{ "moleculeFormat": "molden", "molden": "[Molden Format]\n[Title]\n[Atoms] AU\nC 1 6 -0.35150707171527E+01 0.35311024042136E+01 -0.16141710988272E-05\nC 2 6 -0.15637260868680E+01 0.50729378504275E+01 -0.10403082325844E-04\nH 3 1 -0.51330479080016E+01 0.38377303463036E+01 -0.11984857220667E+01\nH 4 1 -0.35909644568683E+01 0.18860805728422E+01 0.11984885199810E+01\nH 5 1 -0.14878315729853E+01 0.67179598802106E+01 -0.11985001643257E+01\nH 6 1 0.54251464833945E-01 0.47663107081847E+01 0.11984733760362E+01\n[GTO]\n 1 0\n s 4 1.00000000000000 \n 51.0493630955799 -0.163120632101274 \n 8.79112274068875 -0.199110245810007 \n 0.706404222589298 0.318820477536558 \n 0.269228134134116 0.127065041842404 \n p 4 1.00000000000000 \n 5.82636561408000 0.737164515452096 \n 1.51068960187200 0.682163716148503 \n 0.532564832880000 0.357830539292537 \n 0.212023236906000 5.398303027584788E-002\n \n 2 0\n s 4 1.00000000000000 \n 51.0493630955799 -0.163120632101274 \n 8.79112274068875 -0.199110245810007 \n 0.706404222589298 0.318820477536558 \n 0.269228134134116 0.127065041842404 \n p 4 1.00000000000000 \n 5.82636561408000 0.737164515452096 \n 1.51068960187200 0.682163716148503 \n 0.532564832880000 0.357830539292537 \n 0.212023236906000 5.398303027584788E-002\n \n 3 0\n s 3 1.00000000000000 \n 3.37022769753360 0.273591105889083 \n 0.613891182214980 0.264605406538605 \n 0.166142911484160 8.246594753408230E-002\n \n 4 0\n s 3 1.00000000000000 \n 3.37022769753360 0.273591105889083 \n 0.613891182214980 0.264605406538605 \n 0.166142911484160 8.246594753408230E-002\n \n 5 0\n s 3 1.00000000000000 \n 3.37022769753360 0.273591105889083 \n 0.613891182214980 0.264605406538605 \n 0.166142911484160 8.246594753408230E-002\n \n 6 0\n s 3 1.00000000000000 \n 3.37022769753360 0.273591105889083 \n 0.613891182214980 0.264605406538605 \n 0.166142911484160 8.246594753408230E-002\n \n[MO]\nSym= 1a\nEne= -0.609701067215012 \nSpin= Alpha\nOccup= 2.00000000\n 1 -0.461761528865802 \n 2 -0.121504495519976 \n 3 -9.600558558836780E-002\n 4 5.700504054073630E-007\n 5 -0.461761171971688 \n 6 0.121504561150834 \n 7 9.600563450298284E-002\n 8 -5.702424672837856E-007\n 9 -0.122319653447150 \n 10 -0.122319540141178 \n 11 -0.122319374523614 \n 12 -0.122319484886690 \nSym= 2a\nEne= -0.549650973095165 \nSpin= Alpha\nOccup= 2.00000000\n 1 0.363271512595350 \n 2 -0.177277120210605 \n 3 -0.140073644309597 \n 4 6.817636071312916E-007\n 5 -0.363271799913788 \n 6 -0.177276872691138 \n 7 -0.140073451365277 \n 8 6.800640326536702E-007\n 9 0.230548189856299 \n 10 0.230548244395938 \n 11 -0.230548301747789 \n 12 -0.230548249592747 \nSym= 3a\nEne= -0.506273496135690 \nSpin= Alpha\nOccup= 2.00000000\n 1 -1.324229807891930E-007\n 2 -0.184025296134553 \n 3 0.232900726978392 \n 4 -0.286043834546636 \n 5 1.273006917482838E-007\n 6 -0.184025051498593 \n 7 0.232900414908271 \n 8 -0.286043452430346 \n 9 0.251594956359639 \n 10 -0.251594875012438 \n 11 0.251594419633780 \n 12 -0.251594502128603 \nSym= 4a\nEne= -0.471566740643424 \nSpin= Alpha\nOccup= 2.00000000\n 1 -9.338360048580487E-003\n 2 -0.373651655638065 \n 3 -0.295237489067981 \n 4 1.936517727271769E-006\n 5 -9.338331503305613E-003\n 6 0.373651592396389 \n 7 0.295237460023340 \n 8 -1.925535489162875E-006\n 9 0.238832714105321 \n 10 0.238833877759072 \n 11 0.238833982179369 \n 12 0.238832821227426 \nSym= 5a\nEne= -0.431345255045138 \nSpin= Alpha\nOccup= 2.00000000\n 1 2.459348369676650E-007\n 2 0.173836019850202 \n 3 -0.220003876884706 \n 4 0.270204849812119 \n 5 2.471086357594055E-007\n 6 -0.173836284055260 \n 7 0.220004209389432 \n 8 -0.270205259069725 \n 9 -0.353975097015604 \n 10 0.353974268804966 \n 11 0.353974670082605 \n 12 -0.353975494813394 \nSym= 6a\nEne= -0.416002754972062 \nSpin= Alpha\nOccup= 2.00000000\n 1 -6.157894129332764E-008\n 2 0.275243889086538 \n 3 -0.348350829628566 \n 4 -0.460709107532364 \n 5 6.970133150849248E-008\n 6 0.275243722673276 \n 7 -0.348350586163391 \n 8 -0.460708802239048 \n 9 1.284454517164129E-008\n 10 1.300350440099107E-008\n 11 -7.570098307965964E-009\n 12 -7.411893725693430E-009\nSym= 7a\nEne= -0.207221293680817 \nSpin= Alpha\nOccup= 0.00000000\n 1 7.638507297513808E-008\n 2 -0.344744765562900 \n 3 0.436311626129303 \n 4 0.577041112852211 \n 5 9.572047300506145E-008\n 6 0.344744919500212 \n 7 -0.436311803860338 \n 8 -0.577041356598433 \n 9 -3.002827638918470E-008\n 10 -3.011036770042773E-008\n 11 -4.098579593087696E-008\n 12 -4.090353834550868E-008\nSym= 8a\nEne= 0.141688561871917 \nSpin= Alpha\nOccup= 0.00000000\n 1 -0.804268361937003 \n 2 0.166100160105529 \n 3 0.131249450656868 \n 4 -5.990672162531352E-006\n 5 0.804265873651520 \n 6 0.166098988979844 \n 7 0.131248542664560 \n 8 -5.962586311566735E-006\n 9 0.553550145245220 \n 10 0.553564528564686 \n 11 -0.553562641103847 \n 12 -0.553548274053813 \nSym= 9a\nEne= 0.158221625263202 \nSpin= Alpha\nOccup= 0.00000000\n 1 -8.730868020445648E-006\n 2 0.304722089478905 \n 3 -0.385647883387851 \n 4 0.473647361179867 \n 5 8.724547509642827E-006\n 6 0.304722230387175 \n 7 -0.385648055514325 \n 8 0.473647575511695 \n 9 0.615641312526580 \n 10 -0.615627798933763 \n 11 0.615628002228278 \n 12 -0.615641504347751 \nSym= 10a\nEne= 0.203830826401257 \nSpin= Alpha\nOccup= 0.00000000\n 1 -0.725036652538861 \n 2 0.379801898388171 \n 3 0.300096359046064 \n 4 -1.278187103687101E-006\n 5 -0.725040001156386 \n 6 -0.379801908243303 \n 7 -0.300096379251539 \n 8 1.267342850524483E-006\n 9 0.533201299024852 \n 10 0.533201221773673 \n 11 0.533202999003615 \n 12 0.533203089217735 \nSym= 11a\nEne= 0.439699130831721 \nSpin= Alpha\nOccup= 0.00000000\n 1 2.160319011318412E-007\n 2 0.407173454985740 \n 3 -0.515315407581574 \n 4 0.632899480778183 \n 5 2.014124081574316E-007\n 6 -0.407173237320014 \n 7 0.515315208945623 \n 8 -0.632899200544474 \n 9 0.594112104636448 \n 10 -0.594112259464259 \n 11 -0.594111998699431 \n 12 0.594111805796776 \nSym= 12a\nEne= 0.606479932829978 \nSpin= Alpha\nOccup= 0.00000000\n 1 -0.594251707079493 \n 2 -0.850091651314337 \n 3 -0.671692082305973 \n 4 4.298717822100173E-006\n 5 0.594251070395494 \n 6 -0.850092086347473 \n 7 -0.671692394247485 \n 8 4.264925388221992E-006\n 9 -0.200084408372020 \n 10 -0.200086163664609 \n 11 0.200086666105640 \n 12 0.200084972907551 \n", "cjson": { "atoms": { "coords": { "3d": [ -1.86009531823491, 1.86857892167992, -8.5418256e-07, -0.82748820926743, 2.68448310278107, -5.50507409e-06, -2.71629197539543, 2.03083944086047, -0.63421133171212, -1.90025655574274, 0.9980708570778, 0.63421281230462, -0.78732656208799, 3.55499127237815, -0.63421897422647, 0.02870863884831, 2.52222300686138, 0.63420479847411 ] }, "elements": { "number": [ 6, 6, 1, 1, 1, 1 ] }, "formalCharges": [ 0, 0, 0, 0, 0, 0 ], "layer": [ 0, 0, 0, 0, 0, 0 ], "partialCharges": { "mulliken": [ -0.07692642, -0.07692642, 0.03846319, 0.03846327, 0.03846323, 0.03846315 ] } }, "bonds": { "connections": { "index": [ 0, 1, 0, 2, 0, 3, 1, 4, 1, 5 ] }, "order": [ 2, 1, 1, 1, 1 ] }, "chemicalJson": 1, "layer": { "enable": { "Ball and Stick": [ true ], "Cartoons": [ true ], "Close Contacts": [ false ], "Crystal Lattice": [ false ], "Dipole Moment": [ false ], "Force": [ false ], "Labels": [ true ], "Licorice": [ false ], "Meshes": [ true ], "Non-Covalent": [ false ], "Van der Waals": [ false ], "Wireframe": [ false ] }, "locked": [ false ], "settings": { "Ball and Stick": [ "true true 0.300000 0.100000 1.000000" ], "Cartoons": [ "false false false false false true false" ], "Labels": [ "2 0 0.5 255 255 255 0" ] }, "visible": [ true ] }, "properties": { "totalCharge": 0, "totalEnergy": -170.6496914, "totalSpinMultiplicity": 1 }, "orbitals": { "occupations": [ "2.00000000", "2.00000000", "2.00000000", "2.00000000", "2.00000000", "2.00000000", "0.00000000", "0.00000000", "0.00000000", "0.00000000", "0.00000000", "0.00000000" ] } }, "message": "Calculation complete!" }