27,30c27,30
<   1.29411076E+00 -4.32443305E-02 -3.94510095E-06  2.04207939E+00  1.87928633E+00
<  -9.26402198E-04  1.96335757E+00 -1.03327206E+00  1.69915611E+00  1.96357820E+00
<  -1.03498237E+00 -1.69807592E+00 -1.42981549E+00  2.29433335E-01 -1.76800762E-05
<  -2.29515575E+00 -1.38703261E+00  1.13191318E-05
---
>   1.29417810E+00 -4.32713119E-02 -5.45952627E-06  2.04157734E+00  1.87996481E+00
>   1.24203760E-03  1.96311705E+00 -1.03552819E+00  1.69734955E+00  1.96333305E+00
>  -1.03345246E+00 -1.69848973E+00 -1.42964555E+00  2.29404703E-01 -6.75348554E-06
>  -2.29593165E+00 -1.38659392E+00 -1.50733683E-05
46,48c46,48
<   2.06290622E+00  2.07730381E+00  2.07730099E+00  2.73754038E+00  1.83351463E+00
<   1.90468006E+00  1.90467789E+00  1.84205892E+00  1.91481831E+00  1.94770153E+00
<   1.94789511E+00  1.96253342E+00  3.14114631E+00 -1.07523465E+00  1.07424187E+00
---
>   2.06335755E+00  2.07679249E+00  2.07679461E+00  2.73743812E+00  1.83354933E+00
>   1.90516186E+00  1.90518195E+00  1.84167462E+00  1.91434964E+00  1.94775283E+00
>   1.94775582E+00  1.96310537E+00 -3.14097002E+00 -1.07379153E+00  1.07501112E+00
58,60c58,60
<   2.06290622E+00  2.07730381E+00  2.07730099E+00  2.73754038E+00  1.83351463E+00
<   1.90468006E+00  1.90467789E+00  1.84205892E+00  1.91481831E+00  1.94770153E+00
<   1.94789511E+00  1.96253342E+00  3.14114631E+00 -1.07523465E+00  1.07424187E+00
---
>   2.06335755E+00  2.07679249E+00  2.07679461E+00  2.73743812E+00  1.83354933E+00
>   1.90516186E+00  1.90518195E+00  1.84167462E+00  1.91434964E+00  1.94775283E+00
>   1.94775582E+00  1.96310537E+00 -3.14097002E+00 -1.07379153E+00  1.07501112E+00
62c62
<   1.07000001E+00  1.07000000E+00  1.07000000E+00  1.43000000E+00  9.60000002E-01
---
>   2.02200698E+00  2.02200696E+00  2.02200696E+00  2.70230837E+00  1.81413709E+00
87a88,90
> Nuclear ZNuc                               R   N=           6
>   6.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  8.00000000E+00
>   1.00000000E+00
144,153c147,156
<   1.29411076E+00 -4.32443305E-02 -3.94510095E-06  1.29411076E+00 -4.32443305E-02
<  -3.94510095E-06  1.29411076E+00 -4.32443305E-02 -3.94510095E-06  1.29411076E+00
<  -4.32443305E-02 -3.94510095E-06  2.04207939E+00  1.87928633E+00 -9.26402198E-04
<   2.04207939E+00  1.87928633E+00 -9.26402198E-04  1.96335757E+00 -1.03327206E+00
<   1.69915611E+00  1.96335757E+00 -1.03327206E+00  1.69915611E+00  1.96357820E+00
<  -1.03498237E+00 -1.69807592E+00  1.96357820E+00 -1.03498237E+00 -1.69807592E+00
<  -1.42981549E+00  2.29433335E-01 -1.76800762E-05 -1.42981549E+00  2.29433335E-01
<  -1.76800762E-05 -1.42981549E+00  2.29433335E-01 -1.76800762E-05 -1.42981549E+00
<   2.29433335E-01 -1.76800762E-05 -2.29515575E+00 -1.38703261E+00  1.13191318E-05
<  -2.29515575E+00 -1.38703261E+00  1.13191318E-05
---
>   1.29417810E+00 -4.32713119E-02 -5.45952627E-06  1.29417810E+00 -4.32713119E-02
>  -5.45952627E-06  1.29417810E+00 -4.32713119E-02 -5.45952627E-06  1.29417810E+00
>  -4.32713119E-02 -5.45952627E-06  2.04157734E+00  1.87996481E+00  1.24203760E-03
>   2.04157734E+00  1.87996481E+00  1.24203760E-03  1.96311705E+00 -1.03552819E+00
>   1.69734955E+00  1.96311705E+00 -1.03552819E+00  1.69734955E+00  1.96333305E+00
>  -1.03345246E+00 -1.69848973E+00  1.96333305E+00 -1.03345246E+00 -1.69848973E+00
>  -1.42964555E+00  2.29404703E-01 -6.75348554E-06 -1.42964555E+00  2.29404703E-01
>  -6.75348554E-06 -1.42964555E+00  2.29404703E-01 -6.75348554E-06 -1.42964555E+00
>   2.29404703E-01 -6.75348554E-06 -2.29593165E+00 -1.38659392E+00 -1.50733683E-05
>  -2.29593165E+00 -1.38659392E+00 -1.50733683E-05
155,158c158,161
<   1.29411076E+00 -4.32443305E-02 -3.94510095E-06  2.04207939E+00  1.87928633E+00
<  -9.26402198E-04  1.96335757E+00 -1.03327206E+00  1.69915611E+00  1.96357820E+00
<  -1.03498237E+00 -1.69807592E+00 -1.42981549E+00  2.29433335E-01 -1.76800762E-05
<  -2.29515575E+00 -1.38703261E+00  1.13191318E-05
---
>   1.29417810E+00 -4.32713119E-02 -5.45952627E-06  2.04157734E+00  1.87996481E+00
>   1.24203760E-03  1.96311705E+00 -1.03552819E+00  1.69734955E+00  1.96333305E+00
>  -1.03345246E+00 -1.69848973E+00 -1.42964555E+00  2.29404703E-01 -6.75348554E-06
>  -2.29593165E+00 -1.38659392E+00 -1.50733683E-05
170c173
<            0           0           4          40           0           0
---
>            0           0           4          41           0           0
178,179c181,182
< Num RLSW                                   I               40
< RLSW                                       R   N=          40
---
> Num RLSW                                   I               41
> RLSW                                       R   N=          41
187a191
>   0.00000000E+00
202,206c206,210
< Virial Ratio                               R      2.005900895654987E+00
< SCF Energy                                 R     -1.156178351950138E+02
< Total Energy                               R     -1.156178351950138E+02
< RMS Force                                  R      7.830368445315890E-05
< RMS Density                                R      6.287447281425260E-10
---
> Virial Ratio                               R      2.005897142464346E+00
> SCF Energy                                 R     -1.156178353208529E+02
> Total Energy                               R     -1.156178353208529E+02
> RMS Force                                  R      4.346840957270929E-05
> RMS Density                                R      3.351844848165960E-10
218,224c222,228
<  -1.95496810E+01 -1.05220044E+01 -1.11185292E+00 -7.61169379E-01 -5.60856328E-01
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<   6.14144234E-02  8.65474266E-02  8.86345436E-02  1.94169890E-01  2.15594556E-01
<   2.28988942E-01  2.37448046E-01  2.44907040E-01  2.69042630E-01  3.08407189E-01
<   3.15938886E-01  3.78419600E-01  6.92222973E-01  7.00405277E-01  7.17038403E-01
<   1.03558673E+00  1.03792368E+00  1.13005818E+00  1.15861241E+00  1.29377924E+00
<   1.29779234E+00  1.35420203E+00  1.38661775E+00  1.89161522E+00
---
>  -1.95496453E+01 -1.05219767E+01 -1.11182927E+00 -7.61188853E-01 -5.60907416E-01
>  -4.96426154E-01 -4.76539359E-01 -3.75163165E-01 -3.24832392E-01  4.20452556E-02
>   6.14268721E-02  8.65482010E-02  8.86428216E-02  1.94150459E-01  2.15552313E-01
>   2.29097793E-01  2.37494126E-01  2.44938085E-01  2.69044867E-01  3.08457096E-01
>   3.15950435E-01  3.78385496E-01  6.92278565E-01  7.00412406E-01  7.16930141E-01
>   1.03566604E+00  1.03808632E+00  1.13008899E+00  1.15862097E+00  1.29379608E+00
>   1.29778776E+00  1.35418035E+00  1.38668410E+00  1.89162118E+00
226,457c230,461
<  -6.57540611E-06 -6.06644532E-05 -6.44909024E-04  3.14401893E-05  1.88589406E-08
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<  -3.18428238E-04 -8.13463781E-04 -3.18367993E-04 -8.13634990E-04  9.95339005E-01
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<  -2.32293876E-03  1.52235843E-03 -3.33018611E-08  8.77501778E-03  1.74816668E-03
<   9.02678716E-05  5.63985109E-08  3.84325964E-04  1.39791434E-03  9.95477805E-01
<   3.69756776E-02 -1.08709522E-03  3.39866819E-05 -5.91774581E-08 -3.44809171E-02
<   2.71565415E-03 -4.62399978E-04  2.19732824E-08 -6.37776277E-03  1.71977201E-03
<  -4.70295383E-05  9.92434114E-08 -4.57472671E-04  5.99140351E-03 -4.85781286E-04
<   5.61807606E-03 -4.85943963E-04  5.61831248E-03  3.85455229E-05  4.72648607E-04
<  -2.33091845E-04  5.41348687E-05 -4.46112006E-09  9.46524688E-04  1.23651413E-03
<  -3.19431637E-04  1.85853700E-08  1.41016758E-02  4.64994616E-03 -1.42991603E-03
<  -1.48403909E-07  1.63418389E-04 -1.66091298E-03 -7.03871285E-02  1.33020212E-01
<  -9.50723945E-02  3.40446089E-03 -1.34331255E-07  5.21969040E-02  1.51742877E-02
<  -8.79792216E-03  5.93806454E-06  2.01168942E-02 -1.52264048E-02  1.69350178E-04
<   1.97131378E-06  2.26204060E-02  9.54994499E-03  2.28600301E-02 -3.25352197E-03
<   2.28578355E-02 -3.24806258E-03 -2.05068081E-01  4.48148760E-01  5.27008425E-02
<  -1.10092681E-01  2.70228524E-06  4.73381868E-01  4.45206012E-02 -5.66136074E-02
<   1.11518345E-06 -1.05688409E-02 -1.46286942E-02 -8.10338382E-03 -6.94012647E-07
<   1.40066184E-01 -2.21263217E-02 -1.82269417E-01  3.54723807E-01  5.21492589E-02
<   1.20463737E-02  8.24691797E-07  3.84242776E-01  1.33604199E-02 -5.51294442E-03
<   4.18804147E-07  2.34178335E-02 -5.96013879E-04 -2.17781272E-04 -3.90347439E-07
<   1.38249452E-01  3.27677060E-02  1.30866553E-01  2.92316201E-02  1.30870938E-01
<   2.92303693E-02  5.66404876E-02 -1.28852725E-01  1.88226513E-01  9.45785088E-02
<  -4.88591123E-07 -1.73422389E-01  6.75999853E-02  4.54120865E-02  1.42203243E-07
<  -4.79901423E-02 -7.34541883E-03  6.67943714E-03  2.46956613E-07 -1.31089213E-01
<  -2.12057688E-02  2.83753734E-02 -4.46594228E-02 -2.42775849E-01  2.11897484E-01
<   1.94300048E-05 -9.62155640E-02 -6.61587247E-02  9.99248794E-02 -2.11566100E-06
<  -1.11298914E-02 -5.06951261E-03  1.02588256E-02 -3.71138078E-06  2.67247818E-02
<   7.82653658E-03 -1.21972512E-01 -6.13041211E-02 -1.22091765E-01 -6.13867343E-02
<  -4.02949491E-02  9.33287910E-02  3.00303941E-01  3.03566250E-01  2.44477742E-06
<   1.49132738E-01  1.56562727E-01  1.54844103E-01  1.55305445E-06  1.30925573E-02
<  -4.11735622E-03  4.98633669E-03  2.22640936E-06 -2.20317938E-01 -1.14983593E-01
<  -1.79304778E-06  3.23283905E-06 -3.30856559E-05 -3.98795385E-05  4.25988669E-01
<   4.83366681E-06 -1.17543848E-05 -3.64300409E-05  1.85381458E-01 -1.67909696E-06
<   1.18888837E-06 -7.05218404E-06  1.14581923E-02 -1.38616123E-04 -7.63481946E-05
<   2.05493958E-01  1.46310441E-01 -2.05355727E-01 -1.46240061E-01  9.23335292E-06
<  -2.18343341E-05  2.23492601E-05 -4.08988701E-05  2.61051170E-01 -3.19491125E-05
<   1.18976553E-05 -2.50112018E-05  1.57938211E-01  5.10792761E-06  3.48987619E-06
<  -1.42853215E-06  1.55543300E-02  8.30857096E-06 -2.74700934E-06 -6.14052857E-04
<  -7.15912305E-03  2.59862983E-01  3.37556044E-01  5.05272702E-05  3.95680613E-02
<   9.28416327E-02  1.87563808E-01  1.34549808E-05  1.40229565E-02  7.63619038E-03
<   1.84921979E-02 -1.42860060E-06  2.51439535E-01  1.52073136E-01 -4.68850658E-02
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<   7.41715921E-02  1.99449118E-05  8.02236571E-04 -2.92155455E-02 -4.05321570E-04
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<  -7.91581344E-02  9.51242900E-06  3.33132338E-03  1.14390283E-02 -1.33819475E-02
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<   4.42255845E-01  4.78600308E-05  2.33791708E-01 -1.46205285E-01  2.86074160E-01
<   3.39450007E-05  6.44609522E-02 -4.13953401E-02  5.34634667E-02  2.76482882E-06
<  -1.44111550E-01 -1.13664146E-01  1.00184604E-06  9.10400374E-07 -7.96317974E-06
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---
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<  -1.62498264E-06  3.52079922E-06 -9.96285757E-07  9.83335796E-02  4.96121081E-07
<   7.36975634E-07 -1.38668512E-06  2.45373071E-02  1.18273575E-02 -2.64053095E-02
<   6.53609017E-02  2.34870405E-02 -1.96226668E-06 -3.64401675E-02  3.13521616E-02
<   3.53727481E-03  3.18406770E-06  5.36178513E-03 -4.12064103E-03  1.98187796E-03
<   1.43308142E-06  3.95011740E-02  5.90716923E-02 -1.17737310E-02 -1.98229489E-02
<  -1.18017672E-02 -1.98555971E-02 -3.87285847E-02  8.28283626E-02 -1.49328178E-01
<  -3.01210739E-01  7.80487522E-06  5.31110507E-02 -5.81138225E-02 -1.68255930E-01
<   4.52612049E-06 -1.46052964E-02  7.56173730E-03 -2.16838800E-02  1.23186477E-06
<   2.21662291E-01 -2.17342042E-03 -2.95535194E-03  4.86781464E-02  3.39710237E-02
<  -8.14391593E-06  8.15903238E-03  1.22085485E-02  1.01081264E-02 -2.95205673E-06
<   1.01169198E-03 -1.45324517E-04  2.11079925E-03 -1.06103507E-09  4.31702778E-02
<   4.55907383E-02 -6.71603420E-03 -1.64336525E-02 -6.73731189E-03 -1.64612619E-02
<   3.12855386E-02 -6.53781934E-02 -5.57032534E-02 -1.60701465E-01 -1.61566876E-06
<  -9.65142850E-02 -2.22189921E-02 -9.43358866E-02 -1.08548595E-06 -1.51220504E-02
<   9.05194723E-03 -1.32514041E-02  7.73797758E-07  8.80878328E-02  5.71444577E-02
< Grdnt Energy                               R     -1.156178351950138E+02
---
>   2.06029940E+00 -7.79649887E-02  2.96596977E-01 -1.83479072E-02  2.01311783E-02
>   3.09425716E-01 -1.44582980E-04  4.24432881E-03  8.33633892E-03  4.45144976E-01
>   2.74151950E-10 -8.45833901E-07 -4.78697144E-06  7.56647810E-06  4.35749053E-01
>  -2.21757478E-01  2.92428895E-01  9.58739601E-02 -1.09010285E-03  1.10907575E-06
>   3.24846025E-01 -4.38460174E-03  1.54150743E-02  8.89048936E-02  1.53044740E-02
>  -6.57113079E-06  3.12319068E-02  2.98790749E-02  5.58837461E-03 -1.20506916E-02
>   2.97356168E-02  2.08690841E-01  2.00344334E-05 -8.40422582E-03  1.49908779E-02
>   1.03074879E-01  6.46108004E-07 -4.18023314E-06  3.17758102E-06  1.81653071E-05
>   1.83777674E-01 -1.46878009E-06 -1.40953321E-06  1.72271047E-05  7.78896922E-02
>  -2.46261790E-02  2.20454950E-02  1.21932349E-02  3.80392113E-03  3.00561735E-06
>   2.37247860E-02  5.55177272E-03  1.92085676E-03  1.01625705E-06  2.67723501E-03
>   5.80495212E-03 -4.84564153E-03  1.21872472E-02 -2.87130433E-03 -2.05976166E-06
>  -7.17997377E-04  2.50550451E-03  3.16503966E-04 -3.64892613E-07 -2.76864616E-04
>   9.11074211E-04  1.55949956E-04 -3.09017088E-04  1.13800283E-03  2.35692066E-02
>   4.83712540E-06 -4.78580142E-04  1.02754765E-03  1.11015103E-02  2.99209416E-06
>   2.01200651E-04 -1.33032039E-04  1.25208806E-03  4.76635171E-07 -1.48452764E-06
>   1.86386772E-06  5.61593467E-06  1.96157831E-02 -3.25618216E-07  3.30852036E-07
>   3.49080956E-06  7.75088985E-03  2.39044243E-07  7.08741131E-08  2.70966086E-07
>   1.59800372E-03 -5.77439276E-02  1.09986733E-01  8.62048515E-02  2.66126515E-01
>   1.69705627E-04  1.25543033E-01  3.48373458E-02  1.23356948E-01  7.84547120E-05
>   1.27943813E-02 -9.85359016E-04  1.41218187E-02  1.15330596E-05  2.19440282E-01
>  -5.68924527E-03  3.55438904E-02  3.44754996E-02  1.90000566E-01  1.18985360E-04
>   3.85273609E-02  1.54909554E-02  8.41905457E-02  5.19919352E-05  4.86472312E-03
>  -1.83893971E-03  1.01862449E-02  9.80460502E-06  1.39756772E-01  1.03182411E-01
>  -5.57861602E-02  1.02511080E-01  7.19409277E-02 -1.34875799E-01  2.31898666E-01
>   1.21335247E-01  2.00761397E-02 -6.10471975E-02  9.63563452E-02  9.17111611E-03
>   2.13557499E-03 -7.19202757E-03  1.24137264E-02 -2.79592296E-02 -4.28694971E-02
>   2.21912124E-01  9.03649311E-04  1.71637899E-02  5.17970866E-02 -1.03082040E-01
>   1.90390137E-01  2.99638712E-02  1.37525937E-02 -4.09469645E-02  7.75993127E-02
>   2.64835753E-03  3.09418747E-03 -5.42637089E-03  1.22628289E-02 -4.68981909E-02
>  -4.64463347E-02  1.62589253E-01  1.42195352E-01 -5.57880674E-02  1.02519030E-01
>   7.19630653E-02 -1.34591443E-01 -2.32053380E-01  1.21338508E-01  2.00956865E-02
>  -6.09310632E-02 -9.64293041E-02  9.17012085E-03  2.13583948E-03 -7.18037795E-03
>  -1.24247769E-02 -2.79638556E-02 -4.28792434E-02 -3.60073848E-02 -6.06104516E-02
>   2.21910777E-01  8.99015159E-04  1.71750200E-02  5.18038297E-02 -1.02844500E-01
>  -1.90497090E-01  2.99687673E-02  1.37633349E-02 -4.08507677E-02 -7.76450495E-02
>   2.64598894E-03  3.09387292E-03 -5.41530128E-03 -1.22718113E-02 -4.69046825E-02
>  -4.64652886E-02 -6.06069680E-02 -6.24479698E-02  1.62584448E-01  1.42194399E-01
>   4.29187128E-03 -5.94849292E-03  3.54858804E-02 -3.92221237E-04  1.49108982E-06
>   3.61435349E-02 -1.13832499E-02 -3.42140704E-03  3.17120678E-06 -1.28309412E-02
>   9.70079206E-03 -3.58280894E-04  8.91672148E-07  1.29198096E-02  1.09062005E-02
>   3.14251213E-03 -6.17948915E-03  3.14773741E-03 -6.16369782E-03  2.08405250E+00
>  -5.84031610E-03  7.76241331E-03 -7.73525238E-02  1.35010725E-03 -3.07693838E-06
>  -6.76415874E-02  1.95434694E-02  9.13482747E-03 -4.61300088E-06  1.22274259E-02
>  -1.00630651E-02  1.49352006E-04 -1.26174366E-06 -3.10478314E-02 -3.09474962E-02
>  -8.94429182E-03  1.14902676E-02 -8.95674061E-03  1.14558897E-02 -1.71736506E-01
>   5.04153698E-01 -6.48710594E-02  1.40700914E-01 -3.53348230E-01  2.65210249E-02
>  -6.48155243E-06  7.02315942E-02 -1.07830668E-01 -2.73756805E-02 -7.71060048E-06
>  -5.96407453E-03 -1.44673388E-02  1.24090331E-04 -2.53276250E-06 -1.91490678E-02
>  -7.96719978E-03 -3.77139706E-02 -6.18175888E-02 -3.77004762E-02 -6.17841655E-02
>   1.79733560E-02 -4.21872625E-02  5.42358698E-01  1.04385471E-02 -2.35534610E-02
>   5.63000436E-02 -1.59281653E-02  9.93443693E-07  5.99179859E-03  1.48372679E-02
>   3.42945376E-02  1.64196522E-05 -6.12998296E-04  1.20007318E-02 -1.47961415E-03
>   7.10295053E-06 -4.84126097E-02 -1.02340717E-01  3.06891065E-02  7.06707591E-02
>   3.06275406E-02  7.05798809E-02 -3.24966658E-02  7.77045153E-02 -5.14760607E-02
>   6.43664743E-01  1.00997144E-06 -5.61980808E-07  1.43317349E-06 -5.59232815E-06
>  -3.67797758E-03 -9.27370429E-06 -1.79923330E-06  1.37101049E-05  1.63344416E-02
>  -5.32865338E-06  1.30092752E-06  7.34032441E-06 -2.46589991E-02 -4.62994247E-05
>  -1.11848155E-04 -6.96479563E-02 -1.28104899E-01  6.96934397E-02  1.28224523E-01
>  -9.65366151E-07  2.12356866E-06  2.57083365E-06 -4.15316052E-06  8.39120940E-01
>   1.33154100E-02 -2.84221399E-02 -8.97006596E-02 -1.56964308E-02 -1.28731998E-05
>  -1.11121614E-01  1.93508001E-02  8.56687840E-03 -7.17497070E-06  1.09095265E-02
>  -9.55246692E-03 -7.72428547E-04 -1.07525027E-06 -6.44514667E-02 -5.90518150E-02
>  -1.50936947E-02  2.23212349E-02 -1.51157080E-02  2.22710100E-02 -2.90943220E-01
>   5.71979813E-01 -6.14496207E-02  1.73856664E-01  5.58639262E-06  6.69686380E-01
>  -2.33565039E-02  5.93734124E-02 -2.13366404E-01  1.41877900E-02 -6.69022636E-06
>   1.32462382E-02 -6.41269552E-02 -1.81335682E-02 -6.82213681E-06 -4.81549952E-03
>  -9.25909502E-03  1.07108585E-04 -2.08752136E-06 -1.88162371E-02 -1.63146608E-03
>  -3.23400232E-02 -4.16668581E-02 -3.23269707E-02 -4.16414305E-02 -1.04750122E-03
>  -1.26621055E-02  3.04522126E-01 -7.44495436E-02  1.88654197E-06 -2.52802203E-02
>   1.76553078E-01  7.37641854E-03 -1.88560846E-02  5.24016853E-02 -2.78748117E-02
>   1.63020461E-06  1.35996429E-03  1.51898332E-02  1.39791842E-02  9.67482372E-06
>   3.75665847E-04  7.77736658E-03 -1.78043719E-03  4.22216898E-06 -3.70096972E-02
>  -6.74854510E-02  2.64939559E-02  4.97705733E-02  2.64441782E-02  4.97033966E-02
>  -2.03397232E-02  5.98648909E-02 -6.29234466E-02  3.85118477E-01 -5.49375500E-06
>   1.19355102E-01 -6.21856588E-02  2.33288041E-01  6.02909158E-07  1.39123868E-07
>   8.60247454E-07 -5.71608531E-06 -2.78831385E-02 -6.32837282E-06 -9.38227071E-07
>   7.65293390E-06  7.57197634E-04 -3.86224669E-06  9.71329651E-07  4.78506753E-06
>  -1.83964884E-02 -4.28922002E-05 -8.54979274E-05 -6.22105883E-02 -1.00710045E-01
>   6.22522807E-02  1.00800257E-01 -1.18291539E-06  2.45761906E-06  2.46909484E-06
>  -4.79271723E-06  5.87457582E-01  5.30378325E-06  2.01606500E-06 -4.96103490E-06
>   4.12741314E-01  4.95847396E-02 -4.17475720E-02  7.52277113E-03 -2.76266301E-02
>  -1.44453583E-05 -4.22042178E-02  1.89254887E-03 -6.59172164E-03 -5.16232098E-06
>  -2.76103794E-03  1.81937078E-03 -1.41292533E-03 -2.77936372E-07 -3.35163557E-02
>  -2.39944535E-02 -2.40134644E-03  1.13676497E-02 -2.40846116E-03  1.13568011E-02
>   7.19069070E-03  2.50879325E-02 -3.88733296E-02  5.82598549E-02  2.83349916E-06
>   4.04628467E-02 -2.24309149E-02  3.78455372E-02  2.71919141E-06  1.40091573E-02
>   1.26510931E-02 -4.92006063E-03 -2.18257757E-02 -8.65813918E-04 -7.08506778E-07
>  -8.46085687E-03 -8.74475998E-03 -4.89919545E-03 -1.34161945E-06 -2.00810158E-03
>  -8.71960356E-04 -5.92082826E-05 -5.26022539E-07 -4.20945608E-03  3.99612606E-03
>  -7.81213983E-03 -8.38785101E-03 -7.80900728E-03 -8.38076313E-03  1.54910128E-02
>  -2.74267586E-02  2.90056626E-02 -4.39928445E-02  8.36281956E-07 -3.54185187E-02
>   1.95965715E-02 -2.83360648E-02  7.09759667E-07 -4.30731056E-03  5.76157466E-03
>  -2.38365437E-03 -1.90794802E-03  1.33612194E-02 -2.50402333E-02  4.21589970E-07
>   2.69194808E-03  3.38172130E-03 -7.55258535E-03  7.61296072E-07  2.36271126E-04
>   1.40074499E-03 -1.35062191E-03  3.37918442E-07 -1.57751458E-02 -1.74338582E-02
>   1.17958717E-02  1.28185230E-02  1.17753406E-02  1.27977471E-02 -2.85182821E-03
>   7.85292142E-03 -1.76275008E-02  5.33671101E-02  1.83286494E-07  1.64856798E-02
>  -1.37586062E-02  3.36642801E-02  2.78760660E-08  6.51244414E-03 -4.32910228E-03
>   6.00962190E-03 -2.43451781E-07  6.83267092E-07 -2.96239126E-07 -6.32161046E-06
>  -2.85772921E-02 -1.20624542E-06 -1.18166152E-07 -1.50521046E-06 -9.11245597E-03
>  -1.03738765E-06  2.86320494E-07  6.35668856E-07 -5.31268658E-03 -2.12686317E-05
>  -2.78901189E-05 -2.63338568E-02 -3.32790179E-02  2.63543414E-02  3.33074339E-02
>  -9.44400444E-07  1.79661180E-06  1.39467087E-06 -2.37556349E-06  1.38171293E-01
>   3.02940309E-06  1.19675200E-06 -1.77862449E-06  9.83565633E-02  1.48333275E-06
>   2.62955758E-07  1.25033345E-07  2.45471832E-02  1.18274302E-02 -2.64121161E-02
>   6.53984734E-02  2.34989415E-02  3.59022727E-06 -3.63870571E-02  3.13782542E-02
>   3.56376795E-03 -5.33732516E-06  5.37066340E-03 -4.11373831E-03  1.98704444E-03
>  -2.59009945E-06  3.95021075E-02  5.90582216E-02 -1.17993663E-02 -1.98559679E-02
>  -1.17630709E-02 -1.98183929E-02 -3.87367626E-02  8.28443479E-02 -1.49440693E-01
>  -3.01117629E-01 -4.93971097E-06  5.31431327E-02 -5.81707406E-02 -1.68225932E-01
>  -2.70321969E-06 -1.45640678E-02  7.56188233E-03 -2.17102304E-02 -3.47917198E-07
>   2.21641664E-01 -2.18338848E-03 -2.94628000E-03  4.86956988E-02  3.39597805E-02
>   1.44825599E-05  8.21298531E-03  1.22270995E-02  1.01165351E-02  4.22478596E-06
>   1.02187664E-03 -1.40888163E-04  2.11278154E-03 -2.35282101E-07  4.31624030E-02
>   4.55723701E-02 -6.72271927E-03 -1.64557670E-02 -6.70027228E-03 -1.64279929E-02
>   3.12751753E-02 -6.53512816E-02 -5.57496067E-02 -1.60623303E-01 -1.83959201E-06
>  -9.64763904E-02 -2.22473431E-02 -9.43034142E-02 -1.89122626E-06 -1.50926298E-02
>   9.05280172E-03 -1.32670958E-02 -1.39161685E-06  8.80539706E-02  5.71092933E-02
> Grdnt Energy                               R     -1.156178353208529E+02
582,584c586,588
<   1.74433422E-04 -1.23843748E-04 -1.24199477E-04  6.63156221E-05  1.76399450E-05
<   5.06206485E-05  5.45518914E-05 -8.50411316E-06 -6.71729403E-05  3.95003317E-06
<  -2.65580853E-05  6.25682221E-05 -2.64849921E-06  5.50425693E-05 -4.88725607E-05
---
>  -9.53654507E-07  5.54944244E-05  5.36428926E-05  1.11048939E-04 -1.13114423E-05
>  -1.04133321E-05 -1.14977466E-05  5.14356085E-05 -2.03746782E-05 -1.12719672E-07
>  -7.03942022E-06 -2.02593378E-05 -3.55445007E-06  1.47929309E-05 -1.69294398E-05
586,618c590,613
<   3.63175941E-01  2.47257225E-03  3.41430198E-01  2.47190265E-03  3.24554710E-03
<   3.41412774E-01  7.69963895E-03  1.30239862E-02  1.30151845E-02  3.24736006E-01
<  -2.18562259E-03  2.10338608E-04  2.11423629E-04 -7.60894796E-03  5.14926816E-01
<   7.18678658E-03  9.04348311E-03 -6.02694945E-03 -3.10050793E-02 -5.09342309E-04
<   7.55742936E-02  7.18495988E-03 -6.02610659E-03  9.04258785E-03 -3.10036859E-02
<  -5.08101334E-04  3.49175446E-03  7.55736015E-02  3.50433482E-03 -6.03043750E-03
<  -6.03127208E-03  3.61977572E-02  6.60131870E-03 -4.07519585E-02 -4.07615878E-02
<   1.44548681E-01 -5.06597181E-03  9.16665656E-03  9.16449035E-03 -3.12214652E-02
<   1.00651805E-03  4.76164817E-03  4.76496968E-03 -3.27203795E-03  7.63411905E-02
<  -5.88444630E-03 -3.13802168E-04 -6.25971925E-03  2.83383357E-02 -3.17436223E-03
<  -3.78527420E-02 -3.39218775E-03 -2.83821807E-02 -4.23142668E-02  1.42586423E-01
<  -5.88621139E-03 -6.25905350E-03 -3.10663914E-04  2.83020022E-02 -3.18017440E-03
<  -3.38627917E-03 -3.78475773E-02 -2.83915477E-02 -4.23023380E-02 -3.27653369E-02
<   1.42567334E-01  2.12721088E-03 -3.49429105E-04 -3.51627256E-04  5.45707308E-02
<   2.37649824E-02 -6.29380339E-03 -6.29061771E-03  2.10568591E-02  5.14549750E-04
<  -4.30202904E-03 -4.31521264E-03  1.72418670E-01  2.54172032E-07 -7.20736431E-03
<   7.20523076E-03  7.25292574E-07 -6.35792460E-07 -2.23746889E-02  2.23690504E-02
<   9.01778870E-06  3.25237163E-07 -1.87436189E-02  1.87362452E-02  3.60775437E-06
<   2.57610890E-02  7.60183091E-03 -1.50734521E-04 -6.96460965E-03 -4.09528342E-04
<   1.66933972E-03  2.37002373E-02  2.77035272E-04  2.28964570E-02 -1.86990766E-02
<  -5.55021571E-03 -1.97548967E-02  2.82033121E-03 -1.10067412E-02  2.82208999E-02
<  -7.59931754E-03  6.96464779E-03  1.49043097E-04  4.16705246E-04 -1.67041293E-03
<  -2.78663404E-04 -2.36939129E-02 -2.28956242E-02  1.86977141E-02  1.97646692E-02
<   5.54029000E-03 -2.81476525E-03 -1.10139838E-02 -1.46148440E-02  2.82207381E-02
< QEq coupling tensors                       R   N=          36
<   1.26454006E-01 -1.06022730E-01  6.79648734E-02  1.43741443E-01  2.36207450E-01
<  -1.94418880E-01  1.00830389E-01  1.56317210E-01 -2.51345162E-01  1.39204311E-02
<  -1.48300925E-02  1.50514773E-01  1.05303186E-01 -7.42131127E-02  5.90936764E-02
<  -1.23864322E-01 -1.60121152E-01 -1.64396862E-01 -2.98757003E-01 -1.39411977E-02
<   1.52367840E-01  6.34312654E-03  1.03893089E-02  1.46389163E-01  1.24030044E+00
<   3.75361932E-01 -1.06978665E+00  8.82023977E-01  1.11361073E+00 -1.70513786E-01
<   1.91861657E-01  2.02751575E-01 -4.12659815E-01  6.51155848E-03  6.27216409E-02
<   2.20798158E-01
---
>   3.62723627E-01  2.46348927E-03  3.41917429E-01  2.46449426E-03  3.25566476E-03
>   3.41950225E-01  7.71914399E-03  1.30144832E-02  1.30190899E-02  3.24845899E-01
>  -2.18477593E-03  2.12696837E-04  2.11083552E-04 -7.61933194E-03  5.14858537E-01
>   7.17776914E-03  9.03061862E-03 -6.02514232E-03 -3.10222678E-02 -5.11022394E-04
>   7.55620474E-02  7.17957645E-03 -6.02503247E-03  9.03284208E-03 -3.10249738E-02
>  -5.12450149E-04  3.50280628E-03  7.55643750E-02  3.51789726E-03 -6.02518942E-03
>  -6.02417692E-03  3.62331385E-02  6.60675935E-03 -4.07719225E-02 -4.07708165E-02
>   1.44603144E-01 -5.07019718E-03  9.17940725E-03  9.18246256E-03 -3.12325787E-02
>   1.00393859E-03  4.77039018E-03  4.76856342E-03 -3.31898386E-03  7.63738231E-02
>  -5.88766275E-03 -3.17944405E-04 -6.26361412E-03  2.83396182E-02 -3.18071640E-03
>  -3.78565914E-02 -3.40048459E-03 -2.83920351E-02 -4.23288555E-02  1.42663152E-01
>  -5.88635984E-03 -6.26533369E-03 -3.25987053E-04  2.83457368E-02 -3.17436646E-03
>  -3.40100972E-03 -3.78585761E-02 -2.83919305E-02 -4.23274108E-02 -3.27461865E-02
>   1.42661775E-01  2.12618147E-03 -3.53392980E-04 -3.51024158E-04  5.45172698E-02
>   2.37792321E-02 -6.28318797E-03 -6.28838368E-03  2.10278856E-02  5.10326813E-04
>  -4.30852365E-03 -4.29403633E-03  1.72316804E-01 -2.64064056E-07 -7.19850721E-03
>   7.19901756E-03 -2.62564164E-06  1.91208932E-06 -2.23638854E-02  2.23642115E-02
>  -3.23068814E-06 -2.55120719E-07 -1.87404587E-02  1.87430558E-02 -2.34839767E-06
>   2.57500236E-02  7.59781830E-03 -1.57261390E-04 -6.96535945E-03 -4.12347221E-04
>   1.67083950E-03  2.36818040E-02  2.73101184E-04  2.29054272E-02 -1.87178773E-02
>  -5.54264765E-03 -1.97515768E-02  2.80888484E-03 -1.10057269E-02  2.82103520E-02
>  -7.60122832E-03  6.96755519E-03  1.58797378E-04  4.06144568E-04 -1.66873192E-03
>  -2.71008719E-04 -2.36830894E-02 -2.29151302E-02  1.87196312E-02  1.97548270E-02
>   5.54644198E-03 -2.81529686E-03 -1.10041955E-02 -1.46179929E-02  2.82178084E-02
620,621c615,616
<  -3.30388718E-01  2.08548534E-01  1.72522582E-01  1.72508563E-01 -6.42110408E-01
<   4.18919447E-01
---
>  -3.30286914E-01  2.08533600E-01  1.72517165E-01  1.72537348E-01 -6.42253317E-01
>   4.18952119E-01
629,632c624,627
<   1.29411076E+00 -4.32443305E-02 -3.94510095E-06  2.04207939E+00  1.87928633E+00
<  -9.26402198E-04  1.96335757E+00 -1.03327206E+00  1.69915611E+00  1.96357820E+00
<  -1.03498237E+00 -1.69807592E+00 -1.42981549E+00  2.29433335E-01 -1.76800762E-05
<  -2.29515575E+00 -1.38703261E+00  1.13191318E-05
---
>   1.29417810E+00 -4.32713119E-02 -5.45952627E-06  2.04157734E+00  1.87996481E+00
>   1.24203760E-03  1.96311705E+00 -1.03552819E+00  1.69734955E+00  1.96333305E+00
>  -1.03345246E+00 -1.69848973E+00 -1.42964555E+00  2.29404703E-01 -6.75348554E-06
>  -2.29593165E+00 -1.38659392E+00 -1.50733683E-05
634,637c629,632
<  -1.23417346E-04  1.24330421E-04 -1.62818081E-05 -2.41289759E-05 -1.81213416E-04
<  -5.13125375E-07  3.36020515E-05  3.97764871E-07  1.40982952E-04  4.80570963E-05
<  -2.89151910E-07 -1.35514916E-04  3.37575441E-05  4.16459426E-05  1.31481872E-05
<   3.21296304E-05  1.51284401E-05 -1.82128993E-06
---
>  -3.86126838E-05 -9.25669042E-05 -2.99885247E-06 -1.63980856E-05  3.96935717E-06
>   2.65964567E-06 -2.85840685E-05  2.80380625E-05 -3.75370018E-05 -2.47984799E-05
>   2.84437705E-05  3.66794774E-05  1.29738912E-04  2.12187150E-05 -1.81378665E-06
>  -2.13455944E-05  1.08969991E-05  3.01051777E-06
670,673c665,668
<  -1.23417346E-04  1.24330421E-04 -1.62818081E-05 -2.41289759E-05 -1.81213416E-04
<  -5.13125375E-07  3.36020515E-05  3.97764871E-07  1.40982952E-04  4.80570963E-05
<  -2.89151910E-07 -1.35514916E-04  3.37575441E-05  4.16459426E-05  1.31481872E-05
<   3.21296304E-05  1.51284401E-05 -1.82128993E-06
---
>  -3.86126838E-05 -9.25669042E-05 -2.99885247E-06 -1.63980856E-05  3.96935717E-06
>   2.65964567E-06 -2.85840685E-05  2.80380625E-05 -3.75370018E-05 -2.47984799E-05
>   2.84437705E-05  3.66794774E-05  1.29738912E-04  2.12187150E-05 -1.81378665E-06
>  -2.13455944E-05  1.08969991E-05  3.01051777E-06
675,709c670,704
<   4.44601542E-01  2.92270827E-02  6.20824445E-01 -1.97509908E-05 -1.01040289E-05
<   5.78420870E-01 -7.48863502E-02 -8.20019880E-02  4.33633475E-05  1.00808311E-01
<  -9.54349991E-02 -3.06302495E-01  1.21117924E-04  1.00181203E-01  3.24982173E-01
<   4.91045137E-05  1.22487786E-04 -5.39420238E-02 -5.06450124E-05 -1.31749933E-04
<   5.10485087E-02 -6.93793544E-02  3.11178687E-02 -5.83898030E-02  5.50612391E-03
<  -5.12481131E-03  9.58830162E-03  8.76707060E-02  3.42574527E-02 -1.15374659E-01
<   1.02160199E-01  8.97890288E-03 -1.34542171E-02  2.81544875E-02 -4.18347427E-02
<   1.17202206E-01 -6.07566458E-02  1.03379840E-01 -2.34046278E-01  2.55793572E-06
<  -1.40947245E-03  4.59968988E-04  7.02821682E-02 -1.14848207E-01  2.48522425E-01
<  -6.94081341E-02  3.11915424E-02  5.83739202E-02  5.50647016E-03 -5.13429088E-03
<  -9.58297029E-03  5.67663944E-03 -4.54140905E-03 -7.39023397E-03  8.76776314E-02
<   3.43357314E-02 -1.15572039E-01 -1.02271941E-01  8.98102354E-03 -1.34800924E-02
<  -2.81393571E-02 -4.53411213E-03  8.59574545E-03  1.50045918E-02 -4.19172405E-02
<   1.17424607E-01  6.07365503E-02 -1.03492613E-01 -2.33807958E-01 -1.08419331E-05
<   1.42320328E-03  4.86597422E-04  7.39725151E-03 -1.50379009E-02 -2.23104177E-02
<  -7.02554276E-02  1.14972838E-01  2.48258771E-01 -2.09553792E-01  3.10909985E-02
<  -9.83713872E-06 -2.94615297E-02  2.55671694E-03 -1.20315680E-06 -3.06005759E-02
<   3.58031802E-03 -1.52366741E-03 -3.05835556E-02  3.57449764E-03  1.51681964E-03
<   4.38957137E-01 -2.01596064E-02 -8.55869205E-02  1.48298695E-07 -3.74378578E-02
<   6.20648388E-03 -5.05441857E-06  1.92430873E-02  2.30496726E-03 -1.76405663E-03
<   1.92682575E-02  2.30259222E-03  1.77136785E-03  1.80665225E-01  4.81120640E-01
<  -1.27308615E-05 -2.45201392E-06 -5.56705634E-02  1.17131246E-05 -3.84190937E-06
<   1.44946689E-03 -2.74113893E-02  4.61961844E-04  7.59986652E-03  2.73908385E-02
<  -4.56497545E-04  7.59670193E-03  1.69436454E-05 -5.26368200E-06  4.12226863E-02
<  -2.13739112E-02 -4.06255043E-02  2.10758673E-06 -7.47302565E-03  2.95618100E-03
<  -2.58765974E-06  1.12646095E-03 -4.40521831E-04 -6.14178889E-04  1.13094865E-03
<  -4.39899897E-04  6.15648041E-04 -1.38757683E-01 -1.61579106E-01  4.62484079E-06
<   1.65347210E-01  1.77743388E-02  2.01166916E-03  5.79390699E-07  1.29871598E-03
<   2.04814767E-03 -8.13919313E-07  1.13271018E-03  7.25957088E-04 -3.62695626E-04
<   1.13314058E-03  7.29186798E-04  3.63104807E-04 -2.21467756E-01 -4.06347763E-01
<   6.09332402E-06  2.00128851E-01  4.00832802E-01  3.47283981E-06  2.84144617E-06
<  -9.54046285E-04  3.85253746E-06  7.43087333E-07  4.97481842E-04 -1.46652904E-03
<  -8.90540907E-04 -2.25564865E-04  1.46387318E-03  8.90365776E-04 -2.23694292E-04
<   9.44420262E-07  2.85858135E-06 -2.19815829E-03 -5.61391914E-06 -6.26797599E-06
<   3.10398190E-03
---
>   4.44545047E-01  2.87551642E-02  6.20770885E-01 -4.24982469E-06  2.68295053E-05
>   5.79064069E-01 -7.48062871E-02 -8.17610133E-02 -5.83130383E-05  1.00762513E-01
>  -9.51789985E-02 -3.05971536E-01 -1.62873669E-04  9.99473912E-02  3.24648389E-01
>  -6.46199712E-05 -1.64395158E-04 -5.40249891E-02  6.64722138E-05  1.76682798E-04
>   5.10926136E-02 -6.93766145E-02  3.12662330E-02 -5.84699558E-02  5.50222528E-03
>  -5.13368430E-03  9.58727598E-03  8.76612308E-02  3.44285097E-02 -1.15736703E-01
>   1.02559846E-01  8.97565925E-03 -1.34729969E-02  2.81223466E-02 -4.20099421E-02
>   1.17565639E-01 -6.08399168E-02  1.03751605E-01 -2.34076165E-01  1.86695766E-05
>  -1.43931970E-03  5.07348918E-04  7.03531498E-02 -1.15231451E-01  2.48545562E-01
>  -6.93870330E-02  3.12092791E-02  5.85362393E-02  5.50393570E-03 -5.12196855E-03
>  -9.59230275E-03  5.68615179E-03 -4.53017758E-03 -7.40322865E-03  8.76789766E-02
>   3.43629549E-02 -1.15500568E-01 -1.02423156E-01  8.97760514E-03 -1.34403662E-02
>  -2.81388614E-02 -4.54089583E-03  8.60556244E-03  1.50524313E-02 -4.19371938E-02
>   1.17298958E-01  6.09066349E-02 -1.03613492E-01 -2.34341600E-01 -6.62568164E-06
>   1.42120502E-03  4.72165968E-04  7.40028654E-03 -1.50141527E-02 -2.23503407E-02
>  -7.04296963E-02  1.15076461E-01  2.48838458E-01 -2.09641797E-01  3.11328916E-02
>  -1.04685162E-06 -2.94949397E-02  2.53479918E-03  6.88947674E-07 -3.06036935E-02
>   3.57448772E-03 -1.51330287E-03 -3.06073990E-02  3.57698450E-03  1.51555668E-03
>   4.39339216E-01 -2.01541021E-02 -8.55768625E-02  1.29176431E-07 -3.74351752E-02
>   6.18741344E-03  3.21975657E-06  1.92855388E-02  2.30825765E-03 -1.77043871E-03
>   1.92477290E-02  2.31014440E-03  1.76757975E-03  1.80760410E-01  4.80848981E-01
>   5.82702894E-06  3.08607445E-06 -5.56466670E-02 -1.51247122E-05  5.30177120E-06
>   1.45493193E-03 -2.74042625E-02  4.52243704E-04  7.59726098E-03  2.74194753E-02
>  -4.56148059E-04  7.60696363E-03 -5.06477190E-06 -3.99950793E-06  4.11690775E-02
>  -2.13333151E-02 -4.06025545E-02 -2.67378980E-06 -7.46744710E-03  2.95246098E-03
>   2.48556696E-06  1.13070008E-03 -4.38537028E-04 -6.15371018E-04  1.12536791E-03
>  -4.39454914E-04  6.13843809E-04 -1.38991387E-01 -1.61704401E-01 -8.50400939E-07
>   1.65536081E-01  1.77864718E-02  2.01478501E-03 -7.74520918E-07  1.29553290E-03
>   2.04909695E-03  1.00746587E-06  1.13275048E-03  7.30240672E-04 -3.62826929E-04
>   1.13233175E-03  7.26269351E-04  3.62399445E-04 -2.21579573E-01 -4.06077934E-01
>  -4.83994804E-07  2.00232486E-01  4.00557542E-01 -3.67530842E-06 -3.63301790E-06
>  -9.74647355E-04 -5.07835847E-06 -9.96217815E-07  4.97928655E-04 -1.46649406E-03
>  -8.88832638E-04 -2.23666232E-04  1.46951302E-03  8.89273847E-04 -2.25646205E-04
>   3.16886594E-06  3.50952964E-06 -2.18156706E-03  2.56583142E-06  6.78532559E-07
>   3.10759820E-03
711c706
<   4.94419446E-01 -7.88813336E-01 -2.53239016E-06
---
>   4.94082586E-01 -7.88967044E-01  3.77866088E-05
713,723c708,718
<   6.82347761E-01 -5.99989337E-02  7.91930704E-05  3.18222776E-02  2.12874093E-01
<   4.16013482E-05  6.30444786E-05  2.94730670E-05  3.87652057E-01  3.62306486E-02
<  -3.42922254E-02  1.04372466E-05 -8.05361239E-02 -7.64825176E-02  8.41816767E-05
<   4.23841182E-05  1.00646249E-04  1.05073200E-01 -5.45508750E-02  3.52936546E-02
<  -4.71094138E-02  7.05554303E-02  2.19836457E-02  1.02677975E-01 -8.33364639E-02
<   1.01656840E-01 -1.00450327E-01 -5.45774752E-02  3.53432445E-02  4.70820515E-02
<   7.06254145E-02  2.18044932E-02 -1.02797097E-01  8.32345794E-02 -1.01769677E-01
<  -1.00229333E-01 -9.10199238E-01  4.03090345E-02 -6.05185559E-05 -5.87467850E-02
<  -2.65076950E-01 -2.61708790E-05 -8.64125409E-06 -5.84703593E-05 -7.62996527E-01
<   3.00749179E-01 -1.66547739E-02 -1.74907666E-06 -3.37202133E-02  8.48972348E-02
<   1.95104212E-05  5.09717688E-06  4.11881486E-05  4.70950929E-01
---
>   6.82454484E-01 -5.97469076E-02 -1.06613012E-04  3.20658591E-02  2.13048545E-01
>  -4.41990129E-05 -4.33526853E-05 -3.38176312E-05  3.87407471E-01  3.62370851E-02
>  -3.43339782E-02 -1.06324855E-05 -8.06544285E-02 -7.64275024E-02 -1.13771278E-04
>  -4.84436948E-05 -1.38365524E-04  1.05103846E-01 -5.45108621E-02  3.52724764E-02
>  -4.69933060E-02  7.06190323E-02  2.16846059E-02  1.02889128E-01 -8.31869507E-02
>   1.01726153E-01 -1.00069459E-01 -5.45263230E-02  3.52416093E-02  4.70637430E-02
>   7.05224969E-02  2.19167281E-02 -1.02733895E-01  8.32881984E-02 -1.01572509E-01
>  -1.00296873E-01 -9.10389903E-01  4.03888543E-02  4.55424138E-05 -5.87019002E-02
>  -2.65204425E-01  2.27606398E-05 -5.63277070E-06  6.18650408E-05 -7.63179565E-01
>   3.00735519E-01 -1.68220540E-02  1.26526826E-06 -3.38510596E-02  8.49820476E-02
>  -2.00234793E-05 -3.81852661E-06 -4.33267473E-05  4.71034580E-01
725,726c720,730
<   1.89299051E+01  5.08650349E-01  1.65682953E+01 -1.61382382E-04  6.58452226E-05
<   1.56244013E+01
---
>   1.89272477E+01  5.10369793E-01  1.65710810E+01 -5.31124508E-04 -7.88469440E-05
>   1.56166116E+01
> QEq coupling tensors                       R   N=          36
>  -3.91620344E-01  3.97887372E-02  2.14337262E-01 -2.01646183E-05  3.59207900E-05
>   1.77283082E-01  8.40566429E-02 -1.57188744E-01 -2.48517691E-01 -1.03671008E-04
>  -2.65648171E-04  1.64461048E-01  9.43894497E-02  6.66150517E-02  5.38553929E-02
>  -1.15057308E-01  1.81468387E-01 -1.48244843E-01  9.43662333E-02  6.64985018E-02
>   5.42951891E-02  1.15169249E-01 -1.81207525E-01 -1.48661422E-01 -1.55266999E+00
>  -6.43560752E-01 -3.60723089E-01  2.69181760E-05 -4.81621449E-05  1.91339308E+00
>   3.97746007E-02 -2.98476134E-01 -3.07455060E-01 -2.63264731E-06 -1.34056637E-06
>   2.67680459E-01
735,745c739,749
< Vib-E2                                     R   N=         156
<   3.27523061E+02  1.00084061E+03  1.07345675E+03  1.17484490E+03  1.35284627E+03
<   1.51337287E+03  1.54537063E+03  1.55044730E+03  3.06356099E+03  3.12865069E+03
<   3.21315569E+03  3.78774319E+03  1.08038412E+00  4.99120280E+00  1.16713264E+00
<   1.24772992E+00  1.30303321E+00  1.12597473E+00  1.04572251E+00  1.05261878E+00
<   1.03457809E+00  1.10432640E+00  1.09706095E+00  1.06691825E+00  6.82829263E-02
<   2.94567763E+00  7.92390914E-01  1.01468638E+00  1.40508484E+00  1.51939501E+00
<   1.47140400E+00  1.49085462E+00  5.72092833E+00  6.36886109E+00  6.67335855E+00
<   9.01866721E+00  2.12418386E+02  1.10194395E+02  2.10972232E+01  2.14760537E-02
<   1.75720790E+01  1.02587477E+00  7.23697917E+00  6.78724107E+00  4.81156830E+01
<   5.38029844E+01  1.70799531E+01  2.61857584E+01  0.00000000E+00  0.00000000E+00
---
> Vib-E2                                     R   N=         168
>   3.27336468E+02  1.00103540E+03  1.07372341E+03  1.17435786E+03  1.35274179E+03
>   1.51326002E+03  1.54534875E+03  1.55030531E+03  3.06553040E+03  3.13096075E+03
>   3.21155710E+03  3.78748593E+03  1.08048600E+00  4.99468387E+00  1.16685097E+00
>   1.24741333E+00  1.30360619E+00  1.12583305E+00  1.04557487E+00  1.05270492E+00
>   1.03422790E+00  1.10433400E+00  1.09745701E+00  1.06692443E+00  6.82115776E-02
>   2.94887960E+00  7.92593301E-01  1.01358802E+00  1.40548557E+00  1.51897727E+00
>   1.47115458E+00  1.49070356E+00  5.72634709E+00  6.37831340E+00  6.66912687E+00
>   9.01749436E+00  2.12459016E+02  1.10225941E+02  2.11558412E+01  2.02526601E-02
>   1.75304828E+01  1.01552261E+00  7.21905927E+00  6.84523820E+00  4.79735894E+01
>   5.37257896E+01  1.71908932E+01  2.62008257E+01  0.00000000E+00  0.00000000E+00
767,768d770
<   0.00000000E+00
< Vib-Modes                                  R   N=         216
771,812c773,818
<   0.00000000E+00  0.00000000E+00 -1.20419052E-05 -9.80397579E-06  1.01535031E-02
<  -3.15711890E-05  1.28166407E-04  2.86377522E-01 -3.94398371E-02 -2.19230640E-01
<  -1.01073078E-01  3.94449778E-02  2.19139440E-01 -1.01319232E-01  8.62456614E-06
<   4.58360486E-06 -6.90349578E-02  3.29332591E-05  7.02261658E-06  8.90753641E-01
<   4.07758781E-01 -9.66976735E-03 -5.64206797E-05  5.40501165E-01 -7.43569181E-02
<   1.04340082E-04  7.36238042E-02 -1.55611826E-01  2.20315398E-02  7.40432220E-02
<  -1.55677077E-01 -2.18731340E-02 -3.74808540E-01  5.73562095E-02  1.79231379E-05
<   4.05201387E-01 -4.09502579E-01  1.24592272E-04 -8.50975334E-02  7.32437066E-02
<   2.74194834E-05  4.87122031E-01 -1.55730077E-01 -3.50892915E-05 -3.26979381E-01
<  -1.70351250E-01 -4.01399349E-02 -3.27797038E-01 -1.70283842E-01  4.00854495E-02
<   3.69623311E-02 -4.18215062E-03 -1.54456241E-05  5.94277120E-01 -3.09361328E-01
<   8.22884144E-06 -8.24221389E-05  1.15587544E-05 -1.31649839E-01  4.05602076E-04
<   6.95352959E-06  2.57279272E-01 -6.43354610E-01  9.82917052E-02  1.80316863E-01
<   6.42911303E-01 -9.83777722E-02  1.80627377E-01  5.39347433E-05 -1.89649567E-07
<   5.74075796E-02  1.63107615E-04 -5.55047520E-05  3.82086168E-02 -4.73930026E-02
<  -1.21248412E-01  2.02006485E-05 -4.86432432E-01  4.80966239E-02 -7.14267233E-05
<   2.02383820E-01  1.78676366E-01  7.61053059E-02  2.02750408E-01  1.78622986E-01
<  -7.62226401E-02 -3.01410720E-03  8.51971536E-02  1.50307560E-06  6.93434633E-01
<  -3.13852556E-01 -7.56196155E-05 -9.96023699E-02 -3.17340530E-03  3.82059267E-07
<   5.56516408E-01 -2.42099748E-01  1.83417992E-04  5.22398561E-01  1.33877676E-01
<  -1.39581335E-01  5.22227881E-01  1.33982135E-01  1.39483269E-01 -2.44813031E-02
<   7.02387561E-04 -5.47602191E-06 -2.66584569E-02  8.77729758E-04 -2.99238461E-06
<   1.15105499E-02 -5.50188036E-02  2.08910213E-04  3.00666258E-01 -1.42112633E-01
<  -2.02171812E-03 -2.08738649E-01  4.98548135E-01  3.84179776E-01 -2.06973766E-01
<   5.00256847E-01 -3.85108660E-01  2.73812049E-03 -1.42753883E-02  2.75366782E-05
<  -6.54639475E-02  2.49678875E-02  2.61172579E-05  4.68440730E-05 -2.04088788E-04
<  -6.32756296E-02  7.27422594E-04 -1.07356477E-05  7.34210546E-01  2.94728502E-01
<   3.70003641E-01  7.40256513E-02 -2.95941444E-01 -3.67015550E-01  7.21065263E-02
<   5.71505844E-06 -3.83004213E-05 -7.22671706E-03 -1.62947328E-04  6.05502462E-05
<  -1.22374022E-02  3.92787596E-02 -2.97800398E-02 -3.62841175E-05 -9.58263710E-02
<  -2.74944316E-01  1.15375989E-04 -1.99618901E-01  3.14787958E-01 -5.62948009E-01
<  -1.99932467E-01  3.15761730E-01  5.63260249E-01  1.74447902E-03 -6.20248749E-05
<  -3.07700248E-08  6.13153795E-06 -3.51623653E-05  4.90166846E-06 -1.95473943E-05
<  -4.06001523E-05 -9.36961630E-02  1.01345369E-04  2.64577820E-04 -3.11002985E-02
<   2.14982087E-01 -3.50139096E-01  5.71718465E-01 -2.14816363E-01  3.50347392E-01
<   5.70690249E-01 -1.84883386E-06  1.46487880E-06  3.01131725E-04 -4.97973828E-06
<  -1.27032830E-05 -4.63438202E-04  1.89813643E-02  8.80507973E-02 -5.48914191E-05
<  -3.38213298E-01 -8.96781839E-01  4.28457539E-04  5.99821300E-02 -7.36409445E-02
<   1.65437837E-01  5.99472107E-02 -7.37250911E-02 -1.65213162E-01 -7.52819022E-04
<  -1.73827251E-03  2.91882628E-07  4.22388943E-03  2.33297676E-02 -4.18198867E-06
<  -1.78545960E-03  3.74197947E-03 -3.37103528E-07 -5.83045063E-03 -1.94395766E-02
<   1.12020022E-05
---
>   0.00000000E+00  0.00000000E+00  0.00000000E+00
> Vib-Modes                                  R   N=         216
>   1.14541719E-05  1.17828182E-05  1.02427651E-02  3.50763719E-05 -1.71616240E-04
>   2.86064845E-01 -3.93906819E-02 -2.19220986E-01 -1.01430672E-01  3.93774713E-02
>   2.19316516E-01 -1.01125713E-01 -8.53080916E-06 -4.17765846E-06 -6.90745118E-02
>  -2.28585404E-05  2.09231938E-06  8.90795315E-01  4.08015710E-01 -9.66004913E-03
>   1.23660917E-05  5.40050259E-01 -7.41401261E-02 -9.79951297E-06  7.33450136E-02
>  -1.55874348E-01  2.19833658E-02  7.35449080E-02 -1.55916568E-01 -2.20439257E-02
>  -3.74907154E-01  5.73976214E-02  2.30987954E-06  4.04935254E-01 -4.09990309E-01
>  -1.13540986E-04 -8.50218718E-02  7.31594539E-02  5.37562439E-06  4.86124834E-01
>  -1.55246758E-01  2.63787489E-06 -3.27854517E-01 -1.70416590E-01 -4.01964681E-02
>  -3.27299271E-01 -1.70527611E-01  4.01400970E-02  3.69677279E-02 -4.09697674E-03
>   1.25851371E-06  5.94665144E-01 -3.09884127E-01 -3.02469649E-05  1.32034589E-05
>   8.13057442E-06 -1.31568892E-01 -4.34223555E-04 -6.85435147E-05  2.56897975E-01
>  -6.43075948E-01  9.80489431E-02  1.80472774E-01  6.43470999E-01 -9.80269025E-02
>   1.80346291E-01 -7.12604483E-06 -2.80625174E-06  5.73597510E-02 -4.94307307E-06
>  -5.76914583E-06  3.85103367E-02 -4.75080342E-02 -1.21371687E-01 -1.36452282E-05
>  -4.85696676E-01  4.75864443E-02  6.67529683E-06  2.04040970E-01  1.79268714E-01
>   7.63124713E-02  2.03559506E-01  1.79428863E-01 -7.61706341E-02 -3.08839989E-03
>   8.52431221E-02 -4.25224254E-06  6.92781369E-01 -3.14002343E-01  8.14451149E-05
>  -9.95337513E-02 -2.80368428E-03 -8.80017306E-06  5.57245635E-01 -2.41822748E-01
>  -1.17329646E-04  5.22122276E-01  1.32437234E-01 -1.40394455E-01  5.22131291E-01
>   1.32258053E-01  1.40615549E-01 -2.45287204E-02  5.99026262E-04  2.96624390E-07
>  -2.70792919E-02  1.00346776E-03 -3.68981053E-06  1.13066888E-02 -5.49240730E-02
>  -2.43103152E-04  3.02251916E-01 -1.42556204E-01  2.32042352E-03 -2.06071412E-01
>   5.00412848E-01  3.84876075E-01 -2.07911519E-01  4.98489735E-01 -3.83808809E-01
>   2.68811772E-03 -1.43263891E-02 -2.90846809E-05 -6.55581692E-02  2.49953355E-02
>  -3.15067984E-05 -3.31621476E-05  2.29173750E-04 -6.33371753E-02 -9.80261291E-04
>  -5.04498890E-06  7.34333354E-01  2.95640846E-01  3.66944186E-01  7.21631470E-02
>  -2.94345371E-01 -3.70330314E-01  7.42069239E-02 -7.72544821E-06  4.65710384E-05
>  -7.22842536E-03  2.02249965E-04 -7.66763407E-05 -1.18381767E-02  3.94269500E-02
>  -2.90405782E-02  8.57113821E-05 -9.86754460E-02 -2.82551034E-01 -1.50958356E-04
>  -1.99389006E-01  3.15405399E-01 -5.61969156E-01 -1.98975296E-01  3.13954761E-01
>   5.61090480E-01  1.73721179E-03 -7.27657151E-05  8.27306150E-07  1.90000510E-05
>   1.26907351E-04 -4.04653200E-06  5.55944025E-05  4.93401206E-05 -9.36998273E-02
>  -2.11166300E-04 -5.74362332E-04 -3.09256186E-02  2.14657941E-01 -3.50365406E-01
>   5.70330816E-01 -2.15142140E-01  3.50354636E-01  5.71941909E-01  1.78672832E-06
>  -1.37789740E-06  3.02376485E-04  5.05550290E-06  1.95162653E-05 -4.78254413E-04
>   1.85989568E-02  8.83365834E-02  8.39486234E-05 -3.37127065E-01 -8.94531736E-01
>  -5.69844006E-04  6.16963928E-02 -7.65494124E-02  1.70221519E-01  6.18393464E-02
>  -7.65424429E-02 -1.70644688E-01 -7.61369958E-04 -1.73227242E-03 -7.81425374E-07
>   4.22022772E-03  2.33074519E-02  5.85285249E-06 -1.79284744E-03  3.74078900E-03
>   4.50420496E-07 -5.80119282E-03 -1.94006978E-02 -1.39439603E-05 -1.94864684E-03
>  -1.80611010E-03  3.82418830E-03 -1.95001800E-03 -1.79036496E-03 -3.81413743E-03
>   3.28825928E-02  5.33804039E-02  4.22263199E-08 -4.90823623E-01 -8.68729504E-01
>  -2.14015679E-06
