13 Scanning combination 1/37: [359.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4394652280 I -1.6087810000 -0.1326080000 0.0000100000 C 0.5232720000 -0.2158470000 0.0000050000 C 1.1728180000 -1.4533190000 0.0000080000 H 0.5874130000 -2.3746050000 0.0000230000 C 2.5679010000 -1.5051890000 -0.0000010000 H 3.0743870000 -2.4727720000 0.0000070000 C 3.3026200000 -0.3135560000 -0.0000170000 H 4.3949890000 -0.3436430000 -0.0000240000 C 2.6531560000 0.9177960000 -0.0000310000 H 3.2084810000 1.8581170000 -0.0000470000 C 1.2488400000 0.9907700000 -0.0000250000 O 0.6840480000 2.2141320000 0.0000080000 H -0.2838770000 2.1241620000 -0.0002070000 13 Scanning combination 2/37: [369.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4391994290 I -1.6087030000 -0.1326690000 0.0000230000 C 0.5231030000 -0.2160260000 -0.0037000000 C 1.1727540000 -1.4534000000 -0.0013520000 H 0.5874890000 -2.3747700000 -0.0028480000 C 2.5679290000 -1.5050260000 -0.0005380000 H 3.0745040000 -2.4725740000 -0.0014180000 C 3.3026340000 -0.3134910000 0.0015080000 H 4.3949990000 -0.3435440000 0.0022810000 C 2.6528580000 0.9178350000 0.0048810000 H 3.2079730000 1.8582750000 0.0073590000 C 1.2486990000 0.9905170000 0.0045760000 O 0.6830220000 2.2138800000 -0.0193970000 H -0.2757670000 2.1305510000 0.1163300000 13 Scanning combination 3/37: [379.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4384304700 I -1.6085530000 -0.1327980000 -0.0001740000 C 0.5225480000 -0.2164130000 -0.0063510000 C 1.1723530000 -1.4536090000 -0.0015710000 H 0.5873450000 -2.3751320000 -0.0038510000 C 2.5677770000 -1.5047910000 -0.0006040000 H 3.0744200000 -2.4723440000 -0.0020740000 C 3.3026680000 -0.3136700000 0.0022450000 H 4.3950190000 -0.3438100000 0.0029610000 C 2.6521830000 0.9176810000 0.0083950000 H 3.2068600000 1.8583760000 0.0122280000 C 1.2484710000 0.9898040000 0.0086790000 O 0.6805070000 2.2133640000 -0.0372600000 H -0.2503740000 2.1503070000 0.2332700000 13 Scanning combination 4/37: [389.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4372449110 I -1.6083930000 -0.1329470000 -0.0005700000 C 0.5215960000 -0.2169180000 -0.0075850000 C 1.1715210000 -1.4539450000 -0.0005800000 H 0.5867950000 -2.3756420000 -0.0030420000 C 2.5672940000 -1.5046630000 -0.0001460000 H 3.0738730000 -2.4723200000 -0.0020340000 C 3.3027050000 -0.3142950000 0.0022120000 H 4.3950340000 -0.3447490000 0.0020200000 C 2.6513080000 0.9171710000 0.0102160000 H 3.2054590000 1.8581860000 0.0139180000 C 1.2482680000 0.9886910000 0.0119150000 O 0.6767700000 2.2126900000 -0.0531260000 H -0.2066560000 2.1829430000 0.3481500000 13 Scanning combination 5/37: [399.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4357679220 I -1.6082200000 -0.1330850000 -0.0010250000 C 0.5203320000 -0.2175400000 -0.0076430000 C 1.1703600000 -1.4544340000 0.0011420000 H 0.5859590000 -2.3763390000 -0.0011430000 C 2.5665170000 -1.5046440000 0.0007500000 H 3.0729350000 -2.4724800000 -0.0013910000 C 3.3027250000 -0.3152530000 0.0018400000 H 4.3950260000 -0.3462110000 0.0002910000 C 2.6502990000 0.9163700000 0.0104540000 H 3.2038930000 1.8577460000 0.0125640000 C 1.2480460000 0.9872830000 0.0137750000 O 0.6715620000 2.2116980000 -0.0669180000 H -0.1443370000 2.2265300000 0.4574620000 13 Scanning combination 6/37: [409.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4341538270 I -1.6080930000 -0.1331560000 -0.0015940000 C 0.5188190000 -0.2181350000 -0.0063720000 C 1.1689060000 -1.4550350000 0.0039280000 H 0.5847470000 -2.3770940000 0.0026020000 C 2.5653840000 -1.5048840000 0.0023750000 H 3.0714960000 -2.4729830000 0.0005440000 C 3.3027180000 -0.3166240000 0.0007860000 H 4.3949770000 -0.3483100000 -0.0027680000 C 2.6493640000 0.9152020000 0.0084570000 H 3.2025940000 1.8568380000 0.0069420000 C 1.2478960000 0.9856560000 0.0139290000 O 0.6649140000 2.2103650000 -0.0775710000 H -0.0627120000 2.2788340000 0.5591330000 13 Scanning combination 7/37: [419.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4325674210 I -1.6081150000 -0.1330740000 -0.0019800000 C 0.5171650000 -0.2185690000 -0.0049290000 C 1.1671390000 -1.4556980000 0.0064820000 H 0.5830210000 -2.3777780000 0.0064370000 C 2.5638260000 -1.5055630000 0.0044650000 H 3.0693780000 -2.4740590000 0.0035880000 C 3.3026730000 -0.3185810000 0.0000530000 H 4.3948820000 -0.3513150000 -0.0050280000 C 2.6487290000 0.9135150000 0.0050240000 H 3.2020170000 1.8551720000 -0.0013040000 C 1.2479060000 0.9839430000 0.0117580000 O 0.6572950000 2.2086080000 -0.0854820000 H 0.0378140000 2.3377210000 0.6480150000 13 Scanning combination 8/37: [429.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4311656160 I -1.6083380000 -0.1327630000 -0.0020060000 C 0.5154420000 -0.2188010000 -0.0041880000 C 1.1651330000 -1.4563940000 0.0079530000 H 0.5807630000 -2.3783000000 0.0093040000 C 2.5618720000 -1.5067710000 0.0068170000 H 3.0666200000 -2.4757730000 0.0076840000 C 3.3025370000 -0.3211060000 0.0002370000 H 4.3946920000 -0.3551350000 -0.0051280000 C 2.6484820000 0.9113140000 0.0007430000 H 3.2024600000 1.8526190000 -0.0109010000 C 1.2480860000 0.9821530000 0.0070260000 O 0.6490520000 2.2062760000 -0.0907150000 H 0.1556590000 2.4004400000 0.7195200000 13 Scanning combination 9/37: [439.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4300845160 I -1.6088410000 -0.1321260000 -0.0016020000 C 0.5136630000 -0.2187700000 -0.0045530000 C 1.1628160000 -1.4570800000 0.0079080000 H 0.5777530000 -2.3785310000 0.0106770000 C 2.5594370000 -1.5086960000 0.0091660000 H 3.0630530000 -2.4783410000 0.0125350000 C 3.3022160000 -0.3243730000 0.0015600000 H 4.3943160000 -0.3599350000 -0.0024800000 C 2.6487380000 0.9084870000 -0.0038120000 H 3.2042980000 1.8489260000 -0.0205530000 C 1.2485160000 0.9803040000 -0.0000180000 O 0.6410670000 2.2033100000 -0.0932630000 H 0.2882810000 2.4648740000 0.7693260000 13 Scanning combination 10/37: [449.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4294278070 I -1.6096440000 -0.1311100000 -0.0008480000 C 0.5118730000 -0.2184670000 -0.0058900000 C 1.1600970000 -1.4577110000 0.0064910000 H 0.5737790000 -2.3783490000 0.0107240000 C 2.5564710000 -1.5114500000 0.0112480000 H 3.0585740000 -2.4818890000 0.0176540000 C 3.3015870000 -0.3285020000 0.0037320000 H 4.3936320000 -0.3658660000 0.0023710000 C 2.6495310000 0.9050100000 -0.0081640000 H 3.2077860000 1.8439570000 -0.0292440000 C 1.2492520000 0.9785040000 -0.0084290000 O 0.6341470000 2.1996870000 -0.0930440000 H 0.4313170000 2.5292000000 0.7938470000 13 Scanning combination 11/37: [459.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4292516520 I -1.6106770000 -0.1297680000 0.0001040000 C 0.5101130000 -0.2180220000 -0.0076400000 C 1.1571710000 -1.4582500000 0.0041390000 H 0.5691510000 -2.3777990000 0.0097160000 C 2.5532280000 -1.5148510000 0.0127410000 H 3.0535680000 -2.4861590000 0.0222080000 C 3.3006300000 -0.3332050000 0.0062490000 H 4.3926130000 -0.3723550000 0.0084310000 C 2.6506670000 0.9011510000 -0.0117960000 H 3.2126760000 1.8380330000 -0.0359250000 C 1.2501710000 0.9768030000 -0.0168860000 O 0.6284580000 2.1953010000 -0.0901830000 H 0.5783320000 2.5917980000 0.7906860000 13 Scanning combination 12/37: [469.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4295448530 I -1.6117880000 -0.1282460000 0.0010440000 C 0.5085220000 -0.2175430000 -0.0092170000 C 1.1542680000 -1.4586390000 0.0015300000 H 0.5642380000 -2.3769050000 0.0082490000 C 2.5500190000 -1.5185580000 0.0134260000 H 3.0485440000 -2.4907190000 0.0254540000 C 3.2993920000 -0.3380640000 0.0084370000 H 4.3913120000 -0.3788360000 0.0141280000 C 2.6519370000 0.8973060000 -0.0142640000 H 3.2185310000 1.8316870000 -0.0399650000 C 1.2511200000 0.9753980000 -0.0237840000 O 0.6236480000 2.1901300000 -0.0849130000 H 0.7213990000 2.6513770000 0.7593120000 13 Scanning combination 13/37: [479.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4302363820 I -1.6128580000 -0.1267100000 0.0017840000 C 0.5071610000 -0.2171520000 -0.0100260000 C 1.1516810000 -1.4588370000 -0.0006890000 H 0.5596050000 -2.3758020000 0.0068260000 C 2.5472160000 -1.5221700000 0.0131930000 H 3.0440540000 -2.4950940000 0.0267650000 C 3.2980600000 -0.3426250000 0.0097860000 H 4.3899250000 -0.3846270000 0.0182060000 C 2.6531240000 0.8938350000 -0.0153600000 H 3.2246760000 1.8255570000 -0.0410150000 C 1.2519620000 0.9743520000 -0.0280780000 O 0.6192880000 2.1842980000 -0.0774570000 H 0.8536740000 2.7067950000 0.7013470000 13 Scanning combination 14/37: [489.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4312081670 I -1.6137740000 -0.1252880000 0.0022560000 C 0.5060530000 -0.2169380000 -0.0100910000 C 1.1495280000 -1.4588710000 -0.0023570000 H 0.5555610000 -2.3746350000 0.0054260000 C 2.5449810000 -1.5253880000 0.0120570000 H 3.0403910000 -2.4989390000 0.0259780000 C 3.2967530000 -0.3465870000 0.0102350000 H 4.3885790000 -0.3893740000 0.0204020000 C 2.6540540000 0.8909500000 -0.0149090000 H 3.2304280000 1.8201510000 -0.0387750000 C 1.2525910000 0.9736830000 -0.0294640000 O 0.6151510000 2.1781540000 -0.0681600000 H 0.9701190000 2.7567200000 0.6198350000 13 Scanning combination 15/37: [499.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4323191510 I -1.6145330000 -0.1240420000 0.0023900000 C 0.5051620000 -0.2169260000 -0.0093170000 C 1.1478500000 -1.4587940000 -0.0032340000 H 0.5522970000 -2.3735540000 0.0042130000 C 2.5433560000 -1.5280560000 0.0102230000 H 3.0376320000 -2.5020970000 0.0232360000 C 3.2956240000 -0.3498370000 0.0096980000 H 4.3874310000 -0.3930100000 0.0203410000 C 2.6546870000 0.8886650000 -0.0131980000 H 3.2352750000 1.8157490000 -0.0337610000 C 1.2530130000 0.9732790000 -0.0279840000 O 0.6114250000 2.1721830000 -0.0570760000 H 1.0680570000 2.7996940000 0.5187770000 13 Scanning combination 16/37: [509.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4334141330 I -1.6151400000 -0.1230080000 0.0021690000 C 0.5044440000 -0.2170750000 -0.0077740000 C 1.1466000000 -1.4586750000 -0.0032670000 H 0.5498300000 -2.3726720000 0.0032100000 C 2.5422510000 -1.5301310000 0.0079470000 H 3.0356730000 -2.5045410000 0.0189170000 C 3.2947470000 -0.3523670000 0.0082080000 H 4.3865530000 -0.3956570000 0.0179030000 C 2.6550560000 0.8869190000 -0.0105940000 H 3.2389630000 1.8124220000 -0.0267740000 C 1.2532620000 0.9730240000 -0.0238460000 O 0.6084150000 2.1669210000 -0.0443280000 H 1.1459150000 2.8343500000 0.4023460000 13 Scanning combination 17/37: [519.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4343386420 I -1.6155890000 -0.1222250000 0.0016410000 C 0.5038940000 -0.2172970000 -0.0055840000 C 1.1457320000 -1.4585670000 -0.0026030000 H 0.5481250000 -2.3720470000 0.0022110000 C 2.5415490000 -1.5316070000 0.0054030000 H 3.0343800000 -2.5062750000 0.0133320000 C 3.2941380000 -0.3541750000 0.0059460000 H 4.3859570000 -0.3974440000 0.0133430000 C 2.6552300000 0.8856690000 -0.0073660000 H 3.2414630000 1.8101360000 -0.0184460000 C 1.2533800000 0.9728500000 -0.0173950000 O 0.6062880000 2.1628220000 -0.0302940000 H 1.2024500000 2.8597330000 0.2745220000 13 Scanning combination 18/37: [529.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4349570190 I -1.6158700000 -0.1217350000 0.0008810000 C 0.5035480000 -0.2174900000 -0.0029170000 C 1.1452280000 -1.4584990000 -0.0014260000 H 0.5471400000 -2.3716830000 0.0011440000 C 2.5411770000 -1.5324790000 0.0027350000 H 3.0336670000 -2.5072990000 0.0068940000 C 3.2937940000 -0.3552540000 0.0031160000 H 4.3856270000 -0.3984640000 0.0071240000 C 2.6552950000 0.8849170000 -0.0037840000 H 3.2428740000 1.8088230000 -0.0093860000 C 1.2534270000 0.9727410000 -0.0091840000 O 0.6050360000 2.1602190000 -0.0153700000 H 1.2367160000 2.8752190000 0.1392290000 13 Scanning combination 19/37: [539.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4351747250 I 1.6159660000 -0.1215680000 0.0000020000 C -0.5034290000 -0.2175640000 -0.0000110000 C -1.1450630000 -1.4584750000 -0.0000150000 H -0.5468180000 -2.3715630000 0.0000060000 C -2.5410610000 -1.5327680000 -0.0000220000 H -3.0334380000 -2.5076380000 -0.0000170000 C -3.2936840000 -0.3556120000 0.0000090000 H -4.3855230000 -0.3987980000 -0.0000030000 C -2.6553110000 0.8846670000 0.0000450000 H -3.2433340000 1.8083960000 0.0000020000 C -1.2534390000 0.9727040000 0.0000150000 O -0.6046210000 2.1593200000 0.0000010000 H -1.2481960000 2.8804410000 -0.0002370000 13 Scanning combination 20/37: [549.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4349584290 I 1.6158780000 -0.1217360000 0.0008860000 C -0.5035570000 -0.2174960000 -0.0029390000 C -1.1452430000 -1.4585000000 -0.0014550000 H -0.5471570000 -2.3716830000 0.0011530000 C -2.5411990000 -1.5324700000 0.0026940000 H -3.0336960000 -2.5072860000 0.0068610000 C -3.2938070000 -0.3552480000 0.0031350000 H -4.3856400000 -0.3984490000 0.0071220000 C -2.6552980000 0.8849210000 -0.0036980000 H -3.2428710000 1.8088310000 -0.0093820000 C -1.2534320000 0.9727410000 -0.0091580000 O -0.6050210000 2.1602080000 -0.0153660000 H -1.2367640000 2.8752550000 0.1387610000 13 Scanning combination 21/37: [559.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4343412580 I 1.6156080000 -0.1222290000 0.0016470000 C -0.5039230000 -0.2173180000 -0.0056110000 C -1.1457720000 -1.4585740000 -0.0026330000 H -0.5481720000 -2.3720500000 0.0022170000 C -2.5416100000 -1.5315790000 0.0053620000 H -3.0344660000 -2.5062340000 0.0132990000 C -3.2941710000 -0.3541560000 0.0059700000 H -4.3859900000 -0.3973970000 0.0133590000 C -2.6552380000 0.8856830000 -0.0072870000 H -3.2414430000 1.8101640000 -0.0184310000 C -1.2533940000 0.9728500000 -0.0173800000 O -0.6062450000 2.1628010000 -0.0302900000 H -1.2025290000 2.8598070000 0.2740720000 13 Scanning combination 22/37: [569.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4334175570 I 1.6151670000 -0.1230150000 0.0021770000 C -0.5044930000 -0.2171090000 -0.0078120000 C -1.1466610000 -1.4586870000 -0.0033030000 H -0.5498970000 -2.3726770000 0.0031990000 C -2.5423430000 -1.5300880000 0.0079080000 H -3.0358090000 -2.5044750000 0.0188860000 C -3.2947940000 -0.3523370000 0.0082440000 H -4.3866000000 -0.3955900000 0.0179590000 C -2.6550670000 0.8869410000 -0.0105250000 H -3.2389310000 1.8124680000 -0.0267330000 C -1.2532830000 0.9730260000 -0.0238490000 O -0.6083460000 2.1668900000 -0.0443270000 H -1.1460270000 2.8344640000 0.4019230000 13 Scanning combination 23/37: [579.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4323228970 I 1.6145660000 -0.1240530000 0.0024030000 C -0.5052340000 -0.2169730000 -0.0093780000 C -1.1479330000 -1.4588160000 -0.0032880000 H -0.5523760000 -2.3735570000 0.0041630000 C -2.5434800000 -1.5279930000 0.0101840000 H -3.0378250000 -2.5019980000 0.0232040000 C -3.2956800000 -0.3497900000 0.0097540000 H -4.3874850000 -0.3929230000 0.0204660000 C -2.6546980000 0.8887010000 -0.0131310000 H -3.2352290000 1.8158170000 -0.0336600000 C -1.2530380000 0.9732860000 -0.0280130000 O -0.6113170000 2.1721400000 -0.0570890000 H -1.0681710000 2.7998490000 0.5183840000 13 Scanning combination 24/37: [589.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4312117290 I 1.6138100000 -0.1253030000 0.0022780000 C -0.5061500000 -0.2169910000 -0.0101830000 C -1.1496240000 -1.4588970000 -0.0024380000 H -0.5556380000 -2.3746270000 0.0052980000 C -2.5451310000 -1.5253020000 0.0120170000 H -3.0406360000 -2.4988050000 0.0259420000 C -3.2968140000 -0.3465270000 0.0103170000 H -4.3886380000 -0.3892910000 0.0206220000 C -2.6540700000 0.8910020000 -0.0148350000 H -3.2303970000 1.8202300000 -0.0385940000 C -1.2526230000 0.9737100000 -0.0295180000 O -0.6149950000 2.1780810000 -0.0682030000 H -0.9701780000 2.7569220000 0.6194660000 13 Scanning combination 25/37: [599.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4302392400 I 1.6128720000 -0.1267320000 0.0018310000 C -0.5072740000 -0.2172130000 -0.0101980000 C -1.1517790000 -1.4588740000 -0.0008730000 H -0.5596610000 -2.3757880000 0.0064990000 C -2.5473670000 -1.5220630000 0.0131120000 H -3.0443320000 -2.4949230000 0.0266730000 C -3.2980970000 -0.3425310000 0.0099550000 H -4.3899600000 -0.3845230000 0.0186490000 C -2.6531170000 0.8939100000 -0.0151900000 H -3.2246060000 1.8256710000 -0.0406250000 C -1.2519630000 0.9743900000 -0.0281650000 O -0.6190610000 2.1842030000 -0.0776250000 H -0.8536000000 2.7070350000 0.7009230000 13 Scanning combination 26/37: [609.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4295465960 I 1.6118130000 -0.1282690000 0.0010700000 C -0.5086420000 -0.2175980000 -0.0093140000 C -1.1543810000 -1.4586690000 0.0014470000 H -0.5643070000 -2.3768840000 0.0080400000 C -2.5501930000 -1.5184390000 0.0133780000 H -3.0488540000 -2.4905320000 0.0253830000 C -3.2994530000 -0.3379620000 0.0085260000 H -4.3913760000 -0.3787490000 0.0143840000 C -2.6519500000 0.8973870000 -0.0141830000 H -3.2184780000 1.8318060000 -0.0397220000 C -1.2511310000 0.9754390000 -0.0238130000 O -0.6234070000 2.1900090000 -0.0850100000 H -0.7213450000 2.6516150000 0.7590100000 13 Scanning combination 27/37: [619.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4292519510 I 1.6106970000 -0.1297930000 0.0001330000 C -0.5102440000 -0.2180820000 -0.0077400000 C -1.1572850000 -1.4582870000 0.0040490000 H -0.5692080000 -2.3777780000 0.0094690000 C -2.5534050000 -1.5147210000 0.0126830000 H -3.0539050000 -2.4859500000 0.0221110000 C -3.3006890000 -0.3330830000 0.0063470000 H -4.3926790000 -0.3722810000 0.0086960000 C -2.6506790000 0.9012460000 -0.0117000000 H -3.2125980000 1.8381780000 -0.0356510000 C -1.2501650000 0.9768450000 -0.0168970000 O -0.6281920000 2.1951620000 -0.0903140000 H -0.5782180000 2.5920500000 0.7904000000 13 Scanning combination 28/37: [629.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4294265160 I 1.6096680000 -0.1311330000 -0.0008210000 C -0.5120000000 -0.2185370000 -0.0059740000 C -1.1602120000 -1.4577560000 0.0064150000 H -0.5738450000 -2.3783470000 0.0104950000 C -2.5566570000 -1.5113180000 0.0111860000 H -3.0589190000 -2.4816790000 0.0175490000 C -3.3016510000 -0.3283760000 0.0038200000 H -4.3937070000 -0.3657930000 0.0025930000 C -2.6495460000 0.9051120000 -0.0080740000 H -3.2076950000 1.8441190000 -0.0289850000 C -1.2492450000 0.9785370000 -0.0084150000 O -0.6338970000 2.1995420000 -0.0931840000 H -0.4312120000 2.5294500000 0.7936060000 13 Scanning combination 29/37: [639.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4300817450 I 1.6088630000 -0.1321440000 -0.0015750000 C -0.5137780000 -0.2188510000 -0.0046380000 C -1.1629100000 -1.4571310000 0.0078270000 H -0.5778190000 -2.3785540000 0.0104510000 C -2.5596160000 -1.5085700000 0.0091000000 H -3.0633780000 -2.4781440000 0.0124270000 C -3.3022700000 -0.3242560000 0.0016540000 H -4.3943880000 -0.3598760000 -0.0022710000 C -2.6487540000 0.9085930000 -0.0037150000 H -3.2042120000 1.8490880000 -0.0202860000 C -1.2485070000 0.9803400000 0.0000020000 O -0.6408460000 2.2031550000 -0.0934160000 H -0.2881880000 2.4651440000 0.7691060000 13 Scanning combination 30/37: [649.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4311616000 I 1.6083710000 -0.1327730000 -0.0019800000 C -0.5155500000 -0.2188920000 -0.0042760000 C -1.1652190000 -1.4564580000 0.0078810000 H -0.5808250000 -2.3783460000 0.0091060000 C -2.5620480000 -1.5066610000 0.0067520000 H -3.0669350000 -2.4755970000 0.0075850000 C -3.3025890000 -0.3210020000 0.0003300000 H -4.3947650000 -0.3550900000 -0.0049390000 C -2.6485090000 0.9114170000 0.0008350000 H -3.2023830000 1.8527790000 -0.0106450000 C -1.2480790000 0.9821790000 0.0070390000 O -0.6488920000 2.2061280000 -0.0908630000 H -0.1556510000 2.4007040000 0.7193730000 13 Scanning combination 31/37: [659.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4325625680 I 1.6081640000 -0.1330730000 -0.0019720000 C -0.5172620000 -0.2186650000 -0.0049690000 C -1.1672090000 -1.4557700000 0.0064740000 H -0.5830750000 -2.3778430000 0.0063740000 C -2.5639920000 -1.5054770000 0.0044610000 H -3.0696580000 -2.4739220000 0.0036010000 C -3.3027280000 -0.3185070000 0.0000870000 H -4.3949610000 -0.3513110000 -0.0049420000 C -2.6487790000 0.9136030000 0.0050230000 H -3.2019780000 1.8553070000 -0.0012290000 C -1.2479170000 0.9839640000 0.0117050000 O -0.6572070000 2.2084730000 -0.0855170000 H -0.0380450000 2.3379670000 0.6481870000 13 Scanning combination 32/37: [669.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4341485950 I 1.6081270000 -0.1331510000 -0.0015620000 C -0.5188880000 -0.2182290000 -0.0065190000 C -1.1689390000 -1.4551000000 0.0038210000 H -0.5847830000 -2.3771660000 0.0024400000 C -2.5655070000 -1.5048160000 0.0023140000 H -3.0717020000 -2.4728760000 0.0004880000 C -3.3027390000 -0.3165740000 0.0009280000 H -4.3950220000 -0.3483030000 -0.0025230000 C -2.6493930000 0.9152670000 0.0085630000 H -3.2025560000 1.8569390000 0.0071920000 C -1.2478910000 0.9856800000 0.0138440000 O -0.6648790000 2.2102470000 -0.0777140000 H 0.0625260000 2.2790570000 0.5592110000 13 Scanning combination 33/37: [679.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4357628360 I 1.6082430000 -0.1330720000 -0.0010060000 C -0.5203550000 -0.2176060000 -0.0077550000 C -1.1703520000 -1.4544840000 0.0010850000 H -0.5859460000 -2.3763920000 -0.0012010000 C -2.5665740000 -1.5046140000 0.0007060000 H -3.0730360000 -2.4724260000 -0.0014090000 C -3.3027200000 -0.3152470000 0.0019510000 H -4.3950390000 -0.3462260000 0.0004690000 C -2.6503260000 0.9163980000 0.0105160000 H -3.2038880000 1.8577870000 0.0126890000 C -1.2480540000 0.9872830000 0.0136710000 O -0.6715900000 2.2116300000 -0.0670070000 H 0.1440430000 2.2266750000 0.4577700000 13 Scanning combination 34/37: [689.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4372405170 I 1.6083940000 -0.1329320000 -0.0005560000 C -0.5215750000 -0.2169600000 -0.0076810000 C -1.1714760000 -1.4539750000 -0.0006160000 H -0.5867500000 -2.3756830000 -0.0030320000 C -2.5672940000 -1.5046460000 -0.0001870000 H -3.0738770000 -2.4723010000 -0.0020360000 C -3.3026780000 -0.3143120000 0.0023100000 H -4.3950220000 -0.3447730000 0.0021620000 C -2.6513160000 0.9171750000 0.0102640000 H -3.2054480000 1.8581980000 0.0139840000 C -1.2482710000 0.9886820000 0.0118060000 O -0.6768130000 2.2126440000 -0.0531930000 H 0.2063880000 2.1830220000 0.3485800000 13 Scanning combination 35/37: [699.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4384272000 I 1.6085310000 -0.1327900000 -0.0001800000 C -0.5224900000 -0.2164320000 -0.0063560000 C -1.1723090000 -1.4536150000 -0.0015320000 H -0.5873060000 -2.3751570000 -0.0037410000 C -2.5677630000 -1.5047590000 -0.0006250000 H -3.0743950000 -2.4723190000 -0.0020680000 C -3.3026400000 -0.3136670000 0.0022610000 H -4.3950060000 -0.3437930000 0.0029420000 C -2.6521690000 0.9176950000 0.0083920000 H -3.2068220000 1.8584000000 0.0121670000 C -1.2484600000 0.9897780000 0.0086400000 O -0.6804840000 2.2133080000 -0.0372800000 H 0.2502350000 2.1502780000 0.2337890000 13 Scanning combination 36/37: [709.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4391976210 I 1.6086770000 -0.1326710000 0.0000170000 C -0.5230220000 -0.2160140000 -0.0036930000 C -1.1727460000 -1.4533790000 -0.0013160000 H -0.5874740000 -2.3747590000 -0.0027580000 C -2.5679300000 -1.5049940000 -0.0005580000 H -3.0744960000 -2.4725460000 -0.0014350000 C -3.3026320000 -0.3134690000 0.0015140000 H -4.3950060000 -0.3434720000 0.0022340000 C -2.6528370000 0.9178560000 0.0048850000 H -3.2079600000 1.8582850000 0.0073060000 C -1.2486930000 0.9904730000 0.0045730000 O -0.6829390000 2.2138430000 -0.0194320000 H 0.2757530000 2.1304600000 0.1168000000 13 Scanning combination 37/37: [719.9837] Reference = QM mode=2 Geometry = QM constrained opt Energy = -604.4394651240 I 1.6087520000 -0.1326130000 0.0000640000 C -0.5231840000 -0.2158240000 -0.0000170000 C -1.1728190000 -1.4532910000 0.0000760000 H -0.5874040000 -2.3745850000 0.0001860000 C -2.5679050000 -1.5051550000 0.0000320000 H -3.0743840000 -2.4727400000 0.0000810000 C -3.3026230000 -0.3135260000 -0.0000330000 H -4.3950000000 -0.3435570000 -0.0000840000 C -2.6531320000 0.9178200000 -0.0001290000 H -3.2084710000 1.8581250000 -0.0002360000 C -1.2488340000 0.9907210000 -0.0001480000 O -0.6839470000 2.2140960000 -0.0002560000 H 0.2839460000 2.1240200000 0.0000320000