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kkkkkkkkkkkkkkkkkkNkk7kkkkkkkNkk8kkkkkkkHkk9kkkkkkkHk10kkkkkkkOk11kkkkkkkOk12
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kkkkkkMOLECULARkPOINTkGROUPkkk:kkkC2Vk
kkkkkkkkkkkkkkkkkkEIGENVALUES
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k-33.01238k-31.99180k-31.13361k-29.67581k-27.71268k-25.34002k-25.02313k-24.09325
k-23.24928k-22.19977k-21.95350k-21.06864k-19.71551k-19.50674k-19.12557k-19.11054
k-18.39080k-18.03399k-17.37870k-16.95588k-16.46127k-16.25687k-15.63186k-15.52659
k-15.21011k-14.80823k-14.79393k-13.88805k-13.84206k-13.49851k-13.30468k-13.27783
k-13.22226k-12.02305k-11.78164k-11.30400k-11.27515k-11.10679k-11.08598k-10.83098
k-10.77234k-10.00370kk-9.50136kk-7.86865kk-1.90721kk-0.83541kk-0.40698kk-0.39185
kkk0.27478kkk0.97949kkk1.27332kkk1.40953kkk1.78543kkk1.93820kkk2.38231kkk2.48294
kkk2.80672kkk2.82416kkk3.16169kkk3.33085kkk3.63043kkk3.65281kkk3.73414kkk3.95024
kkk4.09105kkk4.18299kkk4.24647kkk4.37299kkk4.53362kkk4.71182kkk4.76335kkk4.94082
kkk5.03972kkk5.16925kkk5.31540kkk5.51220kkk5.72426kkk5.78136kkk5.98429kkk6.17424
kkk6.80794kkk7.24156kkk7.95244kkk8.29420
kkkkkkkkkkkkkkNETkATOMICkCHARGESkANDkDIPOLEkCONTRIBUTIONS
kkkkkkkkkATOMkNO.kkkTYPEkkkkkkkkkkCHARGEkkkkkkkkATOMkkELECTRONkDENSITY
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kkkkkkkkkkk3kkkkkkkkkkCkkkkkkkkkk-0.2328kkkkkkkkkk4.2328
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kkkkkkkkkkk5kkkkkkkkkkCkkkkkkkkkkk0.0014kkkkkkkkkk3.9986
kkkkkkkkkkk6kkkkkkkkkkCkkkkkkkkkkk0.0014kkkkkkkkkk3.9986
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kkkkkkkkkkk8kkkkkkkkkkNkkkkkkkkkkk0.5838kkkkkkkkkk4.4162
kkkkkkkkkkk9kkkkkkkkkkHkkkkkkkkkkk0.2381kkkkkkkkkk0.7619
kkkkkkkkkk10kkkkkkkkkkHkkkkkkkkkkk0.2381kkkkkkkkkk0.7619
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kkkkkkkkkk12kkkkkkkkkkOkkkkkkkkkk-0.3228kkkkkkkkkk6.3228
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kkkkkkkkkk16kkkkkkkkkkHkkkkkkkkkkk0.1686kkkkkkkkkk0.8314
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kkkkkkkkkk20kkkkkkkkkkCkkkkkkkkkk-0.2553kkkkkkkkkk4.2553
kkkkkkkkkk21kkkkkkkkkkCkkkkkkkkkk-0.0099kkkkkkkkkk4.0099

kkkkkkkkkk22kkkkkkkkkkCkkkkkkkkkk-0.0099kkkkkkkkkk4.0099
kkkkkkkkkk23kkkkkkkkkkNkkkkkkkkkk-0.5262kkkkkkkkkk5.5262
kkkkkkkkkk24kkkkkkkkkkNkkkkkkkkkkk0.5876kkkkkkkkkk4.4124
kkkkkkkkkk25kkkkkkkkkkHkkkkkkkkkkk0.2735kkkkkkkkkk0.7265
kkkkkkkkkk26kkkkkkkkkkHkkkkkkkkkkk0.2734kkkkkkkkkk0.7266
kkkkkkkkkk27kkkkkkkkkkOkkkkkkkkkk-0.3899kkkkkkkkkk6.3899
kkkkkkkkkk28kkkkkkkkkkOkkkkkkkkkk-0.3898kkkkkkkkkk6.3898
kkkkkkkkkk29kkkkkkkkkkHkkkkkkkkkkk0.1356kkkkkkkkkk0.8644
kkkkkkkkkk30kkkkkkkkkkHkkkkkkkkkkk0.1356kkkkkkkkkk0.8644
kkkkkkkkkk31kkkkkkkkkkHkkkkkkkkkkk0.1514kkkkkkkkkk0.8486
kkkkkkkkkk32kkkkkkkkkkHkkkkkkkkkkk0.1514kkkkkkkkkk0.8486
kDIPOLEkkkkkkkkkkkXkkkkkkkkkYkkkkkkkkkZkkkkkkkTOTAL
kPOINT-CHG.kkkk-0.000kkkk21.179kkkkk0.001kkkk21.179
kHYBRIDkkkkkkkk-0.000kkkk-0.131kkkk-0.000kkkkk0.131
kSUMkkkkkkkkkkk-0.000kkkk21.049kkkkk0.001kkkk21.049
kkkkkkkkkkCARTESIANkCOORDINATESk
kkkkNO.kkkkkkkATOMkkkkkkkkkkkkkkkXkkkkkkkkkYkkkkkkkkkZ
kkkkk1kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkkk1.4135kkkk0.0000
kkkkk2kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-1.4135kkk-0.0000
kkkkk3kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkkk0.6922kkkk1.2157
kkkkk4kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkkk0.6922kkk-1.2157
kkkkk5kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-0.6922kkk-1.2157
kkkkk6kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-0.6922kkkk1.2157
kkkkk7kkkkkkkkkNkkkkkkkkkkkkkkkkkk1.8000kkkk2.7854kkk-0.0001
kkkkk8kkkkkkkkkNkkkkkkkkkkkkkkkkkk1.8000kkk-2.8851kkk-0.0001
kkkkk9kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkkk3.2820kkkk0.8527
kkkk10kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkkk3.2819kkk-0.8529
kkkk11kkkkkkkkkOkkkkkkkkkkkkkkkkkk1.8000kkk-3.4714kkk-1.0515
kkkk12kkkkkkkkkOkkkkkkkkkkkkkkkkkk1.8000kkk-3.4715kkkk1.0512
kkkk13kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkkk1.2336kkkk2.1761
kkkk14kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkkk1.2336kkk-2.1761
kkkk15kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-1.2336kkk-2.1761
kkkk16kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-1.2336kkkk2.1761
kkkk17kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-6.5865kkk-0.0000
kkkk18kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-9.4135kkk-0.0000
kkkk19kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-7.3078kkkk1.2157
kkkk20kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-7.3078kkk-1.2157
kkkk21kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-8.6922kkk-1.2157
kkkk22kkkkkkkkkCkkkkkkkkkkkkkkkkkk1.8000kkk-8.6922kkkk1.2157
kkkk23kkkkkkkkkNkkkkkkkkkkkkkkkkkk1.8000kkk-5.2146kkk-0.0001
kkkk24kkkkkkkkkNkkkkkkkkkkkkkkkkkk1.8000kk-10.8851kkk-0.0001
kkkk25kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-4.7180kkkk0.8527
kkkk26kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-4.7181kkk-0.8529
kkkk27kkkkkkkkkOkkkkkkkkkkkkkkkkkk1.8000kk-11.4714kkk-1.0515
kkkk28kkkkkkkkkOkkkkkkkkkkkkkkkkkk1.8000kk-11.4715kkkk1.0512
kkkk29kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-6.7664kkkk2.1761
kkkk30kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-6.7664kkk-2.1761
kkkk31kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-9.2336kkk-2.1761
kkkk32kkkkkkkkkHkkkkkkkkkkkkkkkkkk1.8000kkk-9.2336kkkk2.1761
kkkkkkkkkkATOMICkORBITALkELECTRONkPOPULATIONS
kkk1.18757kkk0.85146kkk0.83875kkk0.93963kkk1.21379kkk1.26210kkk0.76552kkk0.96087
kkk1.21393kkk1.12783kkk0.92813kkk0.96296kkk1.21393kkk1.12782kkk0.92813kkk0.96296
kkk1.21753kkk0.88675kkk0.92990kkk0.96441kkk1.21753kkk0.88676kkk0.92989kkk0.96440

kkk1.43025kkk1.78135kkk1.03982kkk1.12364kkk1.41899kkk0.95886kkk1.04009kkk0.99830
kkk0.76186kkk0.76185kkk1.92506kkk1.56078kkk1.63378kkk1.20331kkk1.92504kkk1.56075
kkk1.63361kkk1.20343kkk0.84601kkk0.84601kkk0.83136kkk0.83137kkk1.19315kkk0.83087
kkk0.88561kkk0.92488kkk1.21826kkk1.26415kkk0.80526kkk0.95206kkk1.21372kkk1.15141
kkk0.92733kkk0.96283kkk1.21373kkk1.15140kkk0.92734kkk0.96284kkk1.21620kkk0.90093
kkk0.93128kkk0.96153kkk1.21620kkk0.90094kkk0.93127kkk0.96152kkk1.53738kkk1.73244
kkk1.04580kkk1.21060kkk1.41693kkk0.96991kkk1.02652kkk0.99901kkk0.72652kkk0.72655
kkk1.94226kkk1.54678kkk1.70390kkk1.19695kkk1.94226kkk1.54672kkk1.70378kkk1.19704
kkk0.86436kkk0.86436kkk0.84858kkk0.84859
kkkkkkkkkkMULTI-ELECTRONkCONFIGURATIONkINTERACTIONkCALCULATION
kkkkkkkkkkCOMPONENTkOFkSPINkk=kk0.0
kkkkkkkkkkkNOkOFkCONFIGURATIONSkCONSIDEREDk=kkk36
kCONFIGURATIONSkCONSIDEREDkINkC.I.kkkkkk
kM.O.kNUMBERk:kkkkkkkk51kk52kk53kk54
kkkkkkkkkkENERGY
kkkkkkkkkkkkk1kkkkkkkkk1kkk1kkk0kkk0
kkkkkkkkkk0.0000kkkkkkk1kkk1kkk0kkk0
kkkkkkkkkkkkk2kkkkkkkkk1kkk1kkk0kkk0
kkkkkkkkkk3.0764kkkkkkk1kkk0kkk1kkk0
kkkkkkkkkkkkk3kkkkkkkkk1kkk1kkk0kkk0
kkkkkkkkkk4.9786kkkkkkk1kkk0kkk0kkk1
kkkkkkkkkkkkk4kkkkkkkkk1kkk1kkk0kkk0
kkkkkkkkkk5.3150kkkkkkk0kkk1kkk1kkk0
kkkkkkkkkkkkk5kkkkkkkkk1kkk1kkk0kkk0
kkkkkkkkkk6.8941kkkkkkk0kkk1kkk0kkk1
kkkkkkkkkkkkk6kkkkkkkkk1kkk1kkk0kkk0
kkkkkkkkk15.9515kkkkkkk0kkk0kkk1kkk1
kkkkkkkkkkkkk7kkkkkkkkk1kkk0kkk1kkk0
kkkkkkkkkk3.0764kkkkkkk1kkk1kkk0kkk0
kkkkkkkkkkkkk8kkkkkkkkk1kkk0kkk1kkk0
kkkkkkkkk12.9813kkkkkkk1kkk0kkk1kkk0
kkkkkkkkkkkkk9kkkkkkkkk1kkk0kkk1kkk0
kkkkkkkkk14.8361kkkkkkk1kkk0kkk0kkk1
kkkkkkkkkkkk10kkkkkkkkk1kkk0kkk1kkk0
kkkkkkkkk15.2227kkkkkkk0kkk1kkk1kkk0
kkkkkkkkkkkk11kkkkkkkkk1kkk0kkk1kkk0
kkkkkkkkk16.7544kkkkkkk0kkk1kkk0kkk1
kkkkkkkkkkkk12kkkkkkkkk1kkk0kkk1kkk0
kkkkkkkkk32.6403kkkkkkk0kkk0kkk1kkk1
kkkkkkkkkkkk13kkkkkkkkk1kkk0kkk0kkk1

kkkkkkkkkk4.9786kkkkkkk1kkk1kkk0kkk0
kkkkkkkkkkkk14kkkkkkkkk1kkk0kkk0kkk1
kkkkkkkkk14.8361kkkkkkk1kkk0kkk1kkk0
kkkkkkkkkkkk15kkkkkkkkk1kkk0kkk0kkk1
kkkkkkkkk19.3184kkkkkkk1kkk0kkk0kkk1
kkkkkkkkkkkk16kkkkkkkkk1kkk0kkk0kkk1
kkkkkkkkk16.7480kkkkkkk0kkk1kkk1kkk0
kkkkkkkkkkkk17kkkkkkkkk1kkk0kkk0kkk1
kkkkkkkkk20.9073kkkkkkk0kkk1kkk0kkk1
kkkkkkkkkkkk18kkkkkkkkk1kkk0kkk0kkk1
kkkkkkkkk36.7457kkkkkkk0kkk0kkk1kkk1
kkkkkkkkkkkk19kkkkkkkkk0kkk1kkk1kkk0
kkkkkkkkkk5.3150kkkkkkk1kkk1kkk0kkk0
kkkkkkkkkkkk20kkkkkkkkk0kkk1kkk1kkk0
kkkkkkkkk15.2227kkkkkkk1kkk0kkk1kkk0
kkkkkkkkkkkk21kkkkkkkkk0kkk1kkk1kkk0
kkkkkkkkk16.7480kkkkkkk1kkk0kkk0kkk1
kkkkkkkkkkkk22kkkkkkkkk0kkk1kkk1kkk0
kkkkkkkkk19.2740kkkkkkk0kkk1kkk1kkk0
kkkkkkkkkkkk23kkkkkkkkk0kkk1kkk1kkk0
kkkkkkkkk20.4762kkkkkkk0kkk1kkk0kkk1
kkkkkkkkkkkk24kkkkkkkkk0kkk1kkk1kkk0
kkkkkkkkk36.3649kkkkkkk0kkk0kkk1kkk1
kkkkkkkkkkkk25kkkkkkkkk0kkk1kkk0kkk1
kkkkkkkkkk6.8941kkkkkkk1kkk1kkk0kkk0
kkkkkkkkkkkk26kkkkkkkkk0kkk1kkk0kkk1
kkkkkkkkk16.7544kkkkkkk1kkk0kkk1kkk0
kkkkkkkkkkkk27kkkkkkkkk0kkk1kkk0kkk1
kkkkkkkkk20.9073kkkkkkk1kkk0kkk0kkk1
kkkkkkkkkkkk28kkkkkkkkk0kkk1kkk0kkk1
kkkkkkkkk20.4762kkkkkkk0kkk1kkk1kkk0
kkkkkkkkkkkk29kkkkkkkkk0kkk1kkk0kkk1
kkkkkkkkk24.3060kkkkkkk0kkk1kkk0kkk1
kkkkkkkkkkkk30kkkkkkkkk0kkk1kkk0kkk1
kkkkkkkkk40.1472kkkkkkk0kkk0kkk1kkk1
kkkkkkkkkkkk31kkkkkkkkk0kkk0kkk1kkk1
kkkkkkkkk15.9515kkkkkkk1kkk1kkk0kkk0
kkkkkkkkkkkk32kkkkkkkkk0kkk0kkk1kkk1
kkkkkkkkk32.6403kkkkkkk1kkk0kkk1kkk0
kkkkkkkkkkkk33kkkkkkkkk0kkk0kkk1kkk1

kkkkkkkkk36.7457kkkkkkk1kkk0kkk0kkk1
kkkkkkkkkkkk34kkkkkkkkk0kkk0kkk1kkk1
kkkkkkkkk36.3649kkkkkkk0kkk1kkk1kkk0
kkkkkkkkkkkk35kkkkkkkkk0kkk0kkk1kkk1
kkkkkkkkk40.1472kkkkkkk0kkk1kkk0kkk1
kkkkkkkkkkkk36kkkkkkkkk0kkk0kkk1kkk1
kkkkkkkkk62.8170kkkkkkk0kkk0kkk1kkk1
kDIAGONALkOFkC.I.kMATRIX
kkkkk0.000000kkkkk3.076400kkkkk4.978620kkkkk5.314973kkkkk6.894124
kkkk15.951492kkkkk3.076400kkkk12.981299kkkk14.836050kkkk15.222724
kkkk16.754406kkkk32.640272kkkkk4.978620kkkk14.836050kkkk19.318408
kkkk16.747970kkkk20.907258kkkk36.745656kkkkk5.314973kkkk15.222724
kkkk16.747970kkkk19.274019kkkk20.476195kkkk36.364914kkkkk6.894124
kkkk16.754406kkkk20.907258kkkk20.476195kkkk24.305978kkkk40.147228
kkkk15.951492kkkk32.640272kkkk36.745656kkkk36.364914kkkk40.147228
kkkk62.816976

kSTATEkENERGIESkkEXPECTATIONkVALUEkOFkS**2kkSkFROMkS**2=S(S+1)
kkkk1kkk-0.000006kkkSINGLETkkkkkkkkk0.00000kkk0.00000
kkkk2kkkk3.067552kkkTRIPLETkkkkkkkkk2.00000kkk1.00000
kkkk3kkkk3.074222kkkSINGLETkkkkkkkkk0.00000kkk0.00000
kkkk4kkkk4.973369kkkTRIPLETkkkkkkkkk2.00000kkk1.00000
kkkk5kkkk4.974281kkkSINGLETkkkkkkkkk0.00000kkk0.00000
kkkk6kkkk5.309332kkkTRIPLETkkkkkkkkk2.00000kkk1.00000
kkkk7kkkk5.310608kkkSINGLETkkkkkkkkk0.00000kkk0.00000
kkkk8kkkk6.886683kkkSINGLETkkkkkkkkk0.00000kkk0.00000
kkkk9kkkk6.886727kkkTRIPLETkkkkkkkkk2.00000kkk1.00000
kkk10kkk12.939384kkkSINGLETkkkkkkkkk0.00000kkk0.00000
kkk11kkk14.464785kkkTRIPLETkkkkkkkkk2.00000kkk1.00000

kTOTALkCPUkTIME:kkkkkkkkkkkkk0.05kSECONDS
k==kMOPACkDONEk==

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