.3654163   -1.0777475 
C   -14.6295598    2.7268310   -2.0429434 
H   -14.9433746    1.7839378   -2.5494409 
H   -14.9721025    3.5713587   -2.6788390 
H   -15.1823266    2.7745343   -1.0786104 
C    -6.3159419    1.2568820   -4.1271574 
H    -7.0959077    2.0150082   -4.3559187 
H    -5.8263059    0.9693158   -5.0845563 
H    -5.5378993    1.7535700   -3.5026105 
C    -8.7713740   -1.0565326   -2.2695077 
S    -7.9750823   -1.7539262    1.6853061 
C    -7.3643423   -0.4197458    0.9016975 
P    -6.8886170    0.8945115    0.1280124 
194
VI(P-S) Energy = -4778.710878568
Zr    4.4966565   -0.2325320    0.3089325 
N     5.1482526    1.3273669    1.5605098 
N     5.2015297   -2.0834556    1.0981969 
N     5.4353381   -0.0124214   -1.5550925 
C     6.0508636    1.8659797    3.8355504 
H     5.3017589    2.6727466    3.9890520 
H     6.9695850    2.1415594    4.3996677 
H     5.6450411    0.9316551    4.2805182 
C     6.3812009    1.6845154    2.3361868 
C     4.8785894   -2.6979918    2.4421177 
C     4.1811624   -1.6534903    3.3296842 
H     4.8060443   -0.7454446    3.4548480 
H     3.9855496   -2.0810768    4.3374586 
H     3.1978752   -1.3481256    2.9063557 
C     7.0230695    2.9939202    1.8186695 
H     7.2318910    2.9326293    0.7292644 
H     7.9856993    3.1716360    2.3489064 
H     6.3729492    3.8738733    2.0098643 
C     6.1659755   -3.1640922    3.1618150 
H     6.7018002   -3.9448384    2.5812331 
H     5.9047727   -3.5960911    4.1531311 
H     6.8670628   -2.3187345    3.3322369 
C     6.0024355   -2.9306816    0.2605301 
C     3.9382469   -3.9187600    2.2997386 
H     3.0200482   -3.6515012    1.7330022 
H     3.6306451   -4.2762212    3.3078329 
H     4.4387359   -4.7655862    1.7848060 
C     5.4287105   -3.9774416   -0.4987982 
H     4.3379765   -4.1248133   -0.4610536 
C     7.4104444    0.5558302    2.1762207 
H     7.0093522   -0.4109905    2.5422950 
H     8.3312415    0.7929192    2.7533926 
H     7.6965365    0.4364745    1.1088156 
C     6.4766773    0.9695559   -1.6471363 
C     3.8764786   -1.6015352   -2.6483680 
H     3.6855123   -2.1954914   -3.5691928 
H     2.9554879   -1.0230622   -2.4250795 
H     4.0600883   -2.3272192   -1.8270740 
C     2.9520028    1.9582364    2.5030277 
H     2.9746493    1.0361255    3.1052938 
C     7.4038979   -2.7585453    0.1971857 
H     7.8607379   -1.9598374    0.8018565 
C     5.0860110   -0.6761279   -2.8639062 
C     6.2149946   -4.8256052   -1.3033117 
C     7.6082089   -4.6205215   -1.3381593 
H     8.2358764   -5.2828029   -1.9597629 
C     6.1756521    2.3208284   -1.9298320 
H     5.1195206    2.6058060   -2.0601140 
C     8.2184349   -3.5898039   -0.5961386 
C     4.0213818    3.4566126    0.9196013 
H     4.8573146    3.6767393    0.2391231 
C     6.2791409   -1.5156662   -3.3729858 
H     6.5745126   -2.2848386   -2.6279969 
H     7.1613537   -0.8761932   -3.5911137 
H     5.9990013   -2.0328155   -4.3181587 
C     5.5650939   -5.9060047   -2.1374756 
H     4.7392462   -6.4085947   -1.5876769 
H     6.2974553   -6.6827666   -2.4458243 
H     5.1220814   -5.4810439   -3.0685065 
C     4.7047573    0.3631405   -3.9415616 
H     4.4013522   -0.1640085   -4.8736884 
H     5.5559865    1.0311290   -4.1933187 
H     3.8496070    0.9877915   -3.6027934 
C     7.8329257    0.6057123   -1.4807377 
H     8.0683949   -0.4492567   -1.2681687 
C     7.1893805    3.2917170   -2.0492664 
C     1.8369835    2.8188352    2.5918758 
C     8.5288558    2.8924194   -1.8708605 
H     9.3312985    3.6456487   -1.9600827 
C     9.7125958   -3.3646921   -0.6557367 
H     9.9624159   -2.4591650   -1.2576428 
H    10.2386149   -4.2257939   -1.1205966 
H    10.1432223   -3.2052396    0.3576588 
C     1.8571226    4.0131333    1.8512963 
H     0.9965536    4.7019996    1.9203656 
C     8.8680990    1.5553762   -1.5813121 
C     2.9405029    4.3478906    1.0101393 
C     6.8367156    4.7270948   -2.3694268 
H     6.0921527    5.1354406   -1.6479730 
H     6.3821895    4.8165124   -3.3824952 
H     7.7312927    5.3851073   -2.3425523 
C     0.6441248    2.4414811    3.4377467 
H     0.0568013    3.3345915    3.7421869 
H     0.9479169    1.8946018    4.3570429 
H    -0.0437401    1.7711370    2.8696150 
C    10.3065469    1.1529400   -1.3469231 
H    10.5695871    1.2151190   -0.2647093 
H    11.0131972    1.8145210   -1.8932462 
H    10.4967233    0.1048099   -1.6670089 
C     2.9043748    5.6141140    0.1853864 
H     3.8911579    5.8299293   -0.2788319 
H     2.6136190    6.4956588    0.7992960 
H     2.1577457    5.5340187   -0.6385775 
C     4.0520744    2.2505079    1.6656397 
S     2.1259351    1.4713856   -1.1687095 
C     1.9767140    0.1144597   -0.3062843 
P     1.8770140   -1.2644651    0.5593994 
Zr   -4.6644750   -0.5467423    0.3693158 
N    -4.8262970   -0.9769122   -1.6815450 
N    -6.0976076   -1.7521670    1.3993516 
N    -5.3063115    1.4313207    0.6569106 
C    -5.6470505   -2.6427305   -3.3681541 
H    -4.6746481   -2.6478620   -3.9064466 
H    -6.4488970   -2.8521165   -4.1107552 
H    -5.6367738   -3.4760677   -2.6323463 
C    -5.9027268   -1.2821025   -2.6800704 
C    -6.0783542   -3.2584279    1.5267667 
C    -5.1551452   -3.8578242    0.4507918 
H    -5.4716812   -3.5535532   -0.5680290 
H    -5.1841677   -4.9683352    0.5048295 
H    -4.0960765   -3.5506433    0.5964120 
C    -5.9804893   -0.1896551   -3.7732369 
H    -6.1180916    0.8159773   -3.3213760 
H    -6.8450638   -0.3923687   -4.4447549 
H    -5.0665866   -0.1751108   -4.4044673 
C    -7.4945438   -3.8443095    1.3176792 
H    -8.2092887   -3.4790172    2.0854226 
H    -7.4564568   -4.9540852    1.3874458 
H    -7.8988132   -3.5774584    0.3168914 
C    -7.1107691   -1.1243793    2.1982296 
C    -5.5627334   -3.7140911    2.9137497 
H    -4.5789493   -3.2503723    3.1452832 
H    -5.4373045   -4.8201561    2.9287840 
H    -6.2750534   -3.4510997    3.7236519 
C    -6.9436681   -0.9230094    3.5898768 
H    -5.9983959   -1.2312935    4.0627718 
C    -7.2561747   -1.3287217   -1.9563445 
H    -7.2617106   -2.0981209   -1.1574450 
H    -8.0673973   -1.5657165   -2.6795762 
H    -7.4845317   -0.3438261   -1.4950408 
C    -5.9028227    2.1133143   -0.4539918 
C    -4.3765367    1.4425063    2.9477656 
H    -4.3315928    1.9971290    3.9105715 
H    -3.3317473    1.2328766    2.6335215 
H    -4.8997930    0.4837877    3.1524382 
C    -2.6497276   -2.1063498   -2.0000323 
H    -3.0644748   -2.9899237   -1.4894188 
C    -8.3331898   -0.7147467    1.6183907 
H    -8.4866096   -0.8904421    0.5428519 
C    -5.1244215    2.2754070    1.8921807 
C    -7.9470120   -0.3305115    4.3812331 
C    -9.1491593    0.0644945    3.7620004 
H    -9.9459438    0.5245872    4.3723804 
C    -5.1052598    2.8093685   -1.3908281 
H    -4.0119437    2.8043542   -1.2542587 
C    -9.3566764   -0.1181906    2.3808267 
C    -2.9445294    0.1395984   -2.8747957 
H    -3.5779751    1.0294564   -3.0073206 
C    -6.4980985    2.6995679    2.4583090 
H    -7.1260875    1.8138724    2.6924394 
H    -7.0495915    3.3453579    1.7414784 
H    -6.3546686    3.2846422    3.3945161 
C    -7.7154007   -0.0873919    5.8553914 
H    -7.1329639   -0.9119696    6.3216761 
H    -8.6731115    0.0156746    6.4097999 
H    -7.1367201    0.8516760    6.0204349 
C    -4.2900949    3.5411442    1.5972228 
H    -4.1303891    4.1096545    2.5406518 
H    -4.8013738    4.2157308    0.8775299 
H    -3.2930904    3.2713852    1.1837325 
C    -7.3049835    2.1231009   -0.6304768 
H    -7.9273206    1.5883752    0.1047567 
C    -5.6769268    3.4979933   -2.4778268 
C    -1.3116478   -2.1232270   -2.4450906 
C    -7.0785599    3.4761353   -2.6268244 
H    -7.5378285    4.0069868   -3.4791798 
C   -10.6432849    0.3237407    1.7202071 
H   -10.4911856    1.2473410    1.1132098 
H   -11.4331449    0.5467949    2.4690721 
H   -11.0358877   -0.4536671    1.0278109 
C    -0.8196490   -0.9946261   -3.1242979 
H     0.2274981   -0.9919450   -3.4754739 
C    -7.9063311    2.7917075   -1.7152533 
C    -1.6216729    0.1444337   -3.3494834 
C    -4.8006524    4.2572550   -3.4488437 
H    -3.9079715    3.6620450   -3.7467221 
H    -4.4197362    5.2017069   -2.9958101 
H    -5.3537055    4.5311087   -4.3727026 
C    -0.4182964   -3.3083401   -2.1644534 
H     0.2812990   -3.5035332   -3.0067544 
H    -1.0062411   -4.2326665   -1.9772666 
H     0.2074365   -3.1187145   -1.2602375 
C    -9.4044866    2.7388125   -1.9123357 
H    -9.7102317    1.7891213   -2.4109989 
H    -9.7658131    3.5753577   -2.5484532 
H    -9.9476282    2.7831509   -0.9423559 
C    -1.0431883    1.3552056   -4.0441637 
H    -1.8023672    2.1572447   -4.1714059 
H    -0.6469536    1.0969557   -5.0522815 
H    -0.1926842    1.7763670   -3.4603213 
C    -3.4834268   -0.9816027   -2.1945865 
S    -2.6548062   -1.6510820    1.7589646 
C    -2.0859995   -0.3063030    0.9622078 
P    -1.6550472    1.0118376    0.1667902 
194
VII(P-S) Energy = -4778.695931998
Zr    4.1853747    0.0187225    0.6757272 
N     4.9095947    1.6545015    1.7684327 
N     4.8754255   -1.7954256    1.5616462 
N     5.0736263    0.1298350   -1.2216633 
C     5.8268358    2.3718520    3.9860094 
H     5.0622358    3.1722910    4.0893548 
H     6.7457485    2.7084476    4.5158337 
H     5.4481770    1.4643055    4.5046361 
C     6.1431885    2.0855279    2.5000976 
C     4.5811138   -2.2846389    2.9608451 
C     3.8759592   -1.1649410    3.7423550 
H     4.4993586   -0.2473733    3.7858359 
H     3.6722945   -1.4928353    4.7851730 
H     2.8920310   -0.9105489    3.2833449 
C     6.7548099    3.3629879    1.8771311 
H     6.9577599    3.2215710    0.7939245 
H     7.7166597    3.6016499    2.3844289 
H     6.0869725    4.2416447    2.0038705 
C     5.8838450   -2.6582447    3.7064829 
H     6.4289221   -3.4791095    3.1934397 
H     5.6398802   -3.0033949    4.7355915 
H     6.5703077   -1.7884291    3.7924422 
C     5.6653207   -2.7077741    0.7836160 
C     3.6589072   -3.5262685    2.9490980 
H     2.7302576   -3.3199505    2.3738055 
H     3.3723973   -3.7922320    3.9911859 
H     4.1654796   -4.4103607    2.5076015 
C     5.0795198   -3.8164443    0.1280529 
H     3.9914709   -3.9658880    0.2090972 
C     7.1855043    0.9611526    2.4096698 
H     6.7962341    0.0165755    2.8421758 
H     8.1060120    1.2456601    2.9654879 
H     7.4667611    0.7739080    1.3510865 
C     6.1083481    1.1028362   -1.4262515 
C     3.5330077   -1.5917126   -2.1284538 
H     3.3276815   -2.2579752   -2.9954642 
H     2.6020096   -1.0277306   -1.9111468 
H     3.7721862   -2.2512162   -1.2669100 
C     2.7113081    2.3466599    2.6588521 
H     2.7593261    1.5008824    3.3628965 
C     7.0633952   -2.5332685    0.6670735 
H     7.5317427   -1.6857470    1.1916662 
C     4.7036665   -0.6517805   -2.4605309 
C     5.8485050   -4.7188538   -0.6321515 
C     7.2383215   -4.5077763   -0.7253402 
H     7.8526981   -5.2106947   -1.3148371 
C     5.7973961    2.4170578   -1.8411373 
H     4.7384887    2.6819872   -1.9902319 
C     7.8618040   -3.4202313   -0.0827321 
C     3.7414372    3.6841547    0.9100586 
H     4.5745057    3.8505613    0.2114393 
C     5.9049573   -1.4946377   -2.9455927 
H     6.2476927   -2.1983523   -2.1570293 
H     6.7608640   -0.8511701   -3.2428460 
H     5.6085284   -2.0893487   -3.8387407 
C     5.1826042   -5.8629212   -1.3621748 
H     4.3752146   -6.3244259   -0.7523579 
H     5.9106058   -6.6583349   -1.6306857 
H     4.7112303   -5.5122770   -2.3101071 
C     4.2526535    0.2864805   -3.6022578 
H     3.9287873   -0.3230333   -4.4756009 
H     5.0747603    0.9514883   -3.9431507 
H     3.3937142    0.9149964   -3.2802343 
C     7.4679837    0.7621991   -1.2412409 
H     7.7118736   -0.2670104   -0.9328487 
C     6.8052887    3.3760123   -2.0639339 
C     1.5739741    3.1810301    2.6529384 
C     8.1484308    3.0032703   -1.8564285 
H     8.9458237    3.7487731   -2.0228079 
C     9.3532271   -3.1970318   -0.2001986 
H     9.5820211   -2.2812349   -0.7942923 
H     9.8561358   -4.0517804   -0.7009699 
H     9.8270347   -3.0588842    0.7973507 
C     1.5619232    4.2813448    1.7788171 
H     0.6809763    4.9474679    1.7683196 
C     8.4976049    1.7022124   -1.4426473 
C     2.6361472    4.5495310    0.9026751 
C     6.4453540    4.7685869   -2.5310686 
H     5.6298024    5.2094311   -1.9138986 
H     6.0808298    4.7603373   -3.5840701 
H     7.3176707    5.4549539   -2.4848917 
C     0.3875911    2.8674509    3.5328093 
H    -0.2194082    3.7743354    3.7436423 
H     0.6998309    2.4240206    4.5034774 
H    -0.2807407    2.1275565    3.0324901 
C     9.9398771    1.3314210   -1.1803135 
H    10.1994967    1.4676755   -0.1040309 
H    10.6408180    1.9628263   -1.7680318 
H    10.1424068    0.2663939   -1.4297348 
C     2.5611603    5.7117167   -0.0605062 
H     3.5456972    5.9181980   -0.5334203 
H     2.2196273    6.6425880    0.4444999 
H     1.8343003    5.5029567   -0.8796090 
C     3.8012213    2.5691219    1.7850390 
S     1.5611123    1.4146643   -0.7546621 
C     1.7706005    0.1281514    0.2362008 
P     1.2038763   -1.1014570    1.1454680 
Zr   -4.3448220   -0.6851361    0.1448337 
N    -4.5072536   -1.4437091   -1.8106683 
N    -5.7233857   -1.7166586    1.3958915 
N    -4.9978326    1.3165608    0.0921303 
C    -5.2700801   -3.3907142   -3.1946355 
H    -4.2945769   -3.4574505   -3.7234004 
H    -6.0606665   -3.7460026   -3.8927389 
H    -5.2403909   -4.0879922   -2.3291368 
C    -5.5686094   -1.9417189   -2.7444002 
C    -5.6608681   -3.1826298    1.7571804 
C    -4.7119905   -3.9087062    0.7875206 
H    -5.0401743   -3.7892451   -0.2656875 
H    -4.6904352   -4.9958098    1.0212701 
H    -3.6670587   -3.5351080    0.8766813 
C    -5.6737895   -1.0526012   -4.0067469 
H    -5.8536757    0.0090532   -3.7330353 
H    -6.5218045   -1.3987141   -4.6399235 
H    -4.7530822   -1.1097448   -4.6258261 
C    -7.0567040   -3.8391395    1.6491081 
H    -7.7837456   -3.3776971    2.3509747 
H    -6.9847918   -4.9217622    1.8959947 
H    -7.4676423   -3.7490369    0.6199092 
C    -6.7375210   -0.9884661    2.1026300 
C    -5.1291114   -3.3930968    3.1954710 
H    -4.1529285   -2.8787652    3.3360907 
H    -4.9811880   -4.4790885    3.3909028 
H    -5.8419810   -3.0140894    3.9576890 
C    -6.5428723   -0.5454248    3.4331712 
H    -5.5789790   -0.7480395    3.9253005 
C    -6.9248888   -1.9088243   -2.0232861 
H    -6.9141104   -2.5393671   -1.1103003 
H    -7.7246611   -2.2850392   -2.6989561 
H    -7.1857274   -0.8694544   -1.7287829 
C    -5.6346545    1.7780857   -1.1069651 
C    -4.0380912    1.7525156    2.3228626 
H    -3.9772886    2.4738973    3.1673332 
H    -2.9978203    1.5044948    2.0168338 
H    -4.5344074    0.8382421    2.7136884 
C    -2.2893397   -2.5260111   -1.9524637 
H    -2.6746088   -3.3350319   -1.3119718 
C    -7.9818830   -0.7110151    1.4921017 
H    -8.1526133   -1.0724207    0.4660868 
C    -4.8328365    2.3664405    1.1584429 
C    -7.5409781    0.1577816    4.1352693 
C    -8.7651996    0.4168177    3.4878995 
H    -9.5567649    0.9650417    4.0282918 
C    -4.8775421    2.3408594   -2.1608815 
H    -3.7838408    2.4045607   -2.0433400 
C    -9.0008250   -0.0084320    2.1658563 
C    -2.6601210   -0.4492680   -3.1553287 
H    -3.3260943    0.3852719   -3.4212210 
C    -6.2149340    2.8335476    1.6697960 
H    -6.8074941    1.9808328    2.0639107 
H    -6.7987528    3.3250994    0.8617128 
H    -6.0842297    3.5774134    2.4877233 
C    -7.2798200    0.6608362    5.5369177 
H    -6.6926385   -0.0711708    6.1336973 
H    -8.2258628    0.8705178    6.0810812 
H    -6.6925052    1.6087739    5.5187275 
C    -4.0549559    3.5949543    0.6368570 
H    -3.9122425    4.3237096    1.4660493 
H    -4.6014303    4.1147819   -0.1790731 
H    -3.0514862    3.2983290    0.2595243 
C    -7.0371989    1.7000671   -1.2599521 
H    -7.6293367    1.2722605   -0.4350094 
C    -5.4891065    2.8110064   -3.3383019 
C    -0.9512800   -2.5635904   -2.3938692 
C    -6.8901963    2.7041119   -3.4592603 
H    -7.3802542    3.0614309   -4.3820417 
C   -10.3127421    0.2868770    1.4736408 
H   -10.1795715    1.0269349    0.6499448 
H   -11.0625445    0.7053321    2.1786506 
H   -10.7484601   -0.6284502    1.0142967 
C    -0.4998706   -1.5383049   -3.2435098 
H     0.5456120   -1.5555764   -3.5982460 
C    -7.6781470    2.1502726   -2.4321881 
C    -1.3379954   -0.4721696   -3.6314515 
C    -4.6599213    3.4361973   -4.4378062 
H    -3.7025294    2.8894731   -4.5909407 
H    -4.3928380    4.4904319   -4.1924502 
H    -5.2060700    3.4505959   -5.4054680 
C    -0.0205325   -3.6572552   -1.9262543 
H     0.7785888   -3.8644663   -2.6709010 
H    -0.5665640   -4.6048140   -1.7261287 
H     0.4829830   -3.3561580   -0.9768412 
C    -9.1752956    2.0059347   -2.5887614 
H    -9.4573694    0.9480228   -2.8007980 
H    -9.5627873    2.6257224   -3.4257244 
H    -9.7155034    2.3033516   -1.6621646 
C    -0.7943107    0.6511789   -4.4829258 
H    -1.6010370    1.3336342   -4.8284182 
H    -0.2609911    0.2656878   -5.3804993 
H    -0.0602835    1.2594949   -3.9047440 
C    -3.1626178   -1.4751877   -2.3144023 
S    -2.2389456   -1.3792263    1.5450050 
C    -1.4400486   -0.2139796    0.5994104 
P    -1.2543693    1.0563376   -0.3848797 
194
VIII (P-S) Energy = -4778.768497420
Zr   -0.1353225   -0.1592347    4.2285496 
N    -0.8139393   -1.9739106    5.0368357 
N     1.7859315    0.4206912    4.9353324 
N    -1.5423257    1.3148633    4.7434623 
C    -0.0731566   -4.0659696    6.1939002 
H    -0.5808988   -4.7143647    5.4469922 
H    -0.0688820   -4.6063048    7.1668213 
H     0.9832214   -3.9314862    5.8727477 
C    -0.7925160   -2.7053937    6.3374028 
C     3.0431613   -0.3838581    4.7404617 
C     2.6591400   -1.7335231    4.1100350 
H     1.9593811   -2.3000848    4.7617960 
H     3.5636660   -2.3611147    3.9543919 
H     2.1944291   -1.5979036    3.1049957 
C    -2.2274806   -2.9526859    6.8587980 
H    -2.7849453   -1.9955161    6.9534736 
H    -2.1896410   -3.4376855    7.8602527 
H    -2.7954195   -3.6273536    6.1825514 
C     3.7443829   -0.6503125    6.0911548 
H     4.0490799    0.2977255    6.5845746 
H     4.6601109   -1.2621722    5.9322031 
H     3.0787864   -1.2026502    6.7900341 
C     1.9486922    1.6364867    5.6727071 
C     4.0405887    0.3270584    3.7962474 
H     3.5581993    0.5683441    2.8237992 
H     4.9115412   -0.3366862    3.5952570 
H     4.4345365    1.2624298    4.2469614 
C     2.4647875    2.8115784    5.0722250 
H     2.7426755    2.7861895    4.0070315 
C    -0.0424972   -1.8439812    7.3655916 
H     0.9973362   -1.6367208    7.0343657 
H     0.0042151   -2.3656429    8.3468956 
H    -0.5641091   -0.8741370    7.5174276 
C    -2.5358181    0.9833903    5.7213825 
C    -0.5171137    2.9248190    3.1599588 
H    -0.4845392    3.9921358    2.8476971 
H    -0.7003185    2.3098285    2.2549982 
H     0.4882687    2.6770983    3.5631830 
C    -0.6690358   -3.3432735    2.9784044 
H     0.4180407   -3.4245233    3.1370687 
C     1.5894394    1.6996211    7.0383908 
H     1.2106655    0.7848899    7.5212010 
C    -1.6144982    2.7258031    4.2188117 
C     2.6107313    4.0104319    5.7953340 
C     2.2359139    4.0300806    7.1543675 
H     2.3497637    4.9637442    7.7327263 
C    -3.8117862    0.5096251    5.3405574 
H    -4.0304528    0.3964593    4.2666260 
C     1.7220458    2.8843339    7.7906154 
C    -2.8426179   -2.5466500    3.7183353 
H    -3.4469931   -1.9884416    4.4491067 
C    -1.3938550    3.7396132    5.3641741 
H    -0.4040691    3.5866758    5.8465158 
H    -2.1830100    3.6529420    6.1419572 
H    -1.4293976    4.7774796    4.9632861 
C     3.1168554    5.2615459    5.1135353 
H     3.8516875    5.0248778    4.3136010 
H     3.6019049    5.9544124    5.8348350 
H     2.2812103    5.8222082    4.6324546 
C    -2.9800685    3.0037601    3.5507032 
H    -2.9813014    4.0277439    3.1138241 
H    -3.8170623    2.9486176    4.2793011 
H    -3.1741859    2.2776634    2.7306128 
C    -2.2631470    1.1319051    7.1008550 
H    -1.2761164    1.5225146    7.3975468 
C    -4.7910590    0.1795676    6.2983091 
C    -1.2513121   -3.9331792    1.8396835 
C    -4.4750310    0.3251083    7.6639976 
H    -5.2335189    0.0640685    8.4227583 
C     1.3134472    2.9138902    9.2463836 
H     0.2094248    2.8043060    9.3608990 
H     1.6057979    3.8678729    9.7348261 
H     1.7790474    2.0802034    9.8182698 
C    -2.6453958   -3.8295221    1.6749101 
H    -3.1153121   -4.2884665    0.7868838 
C    -3.2158977    0.7988487    8.0831139 
C    -3.4556874   -3.1408917    2.6008933 
C    -6.1557271   -0.3040397    5.8613352 
H    -6.0791855   -1.1116332    5.0983824 
H    -6.7474577    0.5188572    5.3980604 
H    -6.7446553   -0.6977357    6.7170814 
C    -0.3919363   -4.6107796    0.7983556 
H    -0.9587273   -5.3853967    0.2377507 
H     0.5015985   -5.0924825    1.2514477 
H    -0.0216250   -3.8673120    0.0537865 
C    -2.8758520    0.9128217    9.5518202 
H    -2.3331575    0.0061987    9.9092845 
H    -3.7874323    1.0182022   10.1787492 
H    -2.2152409    1.7850948    9.7530715 
C    -4.9410676   -2.9984584    2.3614629 
H    -5.4852593   -2.7385279    3.2953833 
H    -5.3837850   -3.9329609    1.9520766 
H    -5.1473445   -2.1897565    1.6217462 
C    -1.4435519   -2.6323606    3.9271562 
S    -1.6814097   -0.2453351    1.1543106 
C    -0.1287716   -0.1965165    1.9085148 
P     1.2839122   -0.2665709    0.9051543 
Zr    0.4814017   -0.0723385   -4.3343836 
N    -0.0678152    1.9270225   -4.6453568 
N     2.1033514   -0.6860087   -5.5414890 
N    -1.1912988   -1.2827821   -4.7537721 
C     0.7249850    4.1185957   -5.5618548 
H     0.4380227    4.6655046   -4.6375096 
H     0.6347153    4.8246091   -6.4174083 
H     1.7939924    3.8260741   -5.4701160 
C    -0.1782244    2.8845788   -5.7870048 
C     3.4942802   -0.1054877   -5.4924101 
C     3.4704052    1.1855819   -4.6545001 
H     2.7796229    1.9394702   -5.0882414 
H     4.4871012    1.6346612   -4.6188937 
H     3.1658409    0.9847670   -3.6017216 
C    -1.6361534    3.3655546   -5.9745958 
H    -2.3237753    2.5033800   -6.1125570 
H    -1.7072119    4.0186826   -6.8734941 
H    -1.9839733    3.9600359   -5.1025779 
C     4.0010448    0.2368520   -6.9107041 
H     4.0591632   -0.6671782   -7.5540676 
H     5.0196606    0.6807730   -6.8524764 
H     3.3336624    0.9726475   -7.4107069 
C     1.9381824   -1.7855475   -6.4446621 
C     4.4849760   -1.0911873   -4.8294390 
H     4.1211944   -1.3971125   -3.8237809 
H     5.4797084   -0.6065101   -4.7076372 
H     4.6329990   -2.0015288   -5.4479211 
C     2.3251810   -3.1015055   -6.0949721 
H     2.7503872   -3.2824529   -5.0955457 
C     0.2629127    2.1635860   -7.0714858 
H     1.3112321    1.8046520   -6.9950259 
H     0.1954812    2.8528461   -7.9419658 
H    -0.3941216    1.2900560   -7.2753385 
C    -2.2561543   -0.6523716   -5.4786274 
C    -0.2749474   -3.2540339   -3.5587814 
H    -0.3929693   -4.3463063   -3.3838491 
H    -0.2630065   -2.7497639   -2.5678031 
H     0.7127808   -3.1030775   -4.0442796 
C     0.6375781    2.8711134   -2.4668635 
H     1.6822471    2.8221261   -2.8127317 
C     1.3837745   -1.5769860   -7.7279212 
H     1.1003535   -0.5514827   -8.0142154 
C    -1.4243773   -2.7390943   -4.4392276 
C     2.1635662   -4.1801743   -6.9855604 
C     1.6049872   -3.9296588   -8.2552063 
H     1.4762995   -4.7672206   -8.9630191 
C    -3.3648110   -0.0849697   -4.8084558 
H    -3.3912244   -0.1310306   -3.7081698 
C     1.2067182   -2.6352547   -8.6413041 
C    -1.7285067    2.5069765   -2.8847785 
H    -2.5274202    2.1495737   -3.5513486 
C    -1.4718369   -3.5638631   -5.7458440 
H    -0.5289147   -3.4540378   -6.3228934 
H    -2.3195390   -3.2486186   -6.3920235 
H    -1.6135366   -4.6424924   -5.5093838 
C     2.5389815   -5.5831867   -6.5660340 
H     3.4381851   -5.5899075   -5.9121727 
H     2.7443723   -6.2330444   -7.4439559 
H     1.7137904   -6.0617006   -5.9881346 
C    -2.7458547   -2.9518143   -3.6667064 
H    -2.8529689   -4.0294056   -3.4091058 
H    -3.6323288   -2.6610982   -4.2699757 
H    -2.7505016   -2.3670723   -2.7209349 
C    -2.2275389   -0.5942305   -6.8905504 
H    -1.3732940   -1.0542918   -7.4137908 
C    -4.4151193    0.5310699   -5.5152078 
C     0.3517708    3.3738077   -1.1827636 
C    -4.3427613    0.5831232   -6.9227748 
H    -5.1575032    1.0709889   -7.4861868 
C     0.5957830   -2.3766126  -10.0002324 
H    -0.4778658   -2.0875461   -9.9139233 
H     0.6477717   -3.2755780  -10.6507752 
H     1.1106277   -1.5425120  -10.5275618 
C    -0.9958846    3.4593233   -0.7840452 
H    -1.2349288    3.8617458    0.2157483 
C    -3.2565403    0.0276338   -7.6259798 
C    -2.0466786    3.0224982   -1.6152047 
C    -5.6043907    1.1034138   -4.7767521 
H    -5.2924442    1.6531866   -3.8604619 
H    -6.3004017    0.2976430   -4.4465151 
H    -6.1862640    1.8023907   -5.4150725 
C     1.4669856    3.7753110   -0.2460439 
H     1.1486744    4.5808428    0.4509803 
H     2.3637670    4.1272368   -0.8005540 
H     1.7833140    2.9049585    0.3765382 
C    -3.1696859    0.1234690   -9.1323387 
H    -2.4790605    0.9422870   -9.4432401 
H    -4.1600529    0.3357747   -9.5893754 
H    -2.7773723   -0.8164729   -9.5807789 
C    -3.4734884    3.0507980   -1.1194548 
H    -4.2012323    2.9144801   -1.9487271 
H    -3.7115876    4.0072002   -0.6034179 
H    -3.6473608    2.2322311   -0.3818842 
C    -0.3871855    2.4354579   -3.3412226 
S     1.6248932   -0.6299808   -2.0958823 
C     0.5192854   -0.4276854   -0.7215919 
P    -1.2139281   -0.4564067   -0.9119307 
194
I(P-P) Energy = -4778.710066401
Zr    9.9295317    0.7608266    0.0356857 
N    10.2198585    1.0976754   -1.9946919 
N    11.3028839    1.8671064    1.1915530 
N    10.2610593   -1.2963600    0.3412130 
C    11.0554766    2.6388817   -3.7888795 
H    10.0783620    2.6632520   -4.3183688 
H    11.8550517    2.7772993   -4.5502459 
H    11.0954758    3.5031999   -3.0898943 
C    11.2611890    1.3030922   -3.0394732 
C    11.3659413    3.3740400    1.2391181 
C    10.4058418    3.9406617    0.1780903 
H    10.6874709    3.6019655   -0.8428010 
H    10.4366073    5.0520411    0.1876691 
H     9.3513783    3.6405754    0.3790455 
C    11.2194354    0.1419422   -4.0592120 
H    11.3810966   -0.8347084   -3.5535246 
H    12.0137391    0.2755970   -4.8275332 
H    10.2419554    0.1056515   -4.5885094 
C    12.7944966    3.8748103    0.9318538 
H    13.5267084    3.5031633    1.6804168 
H    12.8196823    4.9870172    0.9541294 
H    13.1311146    3.5433468   -0.0747605 
C    12.2240987    1.1947249    2.0592504 
C    10.9366078    3.9141386    2.6221564 
H     9.9221994    3.5497838    2.8956798 
H    10.9145062    5.0269569    2.6005219 
H    11.6500047    3.6122335    3.4181577 
C    11.9310418    0.9909359    3.4281544 
H    10.9705074    1.3550984    3.8263435 
C    12.6366656    1.3182623   -2.3543367 
H    12.7094696    2.1468774   -1.6182526 
H    13.4408372    1.4534961   -3.1106880 
H    12.8195366    0.3593401   -1.8233604 
C    10.9403780   -2.0572044   -0.6652325 
C     9.1248685   -1.1264148    2.5199406 
H     8.9392255   -1.6178190    3.4995785 
H     8.1377542   -0.8396149    2.0985281 
H     9.7018969   -0.2004718    2.7401559 
C     8.0798910    2.2714862   -2.4791637 
H     8.5740475    3.2307160   -2.2585551 
C    13.4619021    0.7229690    1.5657225 
H    13.7054991    0.9035354    0.5062200 
C     9.8891317   -2.0685618    1.5799107 
C    12.8316974    0.3271562    4.2839833 
C    14.0523324   -0.1339237    3.7519516 
H    14.7681712   -0.6510547    4.4147153 
C    10.2348393   -2.8749801   -1.5803667 
H     9.1378852   -2.9300734   -1.5057122 
C    14.3835247    0.0543813    2.3956837 
C     8.1916711   -0.1516660   -2.6743294 
H     8.7917823   -1.0729695   -2.6394251 
C    11.1638301   -2.5837575    2.2843428 
H    11.8327437   -1.7416916    2.5642482 
H    11.7314566   -3.2812201    1.6307777 
H    10.8902452   -3.1360104    3.2112536 
C    12.4723789    0.0853306    5.7322637 
H    11.9505336    0.9608039    6.1768483 
H    13.3718413   -0.1314185    6.3477461 
H    11.7838920   -0.7859899    5.8335433 
C     8.9682449   -3.2673066    1.2608537 
H     8.6448637   -3.7481961    2.2108933 
H     9.4829509   -4.0406728    0.6521041 
H     8.0563734   -2.9338161    0.7176804 
C    12.3487516   -2.0168000   -0.7621378 
H    12.9025329   -1.4091193   -0.0280559 
C    10.8993684   -3.6125352   -2.5775343 
C     6.7116271    2.2493802   -2.8049075 
C    12.3047538   -3.5256709   -2.6567269 
H    12.8370084   -4.0926988   -3.4404640 
C    15.6908074   -0.4570690    1.8334383 
H    15.5332102   -1.3593314    1.1967150 
H    16.4002015   -0.7414571    2.6397323 
H    16.1870706    0.3052517    1.1927113 
C     6.1043208    1.0038663   -3.0650744 
H     5.0298123    0.9768957   -3.3184763 
C    13.0441694   -2.7365551   -1.7558466 
C     6.8224495   -0.2058346   -2.9995282 
C    10.1210693   -4.4975528   -3.5250785 
H     9.1209292   -4.0694771   -3.7582498 
H     9.9473167   -5.5065768   -3.0833844 
H    10.6625566   -4.6486758   -4.4837736 
C     5.9051644    3.5260161   -2.8089319 
H     4.9677318    3.4200110   -3.3957173 
H     6.4843075    4.3773674   -3.2283689 
H     5.6184803    3.8063742   -1.7685419 
C    14.5487404   -2.6336646   -1.8612523 
H    14.8555875   -1.6506628   -2.2891092 
H    14.9704293   -3.4268753   -2.5149016 
H    15.0351497   -2.7154782   -0.8635771 
C     6.1372199   -1.5314210   -3.2377028 
H     6.8514054   -2.3027961   -3.6003638 
H     5.3164168   -1.4422845   -3.9820032 
H     5.6835404   -1.9197245   -2.2959476 
C     8.8430096    1.0779302   -2.4030081 
S     7.4986550    1.5679592    0.6838996 
C     7.4821070    1.8228286    2.3380408 
P     7.3661949    2.0913590    3.8975309 
Zr   -9.8742354    0.3766964    0.5718948 
N   -10.2193191   -1.0629731    2.0308566 
N   -11.0986883    2.0652848    0.8776832 
N   -10.3587990   -0.5194248   -1.2729493 
C   -11.0071351   -1.5996624    4.3532512 
H   -10.0551537   -2.0978981    4.6380772 
H   -11.8262568   -2.0836027    4.9303182 
H   -10.9515848   -0.5340480    4.6670709 
C   -11.2811301   -1.7243533    2.8374741 
C   -11.0515822    2.9592018    2.0927150 
C   -10.1192574    2.3229718    3.1387950 
H   -10.4867941    1.3216235    3.4512279 
H   -10.0669730    2.9648715    4.0451857 
H    -9.0798169    2.2195699    2.7500043 
C   -11.3630506   -3.2218946    2.4632802 
H   -11.5818093   -3.3472938    1.3807361 
H   -12.1689766   -3.7224778    3.0455330 
H   -10.4079814   -3.7447803    2.6908778 
C   -12.4563400    3.1189074    2.7152327 
H   -13.1667885    3.5932930    2.0047745 
H   -12.3986691    3.7642371    3.6198558 
H   -12.8772191    2.1359002    3.0203075 
C   -12.0094557    2.4864955   -0.1457164 
C   -10.5017623    4.3596782    1.7387158 
H    -9.4998152    4.2859837    1.2620828 
H   -10.4053476    4.9709222    2.6641207 
H   -11.1829369    4.9043154    1.0508191 
C   -11.6365156    3.4556275   -1.1064994 
H   -10.6233834    3.8864213   -1.0609062 
C   -12.6229506   -1.0491323    2.5121546 
H   -12.6049305    0.0287693    2.7801792 
H   -13.4459528   -1.5351645    3.0809125 
H   -12.8524179   -1.1374470    1.4283797 
C   -11.1674835   -1.7021481   -1.2825083 
C    -9.0811932    1.2339417   -2.4370436 
H    -8.8762167    1.7271651   -3.4119144 
H    -8.1020498    0.9590435   -1.9895309 
H    -9.5639587    2.0033764   -1.7939138 
C    -8.0230595   -0.9579238    3.2011101 
H    -8.4457891   -0.2203681    3.9012056 
C   -13.3147745    1.9484731   -0.2133953 
H   -13.6177147    1.2129630    0.5495359 
C    -9.9795162    0.0052436   -2.6323275 
C   -12.5249686    3.8713601   -2.1172981 
C   -13.8155878    3.3066281   -2.1544839 
H   -14.5229946    3.6295000   -2.9383786 
C   -10.6012790   -2.9899215   -1.4427375 
H    -9.5119489   -3.0785865   -1.5747478 
C   -14.2273298    2.3446283   -1.2113950 
C    -8.2988544   -2.4298868    1.2823038 
H    -8.9583676   -2.8694470    0.5192693 
C   -11.2479108    0.4096038   -3.4161164 
H   -11.8227855    1.1879628   -2.8695567 
H   -11.9133383   -0.4647545   -3.5848708 
H   -10.9663935    0.8178342   -4.4126461 
C   -12.0835958    4.8737848   -3.1591293 
H   -11.4299637    5.6594575   -2.7213906 
H   -12.9510322    5.3730896   -3.6421152 
H   -11.4957749    4.3781629   -3.9668746 
C    -9.1870185   -1.0354876   -3.4542702 
H    -8.8487460   -0.5736810   -4.4086011 
H    -9.8030813   -1.9231013   -3.7115830 
H    -8.2847928   -1.3759547   -2.8993259 
C   -12.5689833   -1.6081438   -1.1376203 
H   -13.0152179   -0.6043215   -1.0478504 
C   -11.3941082   -4.1521649   -1.4360926 
C    -6.6689442   -1.3217605    3.3034548 
C   -12.7875691   -4.0171754   -1.2632925 
H   -13.4193477   -4.9225193   -1.2459339 
C   -15.6117440    1.7388704   -1.2680276 
H   -15.5784598    0.6827982   -1.6254342 
H   -16.2768524    2.3009279   -1.9578783 
H   -16.0927728    1.7230341   -0.2647982 
C    -6.1502672   -2.2486863    2.3747733 
H    -5.0862218   -2.5355052    2.4451170 
C   -13.3907216   -2.7543638   -1.1161981 
C    -6.9430694   -2.8074125    1.3549318 
C   -10.7659728   -5.5131839   -1.6349144 
H    -9.7257346   -5.5465430   -1.2425776 
H   -10.7150045   -5.7793493   -2.7166137 
H   -11.3501000   -6.3125075   -1.1295493 
C    -5.7783617   -0.6795780    4.3402711 
H    -4.8835512   -1.3013555    4.5576261 
H    -6.3197132   -0.5019208    5.2948262 
H    -5.4159656    0.3113749    3.9797868 
C   -14.8822362   -2.6199456   -0.9096435 
H   -15.1193649   -2.3591383    0.1483144 
H   -15.4172430   -3.5640931   -1.1474450 
H   -15.3117337   -1.8120512   -1.5433235 
C    -6.3538998   -3.7604752    0.3413248 
H    -7.1128634   -4.4822159   -0.0326007 
H    -5.5048593   -4.3390222    0.7651342 
H    -5.9636127   -3.2064057   -0.5443432 
C    -8.8614860   -1.4990824    2.1914566 
S    -7.3722461    1.1972352    0.7749212 
C    -7.2661434    2.6866512    0.0192201 
P    -7.0628600    4.0990051   -0.6748076 
194
II(P-P) Energy = -4778.702033371
Zr    9.9371348    0.7644904    0.1247090 
N    10.1679208    1.0851266   -1.9250563 
N    11.3579022    1.8887865    1.2137874 
N    10.3015797   -1.2752955    0.4251261 
C    11.0504565    2.6175708   -3.7046468 
H    10.0783733    2.6443694   -4.2429503 
H    11.8587678    2.7478458   -4.4580787 
H    11.0865643    3.4865787   -3.0115247 
C    11.2403120    1.2839487   -2.9469686 
C    11.3984171    3.3966948    1.2617655 
C    10.4869554    3.9580591    0.1555669 
H    10.7915834    3.5933451   -0.8480775 
H    10.5390636    5.0687880    0.1464647 
H     9.4188304    3.6937502    0.3317268 
C    11.2311072    0.1250968   -3.9710430 
H    11.3557240   -0.8553175   -3.4626249 
H    12.0656258    0.2524393   -4.6966146 
H    10.2833441    0.1038039   -4.5513471 
C    12.8349254    3.9128824    1.0238786 
H    13.5337854    3.5499019    1.8075896 
H    12.8475737    5.0252278    1.0441209 
H    13.2246777    3.5821761    0.0362463 
C    12.3066638    1.2353192    2.0661293 
C    10.8894888    3.9358790    2.6187912 
H     9.8745905    3.5391939    2.8417993 
H    10.8302009    5.0470517    2.5876698 
H    11.5725802    3.6644019    3.4508647 
C    12.0694340    1.0772688    3.4526531 
H    11.1295940    1.4600468    3.8797843 
C    12.6012484    1.2984938   -2.2345510 
H    12.6606636    2.1222313   -1.4923013 
H    13.4192785    1.4380755   -2.9751217 
H    12.7765295    0.3362221   -1.7068821 
C    10.9202803   -2.0554151   -0.6049803 
C     9.3268329   -1.0429181    2.6674759 
H     9.1893877   -1.5121099    3.6661018 
H     8.3140288   -0.7591172    2.3082092 
H     9.9327628   -0.1240855    2.8344430 
C     8.0493002    2.2781147   -2.4135107 
H     8.5272118    3.2138282   -2.0811236 
C    13.5193285    0.7335392    1.5414446 
H    13.7241783    0.8770613    0.4686991 
C    10.0246970   -2.0154230    1.7070026 
C    12.9944175    0.4295868    4.2937269 
C    14.1891571   -0.0603606    3.7299258 
H    14.9249982   -0.5654808    4.3797961 
C    10.1502635   -2.8253681   -1.5058405 
H     9.0539219   -2.8186780   -1.4005399 
C    14.4671249    0.0825998    2.3563593 
C     8.1879302   -0.1110499   -2.8368711 
H     8.7838828   -1.0358583   -2.8467135 
C    11.3391878   -2.5194544    2.3422235 
H    12.0318706   -1.6768371    2.5531001 
H    11.8576541   -3.2455736    1.6795359 
H    11.1189158   -3.0378083    3.3022222 
C    12.6825330    0.2289233    5.7591248 
H    12.1528112    1.1065139    6.1899914 
H    13.6033345    0.0528685    6.3556386 
H    12.0185599   -0.6545945    5.9083544 
C     9.0851092   -3.2173751    1.4673691 
H     8.8430343   -3.7007032    2.4399884 
H     9.5554272   -3.9860183    0.8174078 
H     8.1306490   -2.8901473    0.9994657 
C    12.3266539   -2.0849376   -0.7322729 
H    12.9277024   -1.5060358   -0.0123238 
C    10.7536813   -3.5882009   -2.5239825 
C     6.6965650    2.2870166   -2.8025362 
C    12.1595513   -3.5773518   -2.6314149 
H    12.6433215   -4.1675350   -3.4292920 
C    15.7463526   -0.4589604    1.7591084 
H    15.5550749   -1.3776230    1.1559120 
H    16.4840279   -0.7270594    2.5453205 
H    16.2239916    0.2792139    1.0773321 
C     6.1162892    1.0769995   -3.2273827 
H     5.0576553    1.0728529   -3.5420375 
C    12.9610020   -2.8351318   -1.7425094 
C     6.8452450   -0.1297008   -3.2571979 
C     9.9065477   -4.4155702   -3.4642840 
H     8.9847463   -3.8717542   -3.7702752 
H     9.5758826   -5.3642226   -2.9811751 
H    10.4645568   -4.6901488   -4.3849536 
C     5.8810179    3.5539384   -2.7023476 
H     4.9414778    3.4882760   -3.2915849 
H     6.4513876    4.4415101   -3.0542618 
H     5.5977252    3.7477244   -1.6414587 
C    14.4663845   -2.8107776   -1.8800617 
H    14.8112783   -1.8658075   -2.3614888 
H    14.8367035   -3.6535927   -2.5020961 
H    14.9682489   -2.8682883   -0.8884104 
C     6.1876232   -1.4131569   -3.7110721 
H     6.9389755   -2.2020522   -3.9328159 
H     5.5758621   -1.2553812   -4.6268444 
H     5.5021468   -1.8147598   -2.9294384 
C     8.8109029    1.0856717   -2.4038727 
S     7.6217232    1.8188004    0.8614284 
C     6.6107929    0.9354053    1.8510467 
P     5.5534383    0.1939502    2.7721671 
Zr   -9.8742354    0.3766964    0.5718948 
N   -10.2193191   -1.0629731    2.0308566 
N   -11.0986883    2.0652848    0.8776832 
N   -10.3587990   -0.5194248   -1.2729493 
C   -11.0071351   -1.5996624    4.3532512 
H   -10.0551537   -2.0978981    4.6380772 
H   -11.8262568   -2.0836027    4.9303182 
H   -10.9515848   -0.5340480    4.6670709 
C   -11.2811301   -1.7243533    2.8374741 
C   -11.0515822    2.9592018    2.0927150 
C   -10.1192574    2.3229718    3.1387950 
H   -10.4867941    1.3216235    3.4512279 
H   -10.0669730    2.9648715    4.0451857 
H    -9.0798169    2.2195699    2.7500043 
C   -11.3630506   -3.2218946    2.4632802 
H   -11.5818093   -3.3472938    1.3807361 
H   -12.1689766   -3.7224778    3.0455330 
H   -10.4079814   -3.7447803    2.6908778 
C   -12.4563400    3.1189074    2.7152327 
H   -13.1667885    3.5932930    2.0047745 
H   -12.3986691    3.7642371    3.6198558 
H   -12.8772191    2.1359002    3.0203075 
C   -12.0094557    2.4864955   -0.1457164 
C   -10.5017623    4.3596782    1.7387158 
H    -9.4998152    4.2859837    1.2620828 
H   -10.4053476    4.9709222    2.6641207 
H   -11.1829369    4.9043154    1.0508191 
C   -11.6365156    3.4556275   -1.1064994 
H   -10.6233834    3.8864213   -1.0609062 
C   -12.6229506   -1.0491323    2.5121546 
H   -12.6049305    0.0287693    2.7801792 
H   -13.4459528   -1.5351645    3.0809125 
H   -12.8524179   -1.1374470    1.4283797 
C   -11.1674835   -1.7021481   -1.2825083 
C    -9.0811932    1.2339417   -2.4370436 
H    -8.8762167    1.7271651   -3.4119144 
H    -8.1020498    0.9590435   -1.9895309 
H    -9.5639587    2.0033764   -1.7939138 
C    -8.0230595   -0.9579238    3.2011101 
H    -8.4457891   -0.2203681    3.9012056 
C   -13.3147745    1.9484731   -0.2133953 
H   -13.6177147    1.2129630    0.5495359 
C    -9.9795162    0.0052436   -2.6323275 
C   -12.5249686    3.8713601   -2.1172981 
C   -13.8155878    3.3066281   -2.1544839 
H   -14.5229946    3.6295000   -2.9383786 
C   -10.6012790   -2.9899215   -1.4427375 
H    -9.5119489   -3.0785865   -1.5747478 
C   -14.2273298    2.3446283   -1.2113950 
C    -8.2988544   -2.4298868    1.2823038 
H    -8.9583676   -2.8694470    0.5192693 
C   -11.2479108    0.4096038   -3.4161164 
H   -11.8227855    1.1879628   -2.8695567 
H   -11.9133383   -0.4647545   -3.5848708 
H   -10.9663935    0.8178342   -4.4126461 
C   -12.0835958    4.8737848   -3.1591293 
H   -11.4299637    5.6594575   -2.7213906 
H   -12.9510322    5.3730896   -3.6421152 
H   -11.4957749    4.3781629   -3.9668746 
C    -9.1870185   -1.0354876   -3.4542702 
H    -8.8487460   -0.5736810   -4.4086011 
H    -9.8030813   -1.9231013   -3.7115830 
H    -8.2847928   -1.3759547   -2.8993259 
C   -12.5689833   -1.6081438   -1.1376203 
H   -13.0152179   -0.6043215   -1.0478504 
C   -11.3941082   -4.1521649   -1.4360926 
C    -6.6689442   -1.3217605    3.3034548 
C   -12.7875691   -4.0171754   -1.2632925 
H   -13.4193477   -4.9225193   -1.2459339 
C   -15.6117440    1.7388704   -1.2680276 
H   -15.5784598    0.6827982   -1.6254342 
H   -16.2768524    2.3009279   -1.9578783 
H   -16.0927728    1.7230341   -0.2647982 
C    -6.1502672   -2.2486863    2.3747733 
H    -5.0862218   -2.5355052    2.4451170 
C   -13.3907216   -2.7543638   -1.1161981 
C    -6.9430694   -2.8074125    1.3549318 
C   -10.7659728   -5.5131839   -1.6349144 
H    -9.7257346   -5.5465430   -1.2425776 
H   -10.7150045   -5.7793493   -2.7166137 
H   -11.3501000   -6.3125075   -1.1295493 
C    -5.7783617   -0.6795780    4.3402711 
H    -4.8835512   -1.3013555    4.5576261 
H    -6.3197132   -0.5019208    5.2948262 
H    -5.4159656    0.3113749    3.9797868 
C   -14.8822362   -2.6199456   -0.9096435 
H   -15.1193649   -2.3591383    0.1483144 
H   -15.4172430   -3.5640931   -1.1474450 
H   -15.3117337   -1.8120512   -1.5433235 
C    -6.3538998   -3.7604752    0.3413248 
H    -7.1128634   -4.4822159   -0.0326007 
H    -5.5048593   -4.3390222    0.7651342 
H    -5.9636127   -3.2064057   -0.5443432 
C    -8.8614860   -1.4990824    2.1914566 
S    -7.3722461    1.1972352    0.7749212 
C    -7.2661434    2.6866512    0.0192201 
P    -7.0628600    4.0990051   -0.6748076 
194
III(P-P) Energy = -4778.709241207
Zr    9.8306311    0.7198980    0.2051047 
N    10.0561957    1.0330181   -1.8615545 
N    11.3065882    1.8869313    1.2097307 
N    10.3479328   -1.2741743    0.5936988 
C    10.9840946    2.5731428   -3.6090802 
H    10.0214603    2.5993901   -4.1642946 
H    11.8061276    2.7083516   -4.3467198 
H    11.0033668    3.4402142   -2.9135627 
C    11.1625923    1.2363336   -2.8533168 
C    11.3648654    3.3972305    1.2665479 
C    10.4965147    3.9915230    0.1430893 
H    10.8225841    3.6308783   -0.8540822 
H    10.5754237    5.1007815    0.1518015 
H     9.4209519    3.7399104    0.2747412 
C    11.2073533    0.0901727   -3.8920851 
H    11.2808390   -0.8988328   -3.3910047 
H    12.0971782    0.2158315   -4.5491771 
H    10.3099841    0.0932416   -4.5466786 
C    12.8136912    3.8982293    1.0632481 
H    13.4911855    3.5368790    1.8657393 
H    12.8317750    5.0105686    1.0764370 
H    13.2256161    3.5601642    0.0874650 
C    12.2759187    1.2450361    2.0516795 
C    10.8447482    3.9432058    2.6185854 
H     9.8332160    3.5425543    2.8481817 
H    10.7776721    5.0536970    2.5798484 
H    11.5248299    3.6825426    3.4563530 
C    12.0839759    1.1218947    3.4490013 
H    11.1521790    1.5025603    3.8949499 
C    12.5039098    1.2531573   -2.1062823 
H    12.5338031    2.0598673   -1.3456843 
H    13.3380688    1.4153630   -2.8239392 
H    12.6756213    0.2819382   -1.5940609 
C    10.9197733   -2.0458081   -0.4706702 
C     9.3835159   -1.1092304    2.8629393 
H     9.2969594   -1.6039253    3.8549997 
H     8.3547975   -0.8651131    2.5216344 
H     9.9539577   -0.1686931    3.0221456 
C     7.9330124    2.2311748   -2.2532262 
H     8.3757785    3.1157499   -1.7682225 
C    13.4795439    0.7424753    1.5074368 
H    13.6526884    0.8565350    0.4267358 
C    10.1002442   -2.0391941    1.8686130 
C    13.0462504    0.5164292    4.2806255 
C    14.2309610    0.0270198    3.6961912 
H    14.9955473   -0.4445705    4.3380885 
C    10.0967029   -2.7446142   -1.3829495 
H     9.0036543   -2.6715175   -1.2647876 
C    14.4615108    0.1296570    2.3104555 
C     8.1512042   -0.0524889   -3.0489398 
H     8.7507903   -0.9703895   -3.1396383 
C    11.4393984   -2.5071226    2.4806270 
H    12.1133264   -1.6465822    2.6776471 
H    11.9633620   -3.2208577    1.8090428 
H    11.2495565   -3.0314003    3.4441132 
C    12.7879987    0.3609425    5.7621423 
H    12.2570267    1.2433723    6.1816279 
H    13.7326621    0.2234465    6.3311254 
H    12.1479479   -0.5293307    5.9659829 
C     9.2010924   -3.2708516    1.6261633 
H     8.9942469   -3.7769641    2.5954608 
H     9.6851310   -4.0111858    0.9538682 
H     8.2273704   -2.9699986    1.1800197 
C    12.3213756   -2.1436902   -0.6223084 
H    12.9629670   -1.6073122    0.0949040 
C    10.6435041   -3.5218345   -2.4221084 
C     6.6000389    2.2829367   -2.7152162 
C    12.0459619   -3.5866944   -2.5480647 
H    12.4860489   -4.1885728   -3.3624394 
C    15.7286214   -0.4122068    1.6876757 
H    15.5300588   -1.3468344    1.1119305 
H    16.4929072   -0.6536765    2.4569863 
H    16.1770566    0.3143622    0.9742498 
C     6.0765362    1.1553298   -3.3683826 
H     5.0374684    1.1847467   -3.7414532 
C    12.8987270   -2.9021879   -1.6598655 
C     6.8385351   -0.0213017   -3.5457748 
C     9.7395769   -4.2833620   -3.3655997 
H     8.9009864   -3.6487548   -3.7318202 
H     9.2782821   -5.1633651   -2.8607481 
H    10.2949871   -4.6605486   -4.2507147 
C     5.7655846    3.5206392   -2.4834792 
H     4.8057273    3.4806367   -3.0412627 
H     6.3059098    4.4430248   -2.7931930 
H     5.5234937    3.6358631   -1.4017159 
C    14.4001586   -2.9465815   -1.8321865 
H    14.7697426   -2.0406662   -2.3676069 
H    14.7205531   -3.8315091   -2.4230715 
H    14.9246358   -2.9781898   -0.8514877 
C     6.2273639   -1.2314621   -4.2135939 
H     6.9780539   -2.0362611   -4.3690942 
H     5.7902120   -0.9749097   -5.2046833 
H     5.4022172   -1.6562365   -3.5966352 
C     8.7242936    1.0709701   -2.3979494 
S     7.8442575    1.9865224    1.4906846 
C     7.2020778    0.6403930    0.7534190 
P     6.6929527   -0.6902824    0.0307456 
Zr   -9.8742354    0.3766964    0.5718948 
N   -10.2193191   -1.0629731    2.0308566 
N   -11.0986883    2.0652848    0.8776832 
N   -10.3587990   -0.5194248   -1.2729493 
C   -11.0071351   -1.5996624    4.3532512 
H   -10.0551537   -2.0978981    4.6380772 
H   -11.8262568   -2.0836027    4.9303182 
H   -10.9515848   -0.5340480    4.6670709 
C   -11.2811301   -1.7243533    2.8374741 
C   -11.0515822    2.9592018    2.0927150 
C   -10.1192574    2.3229718    3.1387950 
H   -10.4867941    1.3216235    3.4512279 
H   -10.0669730    2.9648715    4.0451857 
H    -9.0798169    2.2195699    2.7500043 
C   -11.3630506   -3.2218946    2.4632802 
H   -11.5818093   -3.3472938    1.3807361 
H   -12.1689766   -3.7224778    3.0455330 
H   -10.4079814   -3.7447803    2.6908778 
C   -12.4563400    3.1189074    2.7152327 
H   -13.1667885    3.5932930    2.0047745 
H   -12.3986691    3.7642371    3.6198558 
H   -12.8772191    2.1359002    3.0203075 
C   -12.0094557    2.4864955   -0.1457164 
C   -10.5017623    4.3596782    1.7387158 
H    -9.4998152    4.2859837    1.2620828 
H   -10.4053476    4.9709222    2.6641207 
H   -11.1829369    4.9043154    1.0508191 
C   -11.6365156    3.4556275   -1.1064994 
H   -10.6233834    3.8864213   -1.0609062 
C   -12.6229506   -1.0491323    2.5121546 
H   -12.6049305    0.0287693    2.7801792 
H   -13.4459528   -1.5351645    3.0809125 
H   -12.8524179   -1.1374470    1.4283797 
C   -11.1674835   -1.7021481   -1.2825083 
C    -9.0811932    1.2339417   -2.4370436 
H    -8.8762167    1.7271651   -3.4119144 
H    -8.1020498    0.9590435   -1.9895309 
H    -9.5639587    2.0033764   -1.7939138 
C    -8.0230595   -0.9579238    3.2011101 
H    -8.4457891   -0.2203681    3.9012056 
C   -13.3147745    1.9484731   -0.2133953 
H   -13.6177147    1.2129630    0.5495359 
C    -9.9795162    0.0052436   -2.6323275 
C   -12.5249686    3.8713601   -2.1172981 
C   -13.8155878    3.3066281   -2.1544839 
H   -14.5229946    3.6295000   -2.9383786 
C   -10.6012790   -2.9899215   -1.4427375 
H    -9.5119489   -3.0785865   -1.5747478 
C   -14.2273298    2.3446283   -1.2113950 
C    -8.2988544   -2.4298868    1.2823038 
H    -8.9583676   -2.8694470    0.5192693 
C   -11.2479108    0.4096038   -3.4161164 
H   -11.8227855    1.1879628   -2.8695567 
H   -11.9133383   -0.4647545   -3.5848708 
H   -10.9663935    0.8178342   -4.4126461 
C   -12.0835958    4.8737848   -3.1591293 
H   -11.4299637    5.6594575   -2.7213906 
H   -12.9510322    5.3730896   -3.6421152 
H   -11.4957749    4.3781629   -3.9668746 
C    -9.1870185   -1.0354876   -3.4542702 
H    -8.8487460   -0.5736810   -4.4086011 
H    -9.8030813   -1.9231013   -3.7115830 
H    -8.2847928   -1.3759547   -2.8993259 
C   -12.5689833   -1.6081438   -1.1376203 
H   -13.0152179   -0.6043215   -1.0478504 
C   -11.3941082   -4.1521649   -1.4360926 
C    -6.6689442   -1.3217605    3.3034548 
C   -12.7875691   -4.0171754   -1.2632925 
H   -13.4193477   -4.9225193   -1.2459339 
C   -15.6117440    1.7388704   -1.2680276 
H   -15.5784598    0.6827982   -1.6254342 
H   -16.2768524    2.3009279   -1.9578783 
H   -16.0927728    1.7230341   -0.2647982 
C    -6.1502672   -2.2486863    2.3747733 
H    -5.0862218   -2.5355052    2.4451170 
C   -13.3907216   -2.7543638   -1.1161981 
C    -6.9430694   -2.8074125    1.3549318 
C   -10.7659728   -5.5131839   -1.6349144 
H    -9.7257346   -5.5465430   -1.2425776 
H   -10.7150045   -5.7793493   -2.7166137 
H   -11.3501000   -6.3125075   -1.1295493 
C    -5.7783617   -0.6795780    4.3402711 
H    -4.8835512   -1.3013555    4.5576261 
H    -6.3197132   -0.5019208    5.2948262 
H    -5.4159656    0.3113749    3.9797868 
C   -14.8822362   -2.6199456   -0.9096435 
H   -15.1193649   -2.3591383    0.1483144 
H   -15.4172430   -3.5640931   -1.1474450 
H   -15.3117337   -1.8120512   -1.5433235 
C    -6.3538998   -3.7604752    0.3413248 
H    -7.1128634   -4.4822159   -0.0326007 
H    -5.5048593   -4.3390222    0.7651342 
H    -5.9636127   -3.2064057   -0.5443432 
C    -8.8614860   -1.4990824    2.1914566 
S    -7.3722461    1.1972352    0.7749212 
C    -7.2661434    2.6866512    0.0192201 
P    -7.0628600    4.0990051   -0.6748076 
194
IV(P-P) Energy = -4778.701043222
Zr    9.8306321    0.7198874    0.2050951 
N    10.0561949    1.0330095   -1.8615640 
N    11.3065915    1.8869181    1.2097207 
N    10.3479321   -1.2741858    0.5936865 
C    10.9840935    2.5731350   -3.6090891 
H    10.0214586    2.5993839   -4.1643024 
H    11.8061259    2.7083437   -4.3467294 
H    11.0033674    3.4402057   -2.9135707 
C    11.1625906    1.2363248   -2.8533273 
C    11.3648703    3.3972171    1.2665395 
C    10.4965190    3.9915118    0.1430824 
H    10.8225870    3.6308678   -0.8540898 
H    10.5754293    5.1007702    0.1517957 
H     9.4209561    3.7399002    0.2747352 
C    11.2073493    0.0901650   -3.8920969 
H    11.2808345   -0.8988412   -3.3910176 
H    12.0971736    0.2158235   -4.5491897 
H    10.3099794    0.0932355   -4.5466894 
C    12.8136964    3.8982146    1.0632386 
H    13.4911912    3.5368628    1.8657288 
H    12.8317814    5.0105539    1.0764288 
H    13.2256200    3.5601501    0.0874547 
C    12.2759222    1.2450209    2.0516678 
C    10.8447551    3.9431915    2.6185781 
H     9.8332228    3.5425409    2.8481751 
H    10.7776802    5.0536829    2.5798424 
H    11.5248375    3.6825267    3.4563447 
C    12.0839808    1.1218783    3.4489897 
H    11.1521847    1.5025444    3.8949397 
C    12.5039089    1.2531463   -2.1062942 
H    12.5338038    2.0598555   -1.3456953 
H    13.3380673    1.4153519   -2.8239518 
H    12.6756199    0.2819265   -1.5940740 
C    10.9197707   -2.0458191   -0.4706839 
C     9.3835177   -1.1092433    2.8629283 
H     9.2969617   -1.6039392    3.8549882 
H     8.3547993   -0.8651246    2.5216247 
H     9.9539607   -0.1687068    3.0221349 
C     7.9330124    2.2311688   -2.2532322 
H     8.3757800    3.1157429   -1.7682280 
C    13.4795462    0.7424594    1.5074233 
H    13.6526898    0.8565201    0.4267222 
C    10.1002440   -2.0392067    1.8686001 
C    13.0462555    0.5164109    4.2806123 
C    14.2309649    0.0270008    3.6961762 
H    14.9955514   -0.4445909    4.3380722 
C    10.0966986   -2.7446234   -1.3829631 
H     9.0036502   -2.6715257   -1.2648000 
C    14.4615134    0.1296393    2.3104403 
C     8.1512009   -0.0524943   -3.0489485 
H     8.7507859   -0.9703954   -3.1396486 
C    11.4393984   -2.5071373    2.4806122 
H    12.1133275   -1.6465979    2.6776325 
H    11.9633605   -3.2208722    1.8090268 
H    11.2495569   -3.0314158    3.4440981 
C    12.7880052    0.3609229    5.7621292 
H    12.2570345    1.2433528    6.1816163 
H    13.7326690    0.2234253    6.3311112 
H    12.1479536   -0.5293498    5.9659695 
C     9.2010907   -3.2708630    1.6261501 
H     8.9942457   -3.7769763    2.5954473 
H     9.6851277   -4.0111970    0.9538537 
H     8.2273685   -2.9700085    1.1800079 
C    12.3213727   -2.1437025   -0.6223236 
H    12.9629654   -1.6073260    0.0948886 
C    10.6434978   -3.5218432   -2.4221233 
C     6.6000385    2.2829326   -2.7152208 
C    12.0459554   -3.5867044   -2.5480813 
H    12.4860409   -4.1885824   -3.3624570 
C    15.7286228   -0.4122252    1.6876586 
H    15.5300585   -1.3468520    1.1119126 
H    16.4929091   -0.6536965    2.4569682 
H    16.1770580    0.3143441    0.9742330 
C     6.0765338    1.1553269   -3.3683878 
H     5.0374657    1.1847454   -3.7414572 
C    12.8987221   -2.9021998   -1.6598822 
C     6.8385313   -0.0213052   -3.5457820 
C     9.7395688   -4.2833688   -3.3656146 
H     8.9009786   -3.6487603   -3.7318335 
H     9.2782736   -5.1633719   -2.8607634 
H    10.2949777   -4.6605550   -4.2507305 
C     5.7655857    3.5206358   -2.4834816 
H     4.8057278    3.4806349   -3.0412641 
H     6.3059116    4.4430211   -2.7931950 
H     5.5234961    3.6358587   -1.4017179 
C    14.4001536   -2.9465948   -1.8322049 
H    14.7697380   -2.0406793   -2.3676247 
H    14.7205465   -3.8315221   -2.4230911 
H    14.9246317   -2.9782047   -0.8515066 
C     6.2273581   -1.2314642   -4.2136018 
H     6.9780471   -2.0362639   -4.3691037 
H     5.7902055   -0.9749104   -5.2046905 
H     5.4022117   -1.6562385   -3.5966426 
C     8.7242922    1.0709634   -2.3979575 
S     7.8442612    1.9865126    1.4906784 
C     7.2020792    0.6403846    0.7534121 
P     6.6929520   -0.6902895    0.0307378 
Zr   -9.8756812    0.4727779    0.5238030 
N   -10.1654042   -1.0027007    1.9716798 
N   -11.1492304    2.1176608    0.8834776 
N   -10.3924539   -0.4153143   -1.3022997 
C   -10.9995343   -1.5205204    4.2813234 
H   -10.0538023   -2.0269899    4.5720816 
H   -11.8280749   -1.9972977    4.8507697 
H   -10.9347957   -0.4569037    4.5995881 
C   -11.2614295   -1.6405565    2.7628541 
C   -11.0704688    3.0159354    2.0937677 
C   -10.1806010    2.3491857    3.1582421 
H   -10.5652241    1.3473749    3.4429561 
H   -10.1493731    2.9777866    4.0749740 
H    -9.1269857    2.2493301    2.8099677 
C   -11.3883625   -3.1381269    2.3986073 
H   -11.5702678   -3.2682310    1.3100185 
H   -12.2393341   -3.5935594    2.9532056 
H   -10.4701838   -3.7014010    2.6729318 
C   -12.4736441    3.2419461    2.6989748 
H   -13.1545447    3.7390659    1.9754155 
H   -12.3990878    3.8918005    3.5989560 
H   -12.9409723    2.2806725    3.0060487 
C   -12.0954831    2.5305819   -0.1100052 
C   -10.4481329    4.3869867    1.7414323 
H    -9.4556410    4.2533019    1.2574793 
H   -10.3062201    4.9884083    2.6673411 
H   -11.1032344    4.9731489    1.0632369 
C   -11.7880858    3.5483176   -1.0442780 
H   -10.7957514    4.0239159   -1.0065657 
C   -12.5851266   -0.9384729    2.4226774 
H   -12.5481397    0.1415283    2.6781458 
H   -13.4209737   -1.4018068    2.9917253 
H   -12.8122100   -1.0360543    1.3391025 
C   -11.1315485   -1.6426909   -1.3188755 
C    -9.2785188    1.4487538   -2.4514409 
H    -9.1261308    1.9761554   -3.4183688 
H    -8.2668584    1.2227102   -2.0500848 
H    -9.7920393    2.1713293   -1.7781083 
C    -7.9822829   -0.8934522    3.1438114 
H    -8.3723637   -0.0540907    3.7417236 
C   -13.3745749    1.9336270   -0.1777755 
H   -13.6305391    1.1596705    0.5632421 
C   -10.1114705    0.1765238   -2.6583291 
C   -12.7107290    3.9549188   -2.0269040 
C   -13.9741131    3.3318643   -2.0630099 
H   -14.7088171    3.6457569   -2.8249610 
C   -10.4820397   -2.8903708   -1.4560958 
H    -9.3851326   -2.9051147   -1.5538933 
C   -14.3220499    2.3198616   -1.1468721 
C    -8.3224875   -2.5812238    1.4289706 
H    -8.9882231   -3.0667931    0.6999009 
C   -11.4281518    0.5304922   -3.3841580 
H   -12.0312954    1.2520064   -2.7925161 
H   -12.0446620   -0.3751636   -3.5710491 
H   -11.2017532    0.9926814   -4.3710597 
C   -12.3279312    5.0048741   -3.0446383 
H   -11.6862171    5.7950931   -2.5973908 
H   -13.2217930    5.4938416   -3.4880905 
H   -11.7480608    4.5540517   -3.8838841 
C    -9.2967739   -0.7982090   -3.5366610 
H    -9.0452698   -0.3075269   -4.5031921 
H    -9.8685358   -1.7225000   -3.7674217 
H    -8.3442919   -1.0833559   -3.0381583 
C   -12.5402197   -1.6300442   -1.2159010 
H   -13.0484933   -0.6553480   -1.1365821 
C   -11.2041953   -4.0990110   -1.4670430 
C    -6.6511782   -1.3147395    3.3204322 
C   -12.6078149   -4.0469723   -1.3428984 
H   -13.1840783   -4.9887232   -1.3448507 
C   -15.6757874    1.6486460   -1.2024305 
H   -15.5985505    0.6134676   -1.6107725 
H   -16.3841964    2.2080011   -1.8500298 
H   -16.1305685    1.5616482   -0.1907590 
C    -6.1838654   -2.3932309    2.5454685 
H    -5.1431568   -2.7373996    2.6801667 
C   -13.2918747   -2.8221106   -1.2204119 
C    -7.0034472   -3.0416647    1.5991594 
C   -10.4849125   -5.4189641   -1.6304459 
H    -9.5297377   -5.4378834   -1.0593157 
H   -10.2264687   -5.6087059   -2.6981370 
H   -11.1083945   -6.2712536   -1.2849369 
C    -5.7384994   -0.5821764    4.2748502 
H    -4.8304806   -1.1752733    4.5155764 
H    -6.2533336   -0.3316447    5.2283765 
H    -5.4001165    0.3799518    3.8243242 
C   -14.7949204   -2.7774749   -1.0635985 
H   -15.0836704   -2.6060641   -0.0001222 
H   -15.2710666   -3.7279098   -1.3866946 
H   -15.2431483   -1.9489621   -1.6561648 
C    -6.4656117   -4.1878996    0.7730278 
H    -7.2855588   -4.7820725    0.3138326 
H    -5.8447164   -4.8768683    1.3871981 
H    -5.8172157   -3.8190074   -0.0551737 
C    -8.8331921   -1.5007062    2.1901128 
S    -7.4912555    1.5735204    0.8749608 
C    -6.4687143    1.6792039   -0.4384895 
P    -5.4052026    1.8373804   -1.6047770 
194
V(P-P) Energy = -4778.708380021
Zr    9.7346234    0.7171939    0.2066242 
N     9.9606760    1.0297321   -1.8597563 
N    11.2096281    1.8850718    1.2118806 
N    10.2527972   -1.2767054    0.5954871 
C    10.8873549    2.5713647   -3.6067234 
H     9.9247666    2.5969699   -4.1620416 
H    11.7093817    2.7073724   -4.3442365 
H    10.9058952    3.4383455   -2.9110550 
C    11.0669153    1.2345790   -2.8512451 
C    11.2666903    3.3953092    1.2687693 
C    10.3980635    3.9886961    0.1450347 
H    10.7245005    3.6279956   -0.8520102 
H    10.4762729    5.0980240    0.1534953 
H     9.3226256    3.7365728    0.2766814 
C    11.1126998    0.0887463   -3.8902905 
H    11.1871682   -0.9002898   -3.3894348 
H    12.0023753    0.2154056   -4.5474020 
H    10.2152466    0.0912376   -4.5447612 
C    12.7151793    3.8975906    1.0658408 
H    13.3928851    3.5364708    1.8682615 
H    12.7324225    5.0099377    1.0795013 
H    13.1275258    3.5601770    0.0900268 
C    12.1790721    1.2439209    2.0540899 
C    10.7460959    3.9407262    2.6208316 
H     9.7347176    3.5396092    2.8503308 
H    10.6784599    5.0511992    2.5824376 
H    11.4263078    3.6801134    3.4585222 
C    11.9864580    1.1203057    3.4512555 
H    11.0540752    1.5001598    3.8967137 
C    12.4081654    1.2525376   -2.1041259 
H    12.4370428    2.0588666   -1.3430535 
H    13.2422113    1.4158837   -2.8216433 
H    12.5808915    0.2813217   -1.5923583 
C    10.8256692   -2.0478841   -0.4687517 
C     9.2880338   -1.1131086    2.8645429 
H     9.2012790   -1.6081725    3.8563937 
H     8.2592752   -0.8696864    2.5228127 
H     9.8574663   -0.1720318    3.0242258 
C     7.8366017    2.2271614   -2.2514286 
H     8.2785731    3.1119179   -1.7659898 
C    13.3832143    0.7421862    1.5102679 
H    13.5567655    0.8566162    0.4296645 
C    10.0056513   -2.0423646    1.8701154 
C    12.9487767    0.5154077    4.2832290 
C    14.1340716    0.0268656    3.6992343 
H    14.8986785   -0.4443700    4.3413676 
C    10.0034847   -2.7472440   -1.3814164 
H     8.9103327   -2.6748487   -1.2637189 
C    14.3652158    0.1298961    2.3136462 
C     8.0564796   -0.0562238   -3.0475417 
H     8.6567794   -0.9736222   -3.1385310 
C    11.3450052   -2.5096667    2.4824124 
H    12.0183491   -1.6487512    2.6797594 
H    11.8697121   -3.2229387    1.8109263 
H    11.1552325   -3.0340765    3.4458178 
C    12.6899580    0.3592071    5.7645660 
H    12.1585682    1.2412631    6.1842918 
H    13.6344777    0.2217981    6.3338196 
H    12.0502360   -0.5314511    5.9677720 
C     9.1073041   -3.2745603    1.6272034 
H     8.9007243   -3.7810124    2.5963858 
H     9.5918892   -4.0143717    0.9547218 
H     8.1334442   -2.9742422    1.1810013 
C    12.2273895   -2.1444849   -0.6202328 
H    12.8683915   -1.6075831    0.0971038 
C    10.5511929   -3.5237638   -2.4206344 
C     6.5036477    2.2780342   -2.7136767 
C    11.9537375   -3.5873785   -2.5463205 
H    12.3945256   -4.1886495   -3.3607663 
C    15.6328960   -0.4110559    1.6912714 
H    15.4351199   -1.3457029    1.1152786 
H    16.3970671   -0.6521355    2.4608170 
H    16.0810693    0.3159535    0.9781226 
C     5.9810540    1.1502210   -3.3672612 
H     4.9420790    1.1790795   -3.7406077 
C    12.8056890   -2.9023303   -1.6577554 
C     6.7439185   -0.0258454   -3.5447340 
C     9.6480141   -4.2854493   -3.3647236 
H     8.8091216   -3.6512100   -3.7308780 
H     9.1872412   -5.1660557   -2.8604460 
H    10.2038873   -4.6618563   -4.2498925 
C     5.6678442    3.5148252   -2.4819097 
H     4.7097129    3.4754382   -3.0426985 
H     6.2087031    4.4381933   -2.7877150 
H     5.4220486    3.6274298   -1.4006853 
C    14.3072012   -2.9453695   -1.8298655 
H    14.6761668   -2.0388809   -2.3647598 
H    14.6283738   -3.8297023   -2.4212228 
H    14.8315905   -2.9771354   -0.8491297 
C     6.1338694   -1.2360699   -4.2134419 
H     6.8848260   -2.0409095   -4.3674984 
H     5.6985062   -0.9795530   -5.2053364 
H     5.3074721   -1.6606713   -3.5980688 
C     8.6287230    1.0674772   -2.3962389 
S     7.7490588    1.9814848    1.4906375 
C     7.1063071    0.6352454    0.7543336 
P     6.5975270   -0.6952827    0.0312493 
Zr   -9.6664434    0.5060783    0.4369935 
N    -9.9678910   -0.9843221    1.8880958 
N   -10.9916969    2.1202168    0.8719738 
N   -10.3265484   -0.2680008   -1.3964263 
C   -10.8503769   -1.4555063    4.1870417 
H    -9.9173935   -1.9786321    4.4894955 
H   -11.6937465   -1.9095835    4.7533530 
H   -10.7639540   -0.3915715    4.4977368 
C   -11.1009627   -1.5832880    2.6669102 
C   -10.9235616    3.0322729    2.0765911 
C   -10.0650791    2.3777758    3.1739160 
H   -10.4660232    1.3844724    3.4626860 
H   -10.0548610    3.0227688    4.0798089 
H    -9.0079428    2.2512226    2.8516733 
C   -11.2905612   -3.0812703    2.3276892 
H   -11.4210793   -3.2288724    1.2342015 
H   -12.1978672   -3.4692052    2.8431187 
H   -10.4288909   -3.6927015    2.6704177 
C   -12.3347294    3.2772743    2.6598875 
H   -13.0002610    3.7846716    1.9296842 
H   -12.2611426    3.9246049    3.5617477 
H   -12.8192642    2.3230939    2.9613586 
C   -11.9678787    2.5271762   -0.0986059 
C   -10.2957661    4.4031695    1.7256643 
H    -9.3108388    4.2746831    1.2257697 
H   -10.1391952    4.9985888    2.6530950 
H   -10.9539678    4.9980336    1.0583794 
C   -11.7173726    3.5811307   -1.0101606 
H   -10.7362324    4.0802073   -0.9917246 
C   -12.3981721   -0.8460503    2.3048378 
H   -12.3235150    0.2378185    2.5282079 
H   -13.2500928   -1.2667823    2.8831120 
H   -12.6245796   -0.9661137    1.2234835 
C   -11.0129297   -1.5266939   -1.3940343 
C    -9.2416220    1.5958586   -2.6028100 
H    -9.1483469    2.1179610   -3.5800953 
H    -8.2139030    1.3657817   -2.2489689 
H    -9.7232113    2.3110384   -1.9012950 
C    -7.7753780   -0.8068520    3.0095671 
H    -8.1201685    0.1315797    3.4723839 
C   -13.2345533    1.9022188   -0.1495573 
H   -13.4513786    1.0999948    0.5717887 
C   -10.0804387    0.3160946   -2.7640380 
C   -12.6837346    4.0000491   -1.9454700 
C   -13.9325145    3.3482390   -1.9631529 
H   -14.7005305    3.6710445   -2.6877046 
C   -10.2972968   -2.7428616   -1.4743470 
H    -9.1974310   -2.7013483   -1.5256776 
C   -14.2226310    2.2954376   -1.0736111 
C    -8.2183121   -2.7386231    1.6066365 
H    -8.8948770   -3.2836194    0.9316998 
C   -11.4217011    0.6668614   -3.4460428 
H   -12.0119775    1.3775390   -2.8295694 
H   -12.0352838   -0.2425617   -3.6233556 
H   -11.2280682    1.1386530   -4.4355673 
C   -12.3659366    5.0981073   -2.9348999 
H   -11.7373618    5.8936658   -2.4783134 
H   -13.2892499    5.5724213   -3.3319112 
H   -11.7992156    4.6985462   -3.8084134 
C    -9.2989776   -0.6624969   -3.6674037 
H    -9.0867443   -0.1766616   -4.6458786 
H    -9.8753590   -1.5909073   -3.8679820 
H    -8.3271535   -0.9416111   -3.2033687 
C   -12.4237857   -1.5825724   -1.3315654 
H   -12.9821992   -0.6343263   -1.2795734 
C   -10.9579125   -3.9864557   -1.4917987 
C    -6.4665888   -1.2705001    3.2644791 
C   -12.3652997   -4.0024551   -1.4169218 
H   -12.8937399   -4.9719155   -1.4244345 
C   -15.5595609    1.5894904   -1.1097250 
H   -15.4689187    0.5719069   -1.5578433 
H   -16.3037797    2.1514499   -1.7135918 
H   -15.9783883    1.4535509   -0.0879536 
C    -6.0693756   -2.4916190    2.6958923 
H    -5.0506381   -2.8697647    2.8929804 
C   -13.1131058   -2.8113214   -1.3334397 
C    -6.9329418   -3.2405521    1.8652537 
C   -10.1679991   -5.2709394   -1.6073182 
H    -9.3060149   -5.2869363   -0.9023840 
H    -9.7463979   -5.3952595   -2.6314258 
H   -10.7988388   -6.1607239   -1.3963859 
C    -5.5242199   -0.4495809    4.1129130 
H    -4.5922117   -1.0059718    4.3491108 
H    -5.9970738   -0.1460243    5.0737054 
H    -5.2339195    0.4881269    3.5852626 
C   -14.6196490   -2.8458244   -1.2102353 
H   -14.9373565   -2.7589862   -0.1446052 
H   -15.0429838   -3.7954437   -1.6027076 
H   -15.0954546   -2.0029787   -1.7587609 
C    -6.4552241   -4.5270969    1.2323608 
H    -7.2806182   -5.0584411    0.7109730 
H    -6.0250031   -5.2206847    1.9891966 
H    -5.6549899   -4.3314636    0.4816677 
C    -8.6650721   -1.5170691    2.1745691 
S    -7.5220531    2.1056917    0.6600688 
C    -7.0297663    0.6811845   -0.0442734 
P    -6.6685399   -0.7112900   -0.7391510 
194
VI(P-P) Energy = -4778.713803428
Zr    4.6365455    0.5672329    0.2959241 
N     4.8747990    0.9063951   -1.7651466 
N     6.0572871    1.7868382    1.3264269 
N     5.2208590   -1.4107163    0.6822012 
C     5.7586462    2.4973684   -3.4883502 
H     4.8024966    2.4860310   -4.0550590 
H     6.5832780    2.6740254   -4.2143171 
H     5.7311696    3.3586266   -2.7859294 
C     5.9847486    1.1636947   -2.7399262 
C     6.0623001    3.2975342    1.3943565 
C     5.1858401    3.8699540    0.2657476 
H     5.5304625    3.5220466   -0.7296431 
H     5.2319919    4.9810695    0.2784776 
H     4.1175554    3.5854879    0.3873044 
C     6.0931957    0.0287173   -3.7863560 
H     6.2036960   -0.9598852   -3.2913071 
H     6.9850373    0.1985483   -4.4307369 
H     5.2049705   -0.0027118   -4.4524994 
C     7.4953677    3.8497255    1.2103377 
H     8.1771132    3.5035773    2.0160138 
H     7.4757124    4.9618881    1.2343724 
H     7.9279224    3.5357898    0.2354256 
C     7.0327654    1.1733335    2.1811359 
C     5.5107116    3.8164170    2.7447515 
H     4.5101663    3.3821861    2.9609867 
H     5.4082688    4.9244426    2.7131912 
H     6.1902605    3.5711347    3.5876773 
C     6.8171491    1.0278241    3.5729043 
H     5.8630971    1.3704337    4.0026360 
C     7.3146481    1.2322714   -1.9752302 
H     7.2986442    2.0311700   -1.2061263 
H     8.1496902    1.4391031   -2.6803497 
H     7.5237422    0.2647342   -1.4700354 
C     5.8393457   -2.1461809   -0.3816099 
C     4.2198526   -1.3132404    2.9404244 
H     4.1376658   -1.8262937    3.9236916 
H     3.1887456   -1.1002131    2.5854485 
H     4.7526410   -0.3548086    3.1209328 
C     2.7059174    2.0185853   -2.1694661 
H     3.1039122    2.9147646   -1.6671377 
C     8.2654033    0.7211436    1.6572273 
H     8.4559603    0.8536864    0.5813803 
C     4.9843627   -2.2011147    1.9430617 
C     7.7835001    0.4485604    4.4183842 
C     8.9971054    0.0091521    3.8539715 
H     9.7649191   -0.4416197    4.5069002 
C     5.0592736   -2.8687002   -1.3132955 
H     3.9624516   -2.8403320   -1.2115291 
C     9.2524047    0.1357940    2.4744293 
C     3.0324321   -0.2439757   -2.9896501 
H     3.6708761   -1.1349599   -3.0830551 
C     6.3312676   -2.6272038    2.5686718 
H     6.9687285   -1.7440083    2.7862085 
H     6.8917687   -3.3110685    1.8954713 
H     6.1483762   -3.1710817    3.5226399 
C     7.5000148    0.2678494    5.8924409 
H     6.9470971    1.1357651    6.3141240 
H     8.4358937    0.1375074    6.4773717 
H     6.8704249   -0.6351186    6.0716089 
C     4.1339760   -3.4617010    1.6720663 
H     3.9333878   -3.9887542    2.6316706 
H     4.6533127   -4.1746202    0.9964526 
H     3.1562777   -3.1893664    1.2158606 
C     7.2457163   -2.1834284   -0.5140280 
H     7.8538268   -1.6278809    0.2177300 
C     5.6529108   -3.6112962   -2.3518752 
C     1.3774786    2.0192795   -2.6458295 
C     7.0587106   -3.6162169   -2.4579308 
H     7.5351800   -4.1898733   -3.2722185 
C    10.5512254   -0.3525571    1.8730488 
H    10.3986866   -1.2860487    1.2816197 
H    11.3070295   -0.5764768    2.6559827 
H    10.9884510    0.3987709    1.1785300 
C     0.9118864    0.8787955   -3.3220995 
H    -0.1228868    0.8683861   -3.7070648 
C     7.8692168   -2.9058726   -1.5507892 
C     1.7259449   -0.2611006   -3.5044127 
C     4.7953398   -4.3994170   -3.3165963 
H     3.9266289   -3.8020138   -3.6749541 
H     4.3785743   -5.3130960   -2.8330792 
H     5.3744909   -4.7286059   -4.2057051 
C     0.4741046    3.2025829   -2.3937893 
H    -0.3772772    3.2294694   -3.1073563 
H     1.0257099    4.1652826   -2.4705280 
H     0.0395901    3.1519853   -1.3682470 
C     9.3735220   -2.8844545   -1.7013092 
H     9.7136093   -1.9465958   -2.1999909 
H     9.7377684   -3.7353939   -2.3161960 
H     9.8850497   -2.9283250   -0.7141304 
C     1.1762090   -1.4819272   -4.2053913 
H     1.9306877   -2.2962642   -4.2629097 
H     0.8525175   -1.2443667   -5.2442078 
H     0.2825395   -1.8817918   -3.6734571 
C     3.5487836    0.8945332   -2.3184017 
S     2.6113507    1.7602006    1.5811433 
C     2.0411334    0.3995302    0.8144589 
P     1.5446643   -0.9243390    0.0650575 
Zr   -4.6282454    0.6514380    0.3613301 
N    -4.8888528   -0.8649235    1.7939909 
N    -6.0250748    2.2083108    0.7971786 
N    -5.2208843   -0.1234589   -1.4968165 
C    -5.7793150   -1.3932883    4.0763446 
H    -4.8282200   -1.8800139    4.3830767 
H    -6.6091057   -1.8881679    4.6284388 
H    -5.7404403   -0.3301229    4.3990459 
C    -6.0073489   -1.5145280    2.5520741 
C    -6.0147989    3.1091040    2.0117825 
C    -5.1461280    2.4803362    3.1162390 
H    -5.5030057    1.4642301    3.3825522 
H    -5.1845993    3.1109551    4.0315134 
H    -4.0785536    2.4096502    2.8126039 
C    -6.1359257   -3.0150369    2.1954168 
H    -6.2466154   -3.1552690    1.0987380 
H    -7.0344647   -3.4423570    2.6949114 
H    -5.2559251   -3.5968352    2.5428727 
C    -7.4445430    3.2872032    2.5742034 
H    -8.1197034    3.7716867    1.8372258 
H    -7.4138078    3.9290761    3.4824369 
H    -7.8916436    2.3102230    2.8599854 
C    -6.9966151    2.5876677   -0.1880571 
C    -5.4422858    4.5103202    1.6862775 
H    -4.4438956    4.4315589    1.2031318 
H    -5.3286337    5.1016760    2.6225653 
H    -6.1146916    5.0828119    1.0135037 
C    -6.7681679    3.6584142   -1.0859653 
H    -5.8068256    4.1933801   -1.0432110 
C    -7.3281808   -0.8242544    2.1819204 
H    -7.2983499    0.2596256    2.4153214 
H    -8.1693882   -1.2827405    2.7471176 
H    -7.5386327   -0.9427951    1.0971085 
C    -5.8567321   -1.4082730   -1.5133560 
C    -4.1944378    1.7917899   -2.6765332 
H    -4.1058507    2.3200974   -3.6511335 
H    -3.1655992    1.6014471   -2.3026568 
H    -4.7159749    2.4843623   -1.9812617 
C    -2.7127573   -0.6115929    2.9364423 
H    -3.0956818    0.3113954    3.4004427 
C    -8.2383959    1.9171156   -0.2689147 
H    -8.4386913    1.1009372    0.4417456 
C    -4.9785276    0.4799768   -2.8559164 
C    -7.7310506    4.0498628   -2.0366034 
C    -8.9543135    3.3527692   -2.0840143 
H    -9.7197586    3.6536990   -2.8206381 
C    -5.0926702   -2.5949497   -1.5929611 
H    -3.9946058   -2.5095556   -1.6274937 
C    -9.2223366    2.2820538   -1.2088146 
C    -3.0721678   -2.5507003    1.5189641 
H    -3.7207721   -3.1162088    0.8336344 
C    -6.3231916    0.7820638   -3.5545542 
H    -6.9496056    1.4619054   -2.9389278 
H    -6.8971516   -0.1496979   -3.7480307 
H    -6.1362650    1.2709108   -4.5371084 
C    -7.4345612    5.1681983   -3.0098688 
H    -6.8595542    5.9897969   -2.5291902 
H    -8.3662101    5.6008915   -3.4339853 
H    -6.8214230    4.8018329   -3.8664303 
C    -4.1448100   -0.4596488   -3.7545934 
H    -3.9409415    0.0405638   -4.7277874 
H    -4.6788715   -1.4102711   -3.9680253 
H    -3.1685510   -0.7010848   -3.2782985 
C    -7.2649781   -1.5202089   -1.4689859 
H    -7.8609447   -0.5950572   -1.4167195 
C    -5.7035553   -3.8632548   -1.6277991 
C    -1.3896020   -1.0257690    3.1991100 
C    -7.1102056   -3.9351699   -1.5709438 
H    -7.5999818   -4.9245738   -1.5912032 
C   -10.5316729    1.5282774   -1.2762489 
H   -10.3949890    0.5173988   -1.7278876 
H   -11.2835637    2.0667280   -1.8919646 
H   -10.9657283    1.3708778   -0.2639280 
C    -0.9434626   -2.2307307    2.6298144 
H     0.0871205   -2.5708936    2.8329490 
C    -7.9052752   -2.7751103   -1.4879214 
C    -1.7713959   -3.0065423    1.7886675 
C    -4.8629210   -5.1150988   -1.7438723 
H    -3.9929046   -5.0903590   -1.0493249 
H    -4.4490187   -5.2298752   -2.7723674 
H    -5.4542298   -6.0285135   -1.5195453 
C    -0.4694254   -0.1689459    4.0351859 
H     0.3541822   -0.7655482    4.4832003 
H    -1.0169398    0.3437080    4.8561831 
H     0.0040263    0.6228536    3.4089301 
C    -9.4105993   -2.8692464   -1.3823701 
H    -9.7434959   -2.7976849   -0.3202342 
H    -9.7917312   -3.8336896   -1.7819123 
H    -9.9129342   -2.0441790   -1.9343534 
C    -1.2417440   -4.2773565    1.1652988 
H    -2.0067750   -4.7712020    0.5276983 
H    -0.9216062   -5.0094481    1.9410779 
H    -0.3498188   -4.0710024    0.5301105 
C    -3.5692206   -1.3505243    2.0897101 
S    -2.5742973    2.3489478    0.6320032 
C    -2.0273211    0.9452194   -0.0721836 
P    -1.5564683   -0.4217982   -0.7577894 
194
VII(P-P) Energy = -4778.703158703
Zr    4.2453548    0.7279664    0.2107291 
N     4.4842302    1.0690379   -1.8454508 
N     5.4223067    2.1228023    1.3004561 
N     5.0121186   -1.1756956    0.6549667 
C     5.2566885    2.7234636   -3.5628053 
H     4.3326687    2.6002209   -4.1681403 
H     6.0875356    2.9806191   -4.2568662 
H     5.1053470    3.5851392   -2.8766382 
C     5.5948696    1.4322645   -2.7834422 
C     5.2291725    3.6213630    1.3273400 
C     4.3244052    4.0443812    0.1565120 
H     4.7477240    3.7277211   -0.8190711 
H     4.2165079    5.1511383    0.1427744 
H     3.3006729    3.6187515    0.2524576 
C     5.8640626    0.3003539   -3.8031453 
H     6.0674445   -0.6613720   -3.2853054 
H     6.7514474    0.5574747   -4.4243951 
H     5.0054718    0.1587168   -4.4935716 
C     6.5825495    4.3537246    1.1808469 
H     7.2735786    4.1114975    2.0161566 
H     6.4178524    5.4540565    1.1822797 
H     7.0870110    4.0837172    0.2275172 
C     6.4233230    1.6478149    2.2118445 
C     4.5577744    4.0859652    2.6425361 
H     3.6101848    3.5321405    2.8231613 
H     4.3178957    5.1713838    2.5834709 
H     5.2236386    3.9413072    3.5188902 
C     6.1580045    1.4944710    3.5939918 
H     5.1494983    1.7235665    3.9716603 
C     6.8773093    1.6557577   -1.9676301 
H     6.7464257    2.4652786   -1.2200427 
H     7.7161371    1.9349954   -2.6425650 
H     7.1654743    0.7256517   -1.4315411 
C     5.7489566   -1.8424651   -0.3792181 
C     3.9196907   -1.1907280    2.8694705 
H     3.8437293   -1.7134170    3.8481946 
H     2.8910101   -1.1050150    2.4566503 
H     4.3200287   -0.1747991    3.0753435 
C     2.2342702    1.9541015   -2.3676671 
H     2.5193266    2.8963371   -1.8734795 
C     7.7234302    1.3385244    1.7521332 
H     7.9470675    1.4763199    0.6829820 
C     4.8391638   -1.9757434    1.9197457 
C     7.1438180    1.0434535    4.4928911 
C     8.4267870    0.7448697    3.9926877 
H     9.2095066    0.3942541    4.6879472 
C     5.0891717   -2.6573571   -1.3261695 
H     3.9938736   -2.7575849   -1.2579856 
C     8.7319741    0.8837855    2.6246787 
C     2.8116993   -0.2893954   -3.0967738 
H     3.5357186   -1.1171437   -3.1340189 
C     6.2059619   -2.2062345    2.6031215 
H     6.7109924   -1.2429535    2.8279151 
H     6.8790009   -2.8175066    1.9639204 
H     6.0620035   -2.7575780    3.5594988 
C     6.8116937    0.8422729    5.9539457 
H     6.1135144    1.6227179    6.3280132 
H     7.7235167    0.8609055    6.5889352 
H     6.3152679   -0.1426914    6.1191247 
C     4.1833104   -3.3459528    1.6398876 
H     4.0282367   -3.8855389    2.6009687 
H     4.8205593   -3.9856414    0.9925396 
H     3.1928552   -3.2202540    1.1495274 
C     7.1549229   -1.7175255   -0.4656621 
H     7.6712185   -1.0901778    0.2786915 
C     5.7990298   -3.3345123   -2.3369555 
C     0.9461343    1.8243019   -2.9264137 
C     7.1982931   -3.1789884   -2.3967400 
H     7.7645151   -3.7020071   -3.1873666 
C    10.1060547    0.5441736    2.0922832 
H    10.0836621   -0.3858581    1.4768136 
H    10.8353381    0.3806886    2.9141966 
H    10.5023798    1.3520263    1.4376099 
C     0.6271326    0.6291719   -3.5949603 
H    -0.3738354    0.5173547   -4.0474543 
C     7.8915835   -2.3718463   -1.4724375 
C     1.5450287   -0.4386328   -3.6873972 
C     5.0669214   -4.2164615   -3.3233451 
H     4.2045782   -3.6841190   -3.7857167 
H     4.6529261   -5.1231772   -2.8254556 
H     5.7350023   -4.5589997   -4.1420816 
C    -0.0704503    2.9321810   -2.7818429 
H    -0.7907529    2.9411974   -3.6285496 
H     0.4146420    3.9309635   -2.7257518 
H    -0.6628299    2.7942284   -1.8468555 
C     9.3874227   -2.1793987   -1.5808448 
H     9.6330255   -1.2847480   -2.2001381 
H     9.8809195   -3.0529244   -2.0593735 
H     9.8548247   -2.0219025   -0.5838433 
C     1.1460664   -1.7274731   -4.3676315 
H     2.0166372   -2.4036017   -4.5119559 
H     0.6880288   -1.5387134   -5.3642441 
H     0.3871751   -2.2754605   -3.7615379 
C     3.1850619    0.9099461   -2.4379930 
S     2.0242488    1.5319540    1.3563913 
C     1.3916143    0.1859372    0.5914562 
P     1.2341005   -1.2796252   -0.0942980 
Zr   -4.1233942    0.0637036    0.3697401 
N    -4.7810500   -1.2828430    1.8398161 
N    -4.9231140    2.0153084    0.8037870 
N    -4.9928950   -0.5233070   -1.4499936 
C    -5.6710701   -1.4874058    4.1720138 
H    -4.8959267   -2.2339840    4.4506387 
H    -6.5821736   -1.7010513    4.7741549 
H    -5.2981954   -0.4806463    4.4608765 
C    -5.9997179   -1.5553807    2.6630230 
C    -4.5857643    2.8748856    1.9972370 
C    -3.9195988    2.0097803    3.0830046 
H    -4.5764186    1.1683924    3.3870123 
H    -3.7103195    2.6270522    3.9843023 
H    -2.9487018    1.5924407    2.7372808 
C    -6.5870336   -2.9524556    2.3508299 
H    -6.7987357   -3.0613622    1.2652938 
H    -7.5398067   -3.0931307    2.9093832 
H    -5.8965545   -3.7652537    2.6621642 
C    -5.8659108    3.4954021    2.6040543 
H    -6.3815944    4.1641393    1.8823708 
H    -5.6041326    4.0981550    3.5019814 
H    -6.5860453    2.7079169    2.9170190 
C    -5.7773253    2.6571929   -0.1499453 
C    -3.6130982    4.0215552    1.6275508 
H    -2.7128655    3.6245621    1.1100356 
H    -3.2808603    4.5525265    2.5480174 
H    -4.0979973    4.7728970    0.9694270 
C    -5.2803619    3.6067790   -1.0753759 
H    -4.2034977    3.8364754   -1.0747577 
C    -7.0650819   -0.5008875    2.3277813 
H    -6.6945941    0.5256365    2.5293333 
H    -7.9792825   -0.6708244    2.9382780 
H    -7.3503589   -0.5654941    1.2555843 
C    -5.9743435   -1.5669374   -1.4158027 
C    -3.5182132    1.0095238   -2.7147085 
H    -3.3410078    1.4904232   -3.7021172 
H    -2.5673888    0.5346847   -2.3924419 
H    -3.7791744    1.8223319   -2.0028503 
C    -2.5833394   -1.6925098    2.8888674 
H    -2.6656827   -0.7071642    3.3747220 
C    -7.1633668    2.3751182   -0.1823777 
H    -7.5670499    1.6573460    0.5480167 
C    -4.6510621   -0.0247159   -2.8293368 
C    -6.1209498    4.2522177   -2.0037941 
C    -7.4939519    3.9395833   -2.0021738 
H    -8.1634804    4.4414294   -2.7225375 
C    -5.5939101   -2.9242987   -1.5147096 
H    -4.5218302   -3.1619754   -1.6075200 
C    -8.0305014    3.0000323   -1.0992473 
C    -3.5473233   -3.4180610    1.4756341 
H    -4.3662060   -3.7625571    0.8265145 
C    -5.8833399    0.6420373   -3.4814410 
H    -6.2570755    1.4845403   -2.8612773 
H    -6.7106275   -0.0864979   -3.6230012 
H    -5.6118679    1.0401184   -4.4850425 
C    -5.5435759    5.2347198   -2.9977015 
H    -4.8714740    5.9709848   -2.5031662 
H    -6.3407211    5.7995916   -3.5268288 
H    -4.9345808    4.7125583   -3.7719025 
C    -4.1570569   -1.1723996   -3.7377220 
H    -3.8546924   -0.7608729   -4.7269204 
H    -4.9498177   -1.9302115   -3.9158840 
H    -3.2742617   -1.6801077   -3.2895558 
C    -7.3512214   -1.2648172   -1.3013501 
H    -7.6496585   -0.2061405   -1.2372499 
C    -6.5483074   -3.9604710   -1.4979701 
C    -1.4285024   -2.4745769    3.0908169 
C    -7.9098893   -3.6203288   -1.3722810 
H    -8.6662765   -4.4246136   -1.3551978 
C    -9.5023525    2.6530000   -1.1199686 
H    -9.6783168    1.6621155   -1.6018426 
H   -10.0929007    3.4043643   -1.6868805 
H    -9.9228189    2.5893645   -0.0919816 
C    -1.3701861   -3.7427222    2.4855991 
H    -0.4754575   -4.3711017    2.6419265 
C    -8.3285261   -2.2784216   -1.2694391 
C    -2.4205970   -4.2317643    1.6785084 
C    -6.1109528   -5.4027927   -1.6227610 
H    -5.3442744   -5.6650927   -0.8580810 
H    -5.6505791   -5.6021313   -2.6174268 
H    -6.9652384   -6.1023775   -1.5009739 
C    -0.2743712   -1.9385009    3.9040565 
H     0.3798005   -2.7550665    4.2789976 
H    -0.6269159   -1.3463401    4.7769046 
H     0.3585582   -1.2622569    3.2829520 
C    -9.7896926   -1.9329645   -1.0906737 
H   -10.0500869   -1.8366483   -0.0103099 
H   -10.4528335   -2.7158314   -1.5183542 
H   -10.0442201   -0.9632471   -1.5725591 
C    -2.3026142   -5.5791942    1.0045398 
H    -3.2951386   -5.9710665    0.6926139 
H    -1.8285205   -6.3320977    1.6720905 
H    -1.6700747   -5.5107121    0.0886680 
C    -3.6500179   -2.1363911    2.0728617 
S    -1.5647313    1.0201706    0.5386673 
C    -1.7927283   -0.4582567   -0.1844025 
P    -1.0804494   -1.8059837   -0.7974998 
194
VIII(P-P) Energy = -4778.764463060
Zr    4.2744941    0.8342977    0.2156128 
N     4.4562736    1.2804246   -1.8221378 
N     5.4775299    2.0921040    1.4158348 
N     4.8880603   -1.1536410    0.5161003 
C     5.1901422    3.0168967   -3.4726232 
H     4.2350080    2.9562407   -4.0381435 
H     5.9936780    3.2957758   -4.1902825 
H     5.0970722    3.8369808   -2.7273171 
C     5.5257501    1.6711844   -2.7902748 
C     5.3494485    3.5920290    1.5234529 
C     4.4189270    4.1018208    0.4086378 
H     4.8102006    3.8421459   -0.5975485 
H     4.3289614    5.2087459    0.4663114 
H     3.3913025    3.6844006    0.5106864 
C     5.7072968    0.5934915   -3.8845943 
H     5.9269339   -0.3978132   -3.4327995 
H     6.5539401    0.8702472   -4.5525987 
H     4.7993236    0.5005010   -4.5184835 
C     6.7245181    4.2782534    1.3668943 
H     7.4321674    3.9659503    2.1644098 
H     6.6052552    5.3827196    1.4293716 
H     7.1858157    4.0378459    0.3840342 
C     6.4718221    1.5148659    2.2719699 
C     4.7384407    4.0013686    2.8844924 
H     3.7688522    3.4828290    3.0526998 
H     4.5542984    5.0990884    2.9035130 
H     5.4204803    3.7648664    3.7282322 
C     6.2190737    1.2608182    3.6412377 
H     5.2247693    1.4968889    4.0511945 
C     6.8504142    1.8111776   -2.0227586 
H     6.7786795    2.5853469   -1.2297260 
H     7.6686208    2.1017131   -2.7180791 
H     7.1316362    0.8458065   -1.5483557 
C     5.5857347   -1.7779046   -0.5699159 
C     3.8113341   -1.2904445    2.7435481 
H     3.7239901   -1.8896036    3.6767518 
H     2.7850716   -1.1248751    2.3485690 
H     4.2487177   -0.3084267    3.0244802 
C     2.2049240    2.2318264   -2.2298269 
H     2.5364882    3.1618387   -1.7415697 
C     7.7507259    1.1935433    1.7637615 
H     7.9607098    1.4075604    0.7037219 
C     4.6912409   -2.0328182    1.7251724 
C     7.2000854    0.7005847    4.4820346 
C     8.4625403    0.3941854    3.9355436 
H     9.2407596   -0.0421487    4.5859321 
C     4.8950733   -2.5423425   -1.5376944 
H     3.8023793   -2.6439263   -1.4415401 
C     8.7536024    0.6312840    2.5781832 
C     2.6868745   -0.0291018   -2.9804674 
H     3.3908730   -0.8713772   -3.0536489 
C     6.0566176   -2.3586837    2.3717234 
H     6.5917636   -1.4311565    2.6671778 
H     6.7052306   -2.9337706    1.6759019 
H     5.9066789   -2.9816473    3.2821832 
C     6.8847848    0.3935435    5.9283040 
H     6.2177831    1.1623987    6.3758395 
H     7.8069846    0.3337962    6.5456539 
H     6.3603911   -0.5861154    6.0237044 
C     3.9811735   -3.3555767    1.3599550 
H     3.8058816   -3.9472750    2.2863338 
H     4.5920753   -3.9796764    0.6732348 
H     2.9966789   -3.1570327    0.8830787 
C     6.9890534   -1.6541508   -0.6912196 
H     7.5295791   -1.0740179    0.0743383 
C     5.5725653   -3.1640292   -2.6046089 
C     0.8941749    2.1389463   -2.7367842 
C     6.9700288   -3.0058906   -2.7001433 
H     7.5099330   -3.4844753   -3.5360818 
C    10.1067021    0.2890473    1.9961215 
H    10.0317039   -0.5416793    1.2559000 
H    10.8229009   -0.0292059    2.7833723 
H    10.5517603    1.1568265    1.4596170 
C     0.5132225    0.9511216   -3.3893043 
H    -0.5076524    0.8693657   -3.8005701 
C     7.6935810   -2.2530436   -1.7540904 
C     1.3900495   -0.1453801   -3.5120585 
C     4.8110394   -3.9962721   -3.6119185 
H     3.8966434   -3.4707276   -3.9693359 
H     4.4724589   -4.9600231   -3.1662878 
H     5.4345491   -4.2395818   -4.4986733 
C    -0.0866487    3.2736066   -2.5522741 
H    -0.8458211    3.2966313   -3.3643179 
H     0.4250345    4.2601422   -2.5249505 
H    -0.6376729    3.1601666   -1.5888079 
C     9.1861482   -2.0568423   -1.8944142 
H     9.4169339   -1.1217475   -2.4572044 
H     9.6618397   -2.8963987   -2.4460688 
H     9.6831508   -1.9692451   -0.9030203 
C     0.9179219   -1.4340096   -4.1423495 
H     1.7684512   -2.0966772   -4.4134740 
H     0.3165326   -1.2480944   -5.0595301 
H     0.2653263   -1.9976085   -3.4341399 
C     3.1239947    1.1610625   -2.3448869 
S     2.0636956    1.5181542    1.3858726 
C     0.7673805    0.5123237    0.7371072 
P     0.9551411   -1.0713118    0.0144220 
Zr   -4.1759382    0.0064181    0.4342909 
N    -4.8838479   -1.2250313    1.9830942 
N    -4.8164259    2.0289772    0.6392241 
N    -4.8749182   -0.7651591   -1.3913205 
C    -5.8959701   -1.2579381    4.2736695 
H    -5.1295286   -1.9674973    4.6545404 
H    -6.8366422   -1.4365241    4.8409604 
H    -5.5521163   -0.2244158    4.4990151 
C    -6.1374400   -1.4513120    2.7590885 
C    -4.5129430    2.9129061    1.8187380 
C    -3.8386615    2.0594551    2.9061203 
H    -4.4999309    1.2304203    3.2363145 
H    -3.5980861    2.6825461    3.7950779 
H    -2.8731769    1.6298264    2.5520618 
C    -6.6814264   -2.8793643    2.5202943 
H    -6.8561911   -3.0604077    1.4375005 
H    -7.6457884   -3.0160890    3.0597306 
H    -5.9748961   -3.6501068    2.8973060 
C    -5.8082027    3.5188701    2.4042911 
H    -6.3311019    4.1568835    1.6597362 
H    -5.5700213    4.1505205    3.2888928 
H    -6.5133896    2.7229127    2.7292482 
C    -5.6208028    2.6354206   -0.3780286 
C    -3.5539498    4.0675311    1.4428743 
H    -2.6287991    3.6746653    0.9672652 
H    -3.2614366    4.6320405    2.3567968 
H    -4.0335477    4.7889027    0.7482762 
C    -5.0785115    3.5421270   -1.3217073 
H    -4.0032705    3.7757021   -1.2788581 
C    -7.1924608   -0.4397081    2.2844308 
H    -6.8469242    0.6046739    2.4398168 
H    -8.1418574   -0.5776691    2.8473863 
H    -7.4118772   -0.5820833    1.2039703 
C    -5.8591215   -1.8052050   -1.3415416 
C    -3.3974518    0.7555738   -2.6786391 
H    -3.1479694    1.1305271   -3.6959728 
H    -2.4613097    0.3889889   -2.2089377 
H    -3.7762661    1.6238493   -2.0984364 
C    -2.7547418   -1.5871771    3.2019763 
H    -2.8979362   -0.6154042    3.7004106 
C    -6.9983363    2.3322673   -0.4752247 
H    -7.4339036    1.6424425    0.2647561 
C    -4.4570470   -0.3543558   -2.7804026 
C    -5.8707527    4.1270167   -2.3283107 
C    -7.2375098    3.7895016   -2.3940318 
H    -7.8666887    4.2357242   -3.1840195 
C    -5.4861466   -3.1681290   -1.3618225 
H    -4.4141935   -3.4172887   -1.4159270 
C    -7.8169873    2.8927014   -1.4758096 
C    -3.5677111   -3.3069999    1.6889754 
H    -4.3422310   -3.6670897    0.9950473 
C    -5.6691959    0.1882790   -3.5702934 
H    -6.1203265    1.0641328   -3.0548580 
H    -6.4530965   -0.5889150   -3.6995706 
H    -5.3448167    0.5111703   -4.5849451 
C    -5.2631342    5.1068558   -3.3067362 
H    -5.1910244    6.1276908   -2.8638613 
H    -5.8711767    5.1926535   -4.2329842 
H    -4.2319556    4.8078410   -3.5977117 
C    -3.8364200   -1.5429775   -3.5482289 
H    -3.4718668   -1.1983414   -4.5420548 
H    -4.5763041   -2.3529741   -3.7245299 
H    -2.9723506   -1.9649866   -2.9884589 
C    -7.2366482   -1.4904204   -1.2813057 
H    -7.5292579   -0.4278890   -1.2885713 
C    -6.4487767   -4.1960653   -1.3115220 
C    -1.5836706   -2.3272875    3.4455342 
C    -7.8105428   -3.8418942   -1.2368355 
H    -8.5726063   -4.6397930   -1.1941317 
C    -9.2791237    2.5173174   -1.5659452 
H    -9.4080247    1.4764765   -1.9463382 
H    -9.8342472    3.1917030   -2.2525177 
H    -9.7736780    2.5586484   -0.5700516 
C    -1.4306507   -3.5671930    2.7935849 
H    -0.5120086   -4.1547795    2.9687220 
C    -8.2223404   -2.4940534   -1.2196119 
C    -2.4113661   -4.0747127    1.9179170 
C    -6.0191010   -5.6456113   -1.3476018 
H    -5.2565504   -5.8651029   -0.5657343 
H    -5.5566752   -5.9069489   -2.3269252 
H    -6.8776597   -6.3320944   -1.1874539 
C    -0.4898508   -1.7826726    4.3342121 
H     0.0095502   -2.5903223    4.9129965 
H    -0.8800876   -1.0305972    5.0531878 
H     0.2975722   -1.2803859    3.7243611 
C    -9.6845217   -2.1285404   -1.1000461 
H    -9.9716171   -1.9653713   -0.0345491 
H   -10.3432860   -2.9307092   -1.4974572 
H    -9.9176992   -1.1876736   -1.6458375 
C    -2.1936046   -5.3799125    1.1892891 
H    -3.1564402   -5.8624482    0.9124127 
H    -1.6067102   -6.1008396    1.7990387 
H    -1.6263331   -5.2092347    0.2442406 
C    -3.7530971   -2.0475715    2.3073714 
S    -0.8456174    1.1764549    0.9163607 
C    -1.8662584   -0.0533502    0.3036475 
P    -1.1410754   -1.5010018   -0.3437177 
8
H3PO4 Energy = -643.3115442815
P     0.3772206   -0.1166682   -0.0142186 
O    -0.1176215   -1.0273210   -1.2627119 
O    -0.5793803   -0.7322939    1.1592782 
O    -0.3197002    1.3617108   -0.2076791 
O     1.8546767   -0.0830984    0.1580128 
H    -1.0941996   -1.1368125   -1.2865916 
H    -0.4662847   -0.2600576    2.0135338 
H     0.3452891    1.9945408   -0.5596236 
