evaluate COO-OCO potential surface P Reinhardt may 2022 read the OCO sheet read the COO sheet please give the first mass and position please give the second mass and position please give the third mass and position 3-atom limit = -187.29985352332801 evalpot, (x,y,z) = 2.2000000000000002 17.677669529663689 135.00000000000006 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 2.9343100931222676E-006 Morse_OO (y) = 3.1365633345964536E-004 analytical part = -187.69775964432915 single extrapolation, in y 4 0.0000000000000000 10 0.50000000000000566 relative coordinates 0.0000000000000000 1.0000000000000000 0.50000000000000566 relative coordinates 0.0000000000000000 0.94999999999999996 0.50000000000000566 beta1, deltaxy = 0.22212532495596279 3.5981974744024869E-003 -2.9433303398236944E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.6777 angle is 135.0000 deg., type = primary potential = -187.700702974669 non-averaged potential -187.70070297466899 -187.70070297466899 -187.70070297466899 ------------------------------------------------ 3 Configuration No 1 E = -187.70070297466899 -187.69775964432915 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.500000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.642349616760232 134.88517895227980 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.0093158622678982E-006 Morse_OO (y) = 3.1376219740837110E-004 analytical part = -187.69775945698402 single extrapolation, in y 4 0.0000000000000000 10 0.48851789522798017 relative coordinates 0.0000000000000000 1.0000000000000000 0.48851789522798017 relative coordinates 0.0000000000000000 0.94999999999999996 0.48851789522798017 beta1, deltaxy = 0.22212911667720128 3.5982536536223741E-003 -2.9664226188076933E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.6423 angle is 134.8852 deg., type = primary potential = -187.700725879603 non-averaged potential -187.70072587960283 -187.70072587960283 -187.70072587960283 ------------------------------------------------ 3 Configuration No 2 E = -187.70072587960283 -187.69775945698402 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.450000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.607100840286002 134.76989770490283 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.0860808801132010E-006 Morse_OO (y) = 3.1386788366741865E-004 analytical part = -187.69775926800025 single extrapolation, in y 4 0.0000000000000000 10 0.47698977049028313 relative coordinates 0.0000000000000000 1.0000000000000000 0.47698977049028313 relative coordinates 0.0000000000000000 0.94999999999999996 0.47698977049028313 beta1, deltaxy = 0.22213295156646357 3.5983105227109236E-003 -2.9896486405646817E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.6071 angle is 134.7699 deg., type = primary potential = -187.700748916641 non-averaged potential -187.70074891664080 -187.70074891664080 -187.70074891664080 ------------------------------------------------ 3 Configuration No 3 E = -187.70074891664080 -187.69775926800025 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.400000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.571923628333924 134.65415442462677 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.1646410791434321E-006 Morse_OO (y) = 3.1397339074450327E-004 analytical part = -187.69775907734311 single extrapolation, in y 4 0.0000000000000000 10 0.46541544246267674 relative coordinates 0.0000000000000000 1.0000000000000000 0.46541544246267674 relative coordinates 0.0000000000000000 0.94999999999999996 0.46541544246267674 beta1, deltaxy = 0.22213682766139506 3.5983680504096394E-003 -3.0130084824001781E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.5719 angle is 134.6542 deg., type = primary potential = -187.700772085826 non-averaged potential -187.70077208582552 -187.70077208582552 -187.70077208582552 ------------------------------------------------ 3 Configuration No 4 E = -187.70077208582552 -187.69775907734311 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.350000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.536818411559150 134.53794727856925 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.2450329471015623E-006 Morse_OO (y) = 3.1407871713788914E-004 analytical part = -187.69775888497719 single extrapolation, in y 4 0.0000000000000000 10 0.45379472785692487 relative coordinates 0.0000000000000000 1.0000000000000000 0.45379472785692487 relative coordinates 0.0000000000000000 0.94999999999999996 0.45379472785692487 beta1, deltaxy = 0.22214074294585490 3.5984262046017401E-003 -3.0365022090445871E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.5368 angle is 134.5379 deg., type = primary potential = -187.700795387186 non-averaged potential -187.70079538718625 -187.70079538718625 -187.70079538718625 ------------------------------------------------ 3 Configuration No 5 E = -187.70079538718625 -187.69775888497719 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.300000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.501785623187139 134.42127443439216 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.3272935295424370E-006 Morse_OO (y) = 3.1418386133655443E-004 analytical part = -187.69775869086658 single extrapolation, in y 4 0.0000000000000000 10 0.44212744343921601 relative coordinates 0.0000000000000000 1.0000000000000000 0.44212744343921601 relative coordinates 0.0000000000000000 0.94999999999999996 0.44212744343921601 beta1, deltaxy = 0.22214469534899015 3.5984849522973927E-003 -3.0601298724363783E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.5018 angle is 134.4213 deg., type = primary potential = -187.700818820739 non-averaged potential -187.70081882073902 -187.70081882073902 -187.70081882073902 ------------------------------------------------ 3 Configuration No 6 E = -187.70081882073902 -187.69775869086658 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.250000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.466825699021559 134.30413406049115 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.4114604318790618E-006 Morse_OO (y) = 3.1428882181999625E-004 analytical part = -187.69775849497489 single extrapolation, in y 4 0.0000000000000000 10 0.43041340604911510 relative coordinates 0.0000000000000000 1.0000000000000000 0.43041340604911510 relative coordinates 0.0000000000000000 0.94999999999999996 0.43041340604911510 beta1, deltaxy = 0.22214868274425989 3.5985442596181139E-003 -3.0838915115044734E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.4668 angle is 134.3041 deg., type = primary potential = -187.700842386486 non-averaged potential -187.70084238648639 -187.70084238648639 -187.70084238648639 ------------------------------------------------ 3 Configuration No 7 E = -187.70084238648639 -187.69775849497489 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.200000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.431939077452054 134.18652432618720 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.4975718219092309E-006 Morse_OO (y) = 3.1439359705836927E-004 analytical part = -187.69775829726501 single extrapolation, in y 4 0.0000000000000000 10 0.41865243261871965 relative coordinates 0.0000000000000000 1.0000000000000000 0.41865243261871965 relative coordinates 0.0000000000000000 0.94999999999999996 0.41865243261871965 beta1, deltaxy = 0.22215270294849979 3.5986040917818374E-003 -3.1077871519477546E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.4319 angle is 134.1865 deg., type = primary potential = -187.700866084417 non-averaged potential -187.70086608441696 -187.70086608441696 -187.70086608441696 ------------------------------------------------ 3 Configuration No 8 E = -187.70086608441696 -187.69775829726501 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.150000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.397126199461795 134.06844340192256 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.5856664306467569E-006 Morse_OO (y) = 3.1449818551226427E-004 analytical part = -187.69775809769939 single extrapolation, in y 4 0.0000000000000000 10 0.40684434019225646 relative coordinates 0.0000000000000000 1.0000000000000000 0.40684434019225646 relative coordinates 0.0000000000000000 0.94999999999999996 0.40684434019225646 beta1, deltaxy = 0.22215675372094520 3.5986644130873158E-003 -3.1318168060136646E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.3971 angle is 134.0684 deg., type = primary potential = -187.700889914505 non-averaged potential -187.70088991450541 -187.70088991450541 -187.70088991450541 ------------------------------------------------ 3 Configuration No 9 E = -187.70088991450541 -187.69775809769939 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.100000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.362387508634864 133.94988945946133 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.6757835544435084E-006 Morse_OO (y) = 3.1460258563276465E-004 analytical part = -187.69775789623998 single extrapolation, in y 4 0.0000000000000000 10 0.39498894594613321 relative coordinates 0.0000000000000000 1.0000000000000000 0.39498894594613321 relative coordinates 0.0000000000000000 0.94999999999999996 0.39498894594613321 beta1, deltaxy = 0.22216083276224066 3.5987251868982995E-003 -3.1559804722752307E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.3624 angle is 133.9499 deg., type = primary potential = -187.700913876712 non-averaged potential -187.70091387671226 -187.70091387671226 -187.70091387671226 ------------------------------------------------ 3 Configuration No 10 E = -187.70091387671226 -187.69775789623998 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.050000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.327723451163457 133.83086067209260 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.7679630557262267E-006 Morse_OO (y) = 3.1470679586144808E-004 analytical part = -187.69775769284800 single extrapolation, in y 4 0.0000000000000000 10 0.38308606720925981 relative coordinates 0.0000000000000000 1.0000000000000000 0.38308606720925981 relative coordinates 0.0000000000000000 0.94999999999999996 0.38308606720925981 beta1, deltaxy = 0.22216493771345272 3.5987863756277716E-003 -3.1802781354061463E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.3277 angle is 133.8309 deg., type = primary potential = -187.700937970983 non-averaged potential -187.70093797098340 -187.70093797098340 -187.70093797098340 ------------------------------------------------ 3 Configuration No 11 E = -187.70093797098340 -187.69775769284800 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -12.000000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.293134475854863 133.71135521483743 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.8622453642238630E-006 Morse_OO (y) = 3.1481081463027822E-004 analytical part = -187.69775748748424 single extrapolation, in y 4 0.0000000000000000 10 0.37113552148374251 relative coordinates 0.0000000000000000 1.0000000000000000 0.37113552148374251 relative coordinates 0.0000000000000000 0.94999999999999996 0.37113552148374251 beta1, deltaxy = 0.22216906615505835 3.5988479407217944E-003 -3.2047097659546218E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.2931 angle is 133.7114 deg., type = primary potential = -187.700962197250 non-averaged potential -187.70096219725019 -187.70096219725019 -187.70096219725019 ------------------------------------------------ 3 Configuration No 12 E = -187.70096219725019 -187.69775748748424 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.950000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.258621034138272 133.59137126466160 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 3.9586714772300106E-006 Morse_OO (y) = 3.1491464036152445E-004 analytical part = -187.69775728010890 single extrapolation, in y 4 0.0000000000000000 10 0.35913712646616036 relative coordinates 0.0000000000000000 1.0000000000000000 0.35913712646616036 relative coordinates 0.0000000000000000 0.94999999999999996 0.35913712646616036 beta1, deltaxy = 0.22217321560593004 3.5989098426432997E-003 -3.2292753201154717E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.2586 angle is 133.5914 deg., type = primary potential = -187.700986555429 non-averaged potential -187.70098655542901 -187.70098655542901 -187.70098655542901 ------------------------------------------------ 3 Configuration No 13 E = -187.70098655542901 -187.69775728010890 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.900000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.224183580071365 133.47090700068890 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.0572829598320885E-006 Morse_OO (y) = 3.1501827146793236E-004 analytical part = -187.69775707068160 single extrapolation, in y 4 0.0000000000000000 10 0.34709070006888965 relative coordinates 0.0000000000000000 1.0000000000000000 0.34709070006888965 relative coordinates 0.0000000000000000 0.94999999999999996 0.34709070006888965 beta1, deltaxy = 0.22217738352229130 3.5989720408554082E-003 -3.2539747395011424E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.2242 angle is 133.4709 deg., type = primary potential = -187.701011045421 non-averaged potential -187.70101104542110 -187.70101104542110 -187.70101104542110 ------------------------------------------------ 3 Configuration No 14 E = -187.70101104542110 -187.69775707068160 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.850000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.189822570346678 133.34996060442205 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.1581219450392425E-006 Morse_OO (y) = 3.1512170635239532E-004 analytical part = -187.69775685916139 single extrapolation, in y 4 0.0000000000000000 10 0.33499606044220515 relative coordinates 0.0000000000000000 1.0000000000000000 0.33499606044220515 relative coordinates 0.0000000000000000 0.94999999999999996 0.33499606044220515 beta1, deltaxy = 0.22218156729671912 3.5990344938054974E-003 -3.2788079509098785E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.1898 angle is 133.3500 deg., type = primary potential = -187.701035667112 non-averaged potential -187.70103566711231 -187.70103566711231 -187.70103566711231 ------------------------------------------------ 3 Configuration No 15 E = -187.70103566711231 -187.69775685916139 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.800000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.155538464297763 133.22853025996585 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.2612311332412216E-006 Morse_OO (y) = 3.1522494340823756E-004 analytical part = -187.69775664550684 single extrapolation, in y 4 0.0000000000000000 10 0.32285302599658505 relative coordinates 0.0000000000000000 1.0000000000000000 0.32285302599658505 relative coordinates 0.0000000000000000 0.94999999999999996 0.32285302599658505 beta1, deltaxy = 0.22218576425703859 3.5990971589075493E-003 -3.3037748660947100E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.1555 angle is 133.2285 deg., type = primary potential = -187.701060420373 non-averaged potential -187.70106042037293 -187.70106042037293 -187.70106042037293 ------------------------------------------------ 3 Configuration No 16 E = -187.70106042037293 -187.69775664550684 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.750000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.121331723905122 133.10661415425380 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.3666537912073891E-006 Morse_OO (y) = 3.1532798101880396E-004 analytical part = -187.69775642967591 single extrapolation, in y 4 0.0000000000000000 10 0.31066141542538050 relative coordinates 0.0000000000000000 1.0000000000000000 0.31066141542538050 relative coordinates 0.0000000000000000 0.94999999999999996 0.31066141542538050 beta1, deltaxy = 0.22218997166527368 3.5991599925253859E-003 -3.3288753815294281E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.1213 angle is 133.1066 deg., type = primary potential = -187.701085305057 non-averaged potential -187.70108530505743 -187.70108530505743 -187.70108530505743 ------------------------------------------------ 3 Configuration No 17 E = -187.70108530505743 -187.69775642967591 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.700000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.087202813801913 132.98421047727967 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.4744337511123759E-006 Morse_OO (y) = 3.1543081755788349E-004 analytical part = -187.69775621162594 single extrapolation, in y 4 0.0000000000000000 10 0.29842104772796746 relative coordinates 0.0000000000000000 1.0000000000000000 0.29842104772796746 relative coordinates 0.0000000000000000 0.94999999999999996 0.29842104772796746 beta1, deltaxy = 0.22219418671660385 3.5992229499560158E-003 -3.3541093781727619E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.0872 angle is 132.9842 deg., type = primary potential = -187.701110321004 non-averaged potential -187.70111032100411 -187.70111032100411 -187.70111032100411 ------------------------------------------------ 3 Configuration No 18 E = -187.70111032100411 -187.69775621162594 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.650000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.053152201279389 132.86131742233377 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.5846154092420985E-006 Morse_OO (y) = 3.1553345138924510E-004 analytical part = -187.69775599131381 single extrapolation, in y 4 0.0000000000000000 10 0.28613174223337695 relative coordinates 0.0000000000000000 1.0000000000000000 0.28613174223337695 relative coordinates 0.0000000000000000 0.94999999999999996 0.28613174223337695 beta1, deltaxy = 0.22219840653822998 3.5992859854115100E-003 -3.3794767212331060E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.0532 angle is 132.8613 deg., type = primary potential = -187.701135468035 non-averaged potential -187.70113546803503 -187.70113546803503 -187.70113546803503 ------------------------------------------------ 3 Configuration No 19 E = -187.70113546803503 -187.69775599131381 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.600000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 17.019180356292132 132.73793318624226 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.6972437233672193E-006 Morse_OO (y) = 3.1563588086689661E-004 analytical part = -187.69775576869580 single extrapolation, in y 4 0.0000000000000000 10 0.27379331862422590 relative coordinates 0.0000000000000000 1.0000000000000000 0.27379331862422590 relative coordinates 0.0000000000000000 0.94999999999999996 0.27379331862422590 beta1, deltaxy = 0.22220262818831218 3.5993490520020432E-003 -3.4049772599299383E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 17.0192 angle is 132.7379 deg., type = primary potential = -187.701160745956 non-averaged potential -187.70116074595572 -187.70116074595572 -187.70116074595572 ------------------------------------------------ 3 Configuration No 20 E = -187.70116074595572 -187.69775576869580 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.550000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.985287751463030 132.61405596961103 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.8123642111019579E-006 Morse_OO (y) = 3.1573810433487194E-004 analytical part = -187.69775554372765 single extrapolation, in y 4 0.0000000000000000 10 0.26140559696110299 relative coordinates 0.0000000000000000 1.0000000000000000 0.26140559696110299 relative coordinates 0.0000000000000000 0.94999999999999996 0.26140559696110299 beta1, deltaxy = 0.22220684865483190 3.5994121017177139E-003 -3.4306108272554982E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.9853 angle is 132.6141 deg., type = primary potential = -187.701186154555 non-averaged potential -187.70118615455490 -187.70118615455490 -187.70118615455490 ------------------------------------------------ 3 Configuration No 21 E = -187.70118615455490 -187.69775554372765 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.500000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.951474862087959 132.48968397707495 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 4.9300229468474237E-006 Morse_OO (y) = 3.1584012012732509E-004 analytical part = -187.69775531636452 single extrapolation, in y 4 0.0000000000000000 10 0.24896839770749465 relative coordinates 0.0000000000000000 1.0000000000000000 0.24896839770749465 relative coordinates 0.0000000000000000 0.94999999999999996 0.24896839770749465 beta1, deltaxy = 0.22221106485448830 3.5994750854109192E-003 -3.4563772397341683E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.9515 angle is 132.4897 deg., type = primary potential = -187.701211693604 non-averaged potential -187.70121169360425 -187.70121169360425 -187.70121169360425 ------------------------------------------------ 3 Configuration No 22 E = -187.70121169360425 -187.69775531636452 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.450000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.917742166140258 132.36481541754858 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.0502665583597787E-006 Morse_OO (y) = 3.1594192656843046E-004 analytical part = -187.69775508656113 single extrapolation, in y 4 0.0000000000000000 10 0.23648154175485842 relative coordinates 0.0000000000000000 1.0000000000000000 0.23648154175485842 relative coordinates 0.0000000000000000 0.94999999999999996 0.23648154175485842 beta1, deltaxy = 0.22221527363156379 3.5995379527782312E-003 -3.4822762971811016E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.9177 angle is 132.3648 deg., type = primary potential = -187.701237362858 non-averaged potential -187.70123736285831 -187.70123736285831 -187.70123736285831 ------------------------------------------------ 3 Configuration No 23 E = -187.70123736285831 -187.69775508656113 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.400000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.884090144274875 132.23944850448487 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.1731422233734272E-006 Morse_OO (y) = 3.1604352197234003E-004 analytical part = -187.69775485427152 single extrapolation, in y 4 0.0000000000000000 10 0.22394485044848694 relative coordinates 0.0000000000000000 1.0000000000000000 0.22394485044848694 relative coordinates 0.0000000000000000 0.94999999999999996 0.22394485044848694 beta1, deltaxy = 0.22221947175677179 3.5996006523419943E-003 -3.5083077824598977E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.8841 angle is 132.2394 deg., type = primary potential = -187.701263162054 non-averaged potential -187.70126316205398 -187.70126316205398 -187.70126316205398 ------------------------------------------------ 3 Configuration No 24 E = -187.70126316205398 -187.69775485427152 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.350000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.850519279832298 132.11358145613536 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.2986976654872016E-006 Morse_OO (y) = 3.1614490464325188E-004 analytical part = -187.69775461944928 single extrapolation, in y 4 0.0000000000000000 10 0.21135814561353641 relative coordinates 0.0000000000000000 1.0000000000000000 0.21135814561353641 relative coordinates 0.0000000000000000 0.94999999999999996 0.21135814561353641 beta1, deltaxy = 0.22222365592610493 3.5996631314319238E-003 -3.5344714612388505E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.8505 angle is 132.1136 deg., type = primary potential = -187.701289090911 non-averaged potential -187.70128909091054 -187.70128909091054 -187.70128909091054 ------------------------------------------------ 3 Configuration No 25 E = -187.70128909091054 -187.69775461944928 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.300000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.817030058842139 131.98721249581661 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.4269811494658114E-006 Morse_OO (y) = 3.1624607287523065E-004 analytical part = -187.69775438204741 single extrapolation, in y 4 0.0000000000000000 10 0.19872124958166068 relative coordinates 0.0000000000000000 1.0000000000000000 0.19872124958166068 relative coordinates 0.0000000000000000 0.94999999999999996 0.19872124958166068 beta1, deltaxy = 0.22222782275966929 3.5997253361664816E-003 -3.5607670817462667E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.8170 angle is 131.9872 deg., type = primary potential = -187.701315149129 non-averaged potential -187.70131514912916 -187.70131514912916 -187.70131514912916 ------------------------------------------------ 3 Configuration No 26 E = -187.70131514912916 -187.69775438204741 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.250000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.783622970026464 131.86033985217972 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.5580414758859623E-006 Morse_OO (y) = 3.1634702495230614E-004 analytical part = -187.69775414201848 single extrapolation, in y 4 0.0000000000000000 10 0.18603398521797204 relative coordinates 0.0000000000000000 1.0000000000000000 0.18603398521797204 relative coordinates 0.0000000000000000 0.94999999999999996 0.18603398521797204 beta1, deltaxy = 0.22223196880050439 3.5997872114340301E-003 -3.5871943745248306E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.7836 angle is 131.8603 deg., type = primary potential = -187.701341336393 non-averaged potential -187.70134133639300 -187.70134133639300 -187.70134133639300 ------------------------------------------------ 3 Configuration No 27 E = -187.70134133639300 -187.69775414201848 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.200000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.750298504802831 131.73296175948511 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.6919279761669937E-006 Morse_OO (y) = 3.1644775914835087E-004 analytical part = -187.69775389931439 single extrapolation, in y 4 0.0000000000000000 10 0.17329617594851071 relative coordinates 0.0000000000000000 1.0000000000000000 0.17329617594851071 relative coordinates 0.0000000000000000 0.94999999999999996 0.17329617594851071 beta1, deltaxy = 0.22223609051340365 3.5998487008739866E-003 -3.6137530521847218E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.7503 angle is 131.7330 deg., type = primary potential = -187.701367652367 non-averaged potential -187.70136765236657 -187.70136765236657 -187.70136765236657 ------------------------------------------------ 3 Configuration No 28 E = -187.70136765236657 -187.69775389931439 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.150000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.717057157286984 131.60507645788175 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.8286905056396161E-006 Morse_OO (y) = 3.1654827372712559E-004 analytical part = -187.69775365388665 single extrapolation, in y 4 0.0000000000000000 10 0.16050764578817506 relative coordinates 0.0000000000000000 1.0000000000000000 0.16050764578817506 relative coordinates 0.0000000000000000 0.94999999999999996 0.16050764578817506 beta1, deltaxy = 0.22224018428370002 3.5999097468574215E-003 -3.6404428091564682E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.7171 angle is 131.6051 deg., type = primary potential = -187.701394096696 non-averaged potential -187.70139409669579 -187.70139409669579 -187.70139409669579 ------------------------------------------------ 3 Configuration No 29 E = -187.70139409669579 -187.69775365388665 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.100000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.683899424295269 131.47668219369069 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 5.9683794376348658E-006 Morse_OO (y) = 3.1664856694221474E-004 analytical part = -187.69775340568623 single extrapolation, in y 4 0.0000000000000000 10 0.14766821936906921 relative coordinates 0.0000000000000000 1.0000000000000000 0.14766821936906921 relative coordinates 0.0000000000000000 0.94999999999999996 0.14766821936906921 beta1, deltaxy = 0.22224424641606894 3.5999702904679354E-003 -3.6672633214422257E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.6839 angle is 131.4767 deg., type = primary potential = -187.701420669008 non-averaged potential -187.70142066900766 -187.70142066900766 -187.70142066900766 ------------------------------------------------ 3 Configuration No 30 E = -187.70142066900766 -187.69775340568623 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.050000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.650825805346713 131.34777721969371 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 6.1110456556915674E-006 Morse_OO (y) = 3.1674863703701829E-004 analytical part = -187.69775315466359 single extrapolation, in y 4 0.0000000000000000 10 0.13477772196937110 relative coordinates 0.0000000000000000 1.0000000000000000 0.13477772196937110 relative coordinates 0.0000000000000000 0.94999999999999996 0.13477772196937110 beta1, deltaxy = 0.22224827313330192 3.6000302714820631E-003 -3.6942142463667498E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.6508 angle is 131.3478 deg., type = primary potential = -187.701447368910 non-averaged potential -187.70144736890995 -187.70144736890995 -187.70144736890995 ------------------------------------------------ 3 Configuration No 31 E = -187.70144736890995 -187.69775315466359 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -11.000000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.617836802664780 131.21835979542527 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 6.2567405458651490E-006 Morse_OO (y) = 3.1684848224466190E-004 analytical part = -187.69775290076868 single extrapolation, in y 4 0.0000000000000000 10 0.12183597954252719 relative coordinates 0.0000000000000000 1.0000000000000000 0.12183597954252719 relative coordinates 0.0000000000000000 0.94999999999999996 0.12183597954252719 beta1, deltaxy = 0.22225226057506942 3.6000896283495121E-003 -3.7212952223276557E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.6178 angle is 131.2184 deg., type = primary potential = -187.701474195991 non-averaged potential -187.70147419599101 -187.70147419599101 -187.70147419599101 ------------------------------------------------ 3 Configuration No 32 E = -187.70147419599101 -187.69775290076868 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.950000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.584932921178790 131.08842818747124 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 6.4055159885670995E-006 Morse_OO (y) = 3.1694810078807434E-004 analytical part = -187.69775264395093 single extrapolation, in y 4 0.0000000000000000 10 0.10884281874712372 relative coordinates 0.0000000000000000 1.0000000000000000 0.10884281874712372 relative coordinates 0.0000000000000000 0.94999999999999996 0.10884281874712372 beta1, deltaxy = 0.22225620479669478 3.6001482981735666E-003 -3.7485058685444513E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.5849 angle is 131.0884 deg., type = primary potential = -187.701501149819 non-averaged potential -187.70150114981948 -187.70150114981948 -187.70150114981948 ------------------------------------------------ 3 Configuration No 33 E = -187.70150114981948 -187.69775264395093 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.900000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.552114668524986 130.95798066977017 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 6.5574243494755821E-006 Morse_OO (y) = 3.1704749087992795E-004 analytical part = -187.69775238415940 single extrapolation, in y 4 0.0000000000000000 10 9.5798066977016566E-002 relative coordinates 0.0000000000000000 1.0000000000000000 9.5798066977016566E-002 relative coordinates 0.0000000000000000 0.94999999999999996 9.5798066977016566E-002 beta1, deltaxy = 0.22226010176789082 3.6002062166909099E-003 -3.7758457848076936E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.5521 angle is 130.9580 deg., type = primary potential = -187.701528229944 non-averaged potential -187.70152822994422 -187.70152822994422 -187.70152822994422 ------------------------------------------------ 3 Configuration No 34 E = -187.70152822994422 -187.69775238415940 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.850000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.519382555047269 130.82701552392044 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 6.7125184699452054E-006 Morse_OO (y) = 3.1714665072249642E-004 analytical part = -187.69775212134263 single extrapolation, in y 4 0.0000000000000000 10 8.2701552392043715E-002 relative coordinates 0.0000000000000000 1.0000000000000000 8.2701552392043715E-002 relative coordinates 0.0000000000000000 0.94999999999999996 8.2701552392043715E-002 beta1, deltaxy = 0.22226394737149599 3.6002633182514177E-003 -3.8033145512273102E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.5194 angle is 130.8270 deg., type = primary potential = -187.701555435894 non-averaged potential -187.70155543589385 -187.70155543589385 -187.70155543589385 ------------------------------------------------ 3 Configuration No 35 E = -187.70155543589385 -187.69775212134263 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.800000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.486737093797547 130.69553103949198 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 6.8708516566785264E-006 Morse_OO (y) = 3.1724557850779187E-004 analytical part = -187.69775185544864 single extrapolation, in y 4 0.0000000000000000 10 6.9553103949198197E-002 relative coordinates 0.0000000000000000 1.0000000000000000 6.9553103949198197E-002 relative coordinates 0.0000000000000000 0.94999999999999996 6.9553103949198197E-002 beta1, deltaxy = 0.22226773740220754 3.6003195357979245E-003 -3.8309117279803377E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.4867 angle is 130.6955 deg., type = primary potential = -187.701582767177 non-averaged potential -187.70158276717663 -187.70158276717663 -187.70158276717663 ------------------------------------------------ 3 Configuration No 36 E = -187.70158276717663 -187.69775185544864 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.750000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.454178800535747 130.56352551434264 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 7.0324776706986968E-006 Morse_OO (y) = 3.1734427241750858E-004 analytical part = -187.69775158642511 single extrapolation, in y 4 0.0000000000000000 10 5.6352551434264340E-002 relative coordinates 0.0000000000000000 1.0000000000000000 5.6352551434264340E-002 relative coordinates 0.0000000000000000 0.94999999999999996 5.6352551434264340E-002 beta1, deltaxy = 0.22227146756530339 3.6003748008457959E-003 -3.8586368550582620E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.4542 angle is 130.5635 deg., type = primary potential = -187.701610223280 non-averaged potential -187.70161022328017 -187.70161022328017 -187.70161022328017 ------------------------------------------------ 3 Configuration No 37 E = -187.70161022328017 -187.69775158642511 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.700000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.421708193729422 130.43099725493926 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 7.1974507165513495E-006 Morse_OO (y) = 3.1744273062294076E-004 analytical part = -187.69775131421920 single extrapolation, in y 4 0.0000000000000000 10 4.3099725493925690E-002 relative coordinates 0.0000000000000000 1.0000000000000000 4.3099725493925690E-002 relative coordinates 0.0000000000000000 0.94999999999999996 4.3099725493925690E-002 beta1, deltaxy = 0.22227513347534120 3.6004290434621389E-003 -3.8864894520143937E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.4217 angle is 130.4310 deg., type = primary potential = -187.701637803671 non-averaged potential -187.70163780367122 -187.70163780367122 -187.70163780367122 ------------------------------------------------ 3 Configuration No 38 E = -187.70163780367122 -187.69775131421920 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.650000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.389325794552992 130.29794457668376 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 7.3658254289442073E-006 Morse_OO (y) = 3.1754095128501208E-004 analytical part = -187.69775103877771 single extrapolation, in y 4 0.0000000000000000 10 2.9794457668376139E-002 relative coordinates 0.0000000000000000 1.0000000000000000 2.9794457668376139E-002 relative coordinates 0.0000000000000000 0.94999999999999996 2.9794457668376139E-002 beta1, deltaxy = 0.22227873065486439 3.6004821922451247E-003 -3.9144690177105833E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.3893 angle is 130.2979 deg., type = primary potential = -187.701665507795 non-averaged potential -187.70166550779541 -187.70166550779541 -187.70166550779541 ------------------------------------------------ 3 Configuration No 39 E = -187.70166550779541 -187.69775103877771 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.600000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.357032126886590 130.16436580424411 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 7.5376568609163368E-006 Morse_OO (y) = 3.1763893255416857E-004 analytical part = -187.69775076004703 single extrapolation, in y 4 0.0000000000000000 10 1.6436580424411318E-002 relative coordinates 0.0000000000000000 1.0000000000000000 1.6436580424411318E-002 relative coordinates 0.0000000000000000 0.94999999999999996 1.6436580424411318E-002 beta1, deltaxy = 0.22228225453309627 3.6005341743031161E-003 -3.9425750300638189E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.3570 angle is 130.1644 deg., type = primary potential = -187.701693335077 non-averaged potential -187.70169333507710 -187.70169333507710 -187.70169333507710 ------------------------------------------------ 3 Configuration No 40 E = -187.70169333507710 -187.69775076004703 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.550000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.324827717314509 130.03025927188955 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 7.7130004696357003E-006 Morse_OO (y) = 3.1773667257052184E-004 analytical part = -187.69775047797310 single extrapolation, in y 4 0.0000000000000000 10 3.0259271889548243E-003 relative coordinates 0.0000000000000000 1.0000000000000000 3.0259271889548243E-003 relative coordinates 0.0000000000000000 0.94999999999999996 3.0259271889548243E-003 beta1, deltaxy = 0.22228570044460963 3.6005849152334068E-003 -3.9708069457931585E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.3248 angle is 130.0303 deg., type = primary potential = -187.701721284919 non-averaged potential -187.70172128491890 -187.70172128491890 -187.70172128491890 ------------------------------------------------ 3 Configuration No 41 E = -187.70172128491890 -187.69775047797310 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.500000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.292713095123229 129.89562332383215 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 7.8919121020295172E-006 Morse_OO (y) = 3.1783416946368925E-004 analytical part = -187.69775019250147 single extrapolation, in y 4 0.0000000000000000 9 0.98956233238321545 relative coordinates 0.0000000000000000 1.0000000000000000 0.98956233238321545 relative coordinates 0.0000000000000000 0.94999999999999996 0.98956233238321545 beta1, deltaxy = 0.22228910656265893 3.6006350345362814E-003 -3.9991631196685641E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.2927 angle is 129.8956 deg., type = primary potential = -187.701749355621 non-averaged potential -187.70174935562113 -187.70174935562113 -187.70174935562113 ------------------------------------------------ 3 Configuration No 42 E = -187.70174935562113 -187.69775019250147 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.450000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.260688792299053 129.76045631457077 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 8.0744479800097071E-006 Morse_OO (y) = 3.1793142135282928E-004 analytical part = -187.69774990357746 single extrapolation, in y 4 0.0000000000000000 9 0.97604563145707746 relative coordinates 0.0000000000000000 1.0000000000000000 0.97604563145707746 relative coordinates 0.0000000000000000 0.94999999999999996 0.97604563145707746 beta1, deltaxy = 0.22229256679989776 3.6006860544369468E-003 -4.0276404679822388E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.2607 angle is 129.7605 deg., type = primary potential = -187.701777544045 non-averaged potential -187.70177754404546 -187.70177754404546 -187.70177754404546 ------------------------------------------------ 3 Configuration No 43 E = -187.70177754404546 -187.69774990357746 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.400000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.228755343525268 129.62475660924312 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 8.2606646847229339E-006 Morse_OO (y) = 3.1802842634659549E-004 analytical part = -187.69774961114587 single extrapolation, in y 4 0.0000000000000000 9 0.96247566092431214 relative coordinates 0.0000000000000000 1.0000000000000000 0.96247566092431214 relative coordinates 0.0000000000000000 0.94999999999999996 0.96247566092431214 beta1, deltaxy = 0.22229608426866240 3.6007380263162470E-003 -4.0562381571893858E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.2288 angle is 129.6248 deg., type = primary potential = -187.701805849303 non-averaged potential -187.70180584930304 -187.70180584930304 -187.70180584930304 ------------------------------------------------ 3 Configuration No 44 E = -187.70180584930304 -187.69774961114587 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.350000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.196913286178944 129.48852258397943 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 8.4506191393652043E-006 Morse_OO (y) = 3.1812518254323069E-004 analytical part = -187.69774931515127 single extrapolation, in y 4 0.0000000000000000 9 0.94885225839794318 relative coordinates 0.0000000000000000 1.0000000000000000 0.94885225839794318 relative coordinates 0.0000000000000000 0.94999999999999996 0.94885225839794318 beta1, deltaxy = 0.22229965847502847 3.6007909431571283E-003 -4.0849554192967036E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.1969 angle is 129.4885 deg., type = primary potential = -187.701834270571 non-averaged potential -187.70183427057057 -187.70183427057057 -187.70183427057057 ------------------------------------------------ 3 Configuration No 45 E = -187.70183427057057 -187.69774931515127 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.300000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.165163160327211 129.35175262626461 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 8.6443685922116475E-006 Morse_OO (y) = 3.1822168803035718E-004 analytical part = -187.69774901553785 single extrapolation, in y 4 0.0000000000000000 9 0.93517526262646133 relative coordinates 0.0000000000000000 1.0000000000000000 0.93517526262646133 relative coordinates 0.0000000000000000 0.94999999999999996 0.93517526262646133 beta1, deltaxy = 0.22230328890399761 3.6008447976181857E-003 -4.1137914615560585E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.1652 angle is 129.3518 deg., type = primary potential = -187.701862806999 non-averaged potential -187.70186280699940 -187.70186280699940 -187.70186280699940 ------------------------------------------------ 3 Configuration No 46 E = -187.70186280699940 -187.69774901553785 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.250000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.133505508723143 129.21444513530258 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 8.8419705986799028E-006 Morse_OO (y) = 3.1831794088512961E-004 analytical part = -187.69774871224956 single extrapolation, in y 4 0.0000000000000000 9 0.92144451353025825 relative coordinates 0.0000000000000000 1.0000000000000000 0.92144451353025825 relative coordinates 0.0000000000000000 0.94999999999999996 0.92144451353025825 beta1, deltaxy = 0.22230697501912164 3.6008995820277778E-003 -4.1427454662089757E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.1335 angle is 129.2144 deg., type = primary potential = -187.701891457716 non-averaged potential -187.70189145771576 -187.70189145771576 -187.70189145771576 ------------------------------------------------ 3 Configuration No 47 E = -187.70189145771576 -187.69774871224956 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.200000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.101940876801159 129.07659852238558 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 9.0434830017463728E-006 Morse_OO (y) = 3.1841393917425082E-004 analytical part = -187.69774840523010 single extrapolation, in y 4 0.0000000000000000 9 0.90765985223855805 relative coordinates 0.0000000000000000 1.0000000000000000 0.90765985223855805 relative coordinates 0.0000000000000000 0.94999999999999996 0.90765985223855805 beta1, deltaxy = 0.22231071626212151 3.6009552883780604E-003 -4.1718165902325599E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.1019 angle is 129.0766 deg., type = primary potential = -187.701920221820 non-averaged potential -187.70192022182033 -187.70192022182033 -187.70192022182033 ------------------------------------------------ 3 Configuration No 48 E = -187.70192022182033 -187.69774840523010 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.150000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.070469812671938 128.93821121127129 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 9.2489639127543144E-006 Morse_OO (y) = 3.1850968095371141E-004 analytical part = -187.69774809442279 single extrapolation, in y 4 0.0000000000000000 9 0.89382112112712941 relative coordinates 0.0000000000000000 1.0000000000000000 0.89382112112712941 relative coordinates 0.0000000000000000 0.94999999999999996 0.89382112112712941 beta1, deltaxy = 0.22231451205248953 3.6010119083187409E-003 -4.2010039650872480E-003 O-C-O branch, rco_1 = 2.2000 , rco_2 = 16.0705 angle is 128.9382 deg., type = primary potential = -187.701949098388 non-averaged potential -187.70194909838787 -187.70194909838787 -187.70194909838787 ------------------------------------------------ 3 Configuration No 49 E = -187.70194909838787 -187.69774809442279 12.00 0.000000000000 0.000000000000 0.000000000000 16.00 0.000000000000 2.200000000000 0.000000000000 16.00 -12.500000000000 -10.100000000000 0.000000000000 ================================================ evalpot, (x,y,z) = 2.2000000000000002 16.039092867116892 128.79928163856221 Morse_CO (x) = -0.39821789877584801 Morse_CO (y) = 9.4584716901565518E-006 Morse_OO (y) = 3.1860516426905860E-004 analytical part = -187.69774777977082 single extrapolation, in y 4 0.0000000000000000 9 0.87992816385622064 relative coordinates 0.0000000000000000 1.0000000000000000 0.87992816385622064 relative coordinates 0.0000000000000000 0.94999999999999996 0.87992816385622064