This document contains all details of the H2S-H2S potential function as well as all 4016 calculated interaction energies. It should be viewed with a monospaced font (e.g. Courier). For questions: robert.hellmann@uni-rostock.de ------------------------------------------------------------------------------------------------------------------------------------------- Cartesian coordinates (in Angstrom) for the atoms of the H2S monomers in the molecule-fixed frame. This is the vibrationally-averaged geometry used in all ab initio calculations for the interaction potential. The bond lenght is 1.3506 Angstrom and the bond angle is 92.219 degrees. atom | x | y | z -------------------------------------------------- S | 0.000000000 | 0.000000000 | 0.055530306 H | 0.000000000 | -0.973331796 | -0.880817025 H | 0.000000000 | 0.973331796 | -0.880817025 ------------------------------------------------------------------------------------------------------------------------------------------- Cartesian coordinates (in Angstrom) for the site positions and site charges in units of sqrt(Kelvin*Angstrom), so that q_i*q_j/R_ij gives the coulomb interaction energy between site i in one molecule and site j in the other molecule, where R_ij is the distance between the two sites. Site positions and charges were fitted simultaneously with the other potential parameters to the 4016 calculated interaction energies on the PES. The only constraint for the site charges was that the total charge of the molecule must be zero. site-number | site-type | x | y | z | q -------------------------------------------------------------------------------------------------- 1 | A | 0.000000000000 | 0.000000000000 | -0.001904453016 | -2860.22432950 2 | B | 0.000000000000 | 0.000000000000 | -0.219356852029 | 2724.62323160 3 | C | 0.000000000000 | 0.000000000000 | 0.566064162676 | 204.46135328 4 | D | 0.000000000000 | 0.578688945871 | -0.514436297497 | -652.69274180 5 | D | 0.000000000000 | -0.578688945871 | -0.514436297497 | -652.69274180 6 | E | 0.000000000000 | 0.982636070407 | -0.890166418670 | 215.67699087 7 | E | 0.000000000000 | -0.982636070407 | -0.890166418670 | 215.67699087 8 | F | 0.000000000000 | 0.399561223491 | 0.078407826728 | 1005.09411283 9 | F | 0.000000000000 | -0.399561223491 | 0.078407826728 | 1005.09411283 10 | G | 0.242082429998 | 0.000000000000 | 0.043186554937 | -602.50848959 11 | G | -0.242082429998 | 0.000000000000 | 0.043186554937 | -602.50848959 This results in the following multipole moments: Dipole_z = -0.38529 a.u. (-0.38880 a.u.) Quadrupole_xx = -2.81552 a.u. (-2.78922 a.u.) Quadrupole_yy = 2.04477 a.u. ( 2.03090 a.u.) Quadrupole_zz = 0.77075 a.u. ( 0.75832 a.u.) Octupole_xxz = 1.86423 a.u. ( 1.87223 a.u.) Octupole_yyz = -2.99169 a.u. (-3.07947 a.u.) Octupole_zzz = 1.12745 a.u. ( 1.20723 a.u.) All other components of the multipole tensors are zero due to symmetry. The sum of all quadrupole components is zero. The same applies to the octupole. The numbers in parentheses are values calculated for an isolated H2S monomer at the non-relativistic CCSD(T)/aug-cc-pwCV5Z level with all electrons correlated. Note that the fitted multipole moments account for relativistic effects due to the relativistic corrections to interaction energies. ------------------------------------------------------------------------------------------------------------------------------------------- Potential parameters A_ij, alpha_ij, b_ij, C6_ij and C8_ij that depend on the combination of the types of the interacting sites i and j. The interaction energy V_ij between sites i and j is given by: V_ij = A_ij * exp(-alpha_ij * R_ij) - f6_ij(R_ij,b_ij) * C6_ij / R_ij**6 - f8_ij(R_ij,b_ij) * C8_ij / R_ij**8 + q_i * q_j / R_ij R_ij is the distance between the two sites i and j. f6 and f8 are the damping functions by Tang and Toennies: fn(R_ij,b_ij) = 1 - exp(-b_ij*R_ij) * sum(k=0,n) (b_ij*R_ij)**k / k! A_ij are in units of Kelvin, alpha_ij and b_ij in Angstrom**(-1), C6_ij in Kelvin*Angstrom**6 and C8_ij in Kelvin*Angstrom**8. Hence the resulting interaction energy V_ij is in Kelvin. site type combinations and possible i,j-combinations | A_ij | alpha_ij | b_ij | C6_ij | C8_ij --------------------------------------------------------------------------------------------------------------------------------------- A,A : 1,1 | 0.115024146(9) | 2.65777993 | 2.65953963 | 0.376829883(9) | 0.884922785(9) A,B : 1,2 2,1 | 0.924053115(7) | 2.26930792 | 3.12387334 | -0.179415800(9) | 0.167371866(10) A,C : 1,3 3,1 | -0.837093419(7) | 3.25600611 | 2.80641844 | 0.536772853(8) | -0.739268999(9) A,D : 1,4 1,5 4,1 5,1 | -0.512293483(8) | 3.28036932 | 2.93115888 | 0.118852249(9) | -0.135526556(10) A,E : 1,6 1,7 6,1 7,1 | 0.374686518(7) | 2.19108874 | 2.65557989 | -0.511966735(8) | 0.563665973(9) A,F : 1,8 1,9 8,1 9,1 | 0.111686799(8) | 2.86434955 | 2.63983388 | -0.203067021(9) | 0.228082689(10) A,G : 1,10 1,11 10,1 11,1 | -0.768656942(8) | 3.52760359 | 2.48329770 | 0.189920484(8) | -0.247214702(10) B,B : 2,2 | 0.246599543(9) | 3.86038987 | 3.25649400 | 0.693995072(8) | -0.609559668(9) B,C : 2,3 3,2 | -0.257588327(6) | 2.00123784 | 1.99954762 | -0.285541881(7) | -0.653607870(7) B,D : 2,4 2,5 4,2 5,2 | -0.521108685(7) | 2.36882775 | 2.37196200 | -0.266026493(8) | 0.111365254(9) B,E : 2,6 2,7 6,2 7,2 | -0.172179246(7) | 2.17610738 | 2.52089015 | 0.280735901(8) | -0.339558556(9) B,F : 2,8 2,9 8,2 9,2 | -0.130450446(6) | 2.74568399 | 2.75394179 | 0.106517404(9) | -0.121750669(10) B,G : 2,10 2,11 10,2 11,2 | -0.174484733(8) | 2.64283716 | 2.37342064 | -0.549035348(8) | 0.960563876(9) C,C : 3,3 | 0.104261058(6) | 1.78579811 | 2.79417995 | -0.497772498(7) | 0.669581796(8) C,D : 3,4 3,5 4,3 5,3 | 0.206821514(7) | 3.08327303 | 3.08309381 | -0.559767244(7) | 0.631186231(8) C,E : 3,6 3,7 6,3 7,3 | -0.201180064(6) | 3.88076693 | 3.13740134 | 0.100980954(7) | -0.701090961(7) C,F : 3,8 3,9 8,3 9,3 | -0.139086669(8) | 2.93551055 | 4.10344260 | 0.294722728(7) | -0.400167680(8) C,G : 3,10 3,11 10,3 11,3 | 0.715198736(8) | 5.33157934 | 2.64672693 | -0.213148109(8) | 0.316618351(9) D,D : 4,4 4,5 5,4 5,5 | 0.125100368(7) | 2.84972491 | 2.34447363 | -0.209958640(5) | 0.820243985(8) D,E : 4,6 4,7 5,6 5,7 6,4 7,4 6,5 7,5 | 0.622962983(6) | 2.16413259 | 2.69392048 | -0.658649206(7) | 0.833034941(8) D,F : 4,8 4,9 5,8 5,9 8,4 9,4 8,5 9,5 | 0.378783314(7) | 3.00662376 | 3.00707562 | -0.248042534(8) | 0.259343021(9) D,G : 4,10 4,11 5,10 5,11 10,4 11,4 10,5 11,5 | 0.133145214(8) | 2.94316518 | 2.94081147 | -0.121754800(8) | 0.170880437(9) E,E : 6,6 6,7 7,6 7,7 | -0.578817872(5) | 2.18248863 | 2.18247702 | 0.281117488(7) | -0.365940199(8) E,F : 6,8 6,9 7,8 7,9 8,6 9,6 8,7 9,7 | -0.511887211(6) | 2.45035215 | 2.45037002 | 0.989770585(7) | -0.117089421(9) E,G : 6,10 6,11 7,10 7,11 10,6 11,6 10,7 11,7 | -0.478078618(6) | 2.03457413 | 2.97291413 | 0.535477738(7) | -0.460597207(8) F,F : 8,8 8,9 9,8 9,9 | -0.202825225(7) | 2.68777235 | 2.69073438 | 0.524457016(8) | -0.629992156(9) F,G : 8,10 8,11 9,10 9,11 10,8 11,8 10,9 11,9 | 0.827505904(6) | 2.20539541 | 3.38196827 | 0.707037862(7) | 0.605040121(7) G,G : 10,10 10,11 11,10 11,11 | 0.164901712(8) | 2.51546296 | 2.52317618 | 0.279007532(8) | 0.463640501(9) The numbers in parentheses are the powers of 10. ------------------------------------------------------------------------------------------------------------------------------------------- Internal coordinates for the H2S molecule pair: The individual configurations of the two molecules are generated in the following way: Initially both molecules are located in the origin of a cartesian coordinate system where the coordinates of the atoms are the same as in the molecule fixed frame given above. Then the molecules are rotated using Euler angles in the y-convention. Afterwards molecule 2 is shifted by the centre of mass distance along the z-axis. Five Euler angles are needed for the rotations: Theta_1, Theta_2, Psi_1, Psi_2 and Phi_2. The sixth Euler angle, Phi_1, can always be set equal to zero, because the potential depends only on the difference between the Euler angles Phi_1 and Phi_2 and not on their absolute values. In the following Phi_2 is simply denoted as Phi. The rotation matrices for the two molecules are: ( c(Theta_1)*c(Psi_1) -c(Theta_1)*s(Psi_1) s(Theta_1) ) R(0,Theta_1,Psi_1) = ( s(Psi_1) c(Psi_1) 0 ) ( -s(Theta_1)*c(Psi_1) s(Theta_1)*s(Psi_1) c(Theta_1) ) ( -s(Phi)*s(Psi_2)+c(Phi)*c(Theta_2)*c(Psi_2) -s(Phi)*c(Psi_2)-c(Phi)*c(Theta_2)*s(Psi_2) c(Phi)*s(Theta_2) ) R(Phi,Theta_2,Psi_2) = ( c(Phi)*s(Psi_2)+s(Phi)*c(Theta_2)*c(Psi_2) c(Phi)*c(Psi_2)-s(Phi)*c(Theta_2)*s(Psi_2) s(Phi)*s(Theta_2) ) ( -s(Theta_2)*c(Psi_2) s(Theta_2)*s(Psi_2) c(Theta_2) ) ------------------------------------------------------------------------------------------------------------------------------------------- Equilibrium structures (minima) of the analytical potential energy surface: R/A | Theta_1/deg | Theta_2/deg | Psi_1/deg | Psi_2/deg | Phi/deg | V/K ---------------------------------------------------------------------------------- 3.7046 | 66.99 | 48.26 | 90.00 | 0.00 | 180.00 | -826.87 3.7046 | 131.74 | 113.01 | 0.00 | 90.00 | 180.00 | -826.87 4.1212 | 82.92 | 45.47 | 0.00 | 90.00 | 0.00 | -847.99 4.1212 | 134.53 | 97.08 | 90.00 | 0.00 | 0.00 | -847.99 4.1129 | 87.35 | 51.92 | 0.00 | 90.00 | 180.00 | -888.45 4.1129 | 128.08 | 93.65 | 90.00 | 0.00 | 180.00 | -888.45 ------------------------------------------------------------------------------------------------------------------------------------------- The following table gives the ab initio interaction energies for the 4016 configurations at different levels of theory, the corrections for core correlation and relativistic effects and the interaction energies from the fitted analytical potential function. The individual columns are: 1: Centre of mass distance in Angstrom 2: Theta_1 in degrees 3: Theta_2 in degrees 4: Psi_1 in degrees 5: Psi_2 in degrees 6: Phi in degrees 7: V(SCF,aug-cc-pV(T+d)Z+3s3p2d1f) in Kelvin 8: V(SCF,aug-cc-pV(Q+d)Z+3s3p2d1f) in Kelvin 9: V(MP2,frozen-core,aug-cc-pV(T+d)Z+3s3p2d1f) in Kelvin 10: V(MP2,frozen-core,aug-cc-pV(Q+d)Z+3s3p2d1f) in Kelvin 11: V(CCSD(T),frozen-core,aug-cc-pV(T+d)Z+3s3p2d1f) in Kelvin 12: V(CCSD(T),frozen-core,aug-cc-pV(Q+d)Z+3s3p2d1f) in Kelvin 13: V(CCSD(T),frozen-core,CBS-limit) in Kelvin 14: Correction for core correlation (CCSD(T),aug-cc-pwCVTZ) in Kelvin 15: Correction for scalar relativistic effects (MVD,MP2,frozen-core,aug-cc-pwCVTZ) in Kelvin 16: V(CCSD(T),CBS-limit) + core correction + relativistic correction in Kelvin 17: V from the analytical potential function in Kelvin 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---------------------------------------------------------------------------------------------------------------------------------------- 2.5 0 0 0 0 0 37862.62 37826.47 29154.41 28816.60 29989.79 29681.36 29482.66 -252.57 -192.59 29037.50 28374.24 3.0 0 0 0 0 0 9717.39 9710.15 5870.78 5761.56 6187.97 6091.82 6026.94 -73.39 -45.20 5908.35 5614.31 3.5 0 0 0 0 0 2204.92 2203.90 514.27 478.60 645.31 614.77 593.23 -18.56 -4.23 570.44 530.92 4.0 0 0 0 0 0 415.22 415.65 -334.44 -347.03 -272.27 -283.52 -292.04 -4.10 3.84 -292.31 -293.35 4.5 0 0 0 0 0 26.07 26.54 -314.17 -320.21 -280.64 -286.95 -291.89 -0.70 4.26 -288.33 -287.77 5.0 0 0 0 0 0 -48.06 -47.73 -208.62 -212.34 -188.83 -193.31 -196.82 0.03 3.47 -193.33 -192.73 5.5 0 0 0 0 0 -55.58 -55.29 -134.90 -137.42 -122.45 -125.82 -128.49 0.16 2.70 -125.63 -124.74 6.0 0 0 0 0 0 -50.14 -49.88 -90.96 -92.80 -82.73 -85.35 -87.45 0.17 2.11 -85.17 -84.33 7.0 0 0 0 0 0 -36.56 -36.33 -48.11 -49.21 -44.05 -45.73 -47.13 0.13 1.35 -45.65 -45.32 9.0 0 0 0 0 0 -19.53 -19.37 -19.82 -20.29 -18.41 -19.18 -19.87 0.07 0.64 -19.16 -19.22 2.5 0 0 0 0 45 36998.32 36966.57 27660.75 27305.76 28634.52 28312.76 28101.13 -255.11 -194.05 27651.97 27720.02 3.0 0 0 0 0 45 9112.53 9108.06 5142.43 5028.82 5511.01 5411.26 5341.73 -72.96 -45.05 5223.72 5047.63 3.5 0 0 0 0 45 1872.58 1873.28 163.86 127.68 314.38 283.27 260.07 -17.84 -4.11 238.12 220.18 4.0 0 0 0 0 45 243.00 244.55 -505.43 -517.73 -435.09 -446.26 -455.54 -3.65 3.88 -455.30 -453.33 4.5 0 0 0 0 45 -65.26 -64.08 -402.21 -407.97 -364.70 -370.90 -376.28 -0.45 4.28 -372.45 -372.16 5.0 0 0 0 0 45 -99.02 -98.25 -257.09 -260.61 -235.11 -239.51 -243.30 0.17 3.47 -239.66 -239.63 5.5 0 0 0 0 45 -85.64 -85.05 -163.34 -165.72 -149.58 -152.89 -155.73 0.24 2.70 -152.79 -152.32 6.0 0 0 0 0 45 -68.79 -68.32 -108.59 -110.32 -99.52 -102.09 -104.31 0.22 2.11 -101.98 -101.41 7.0 0 0 0 0 45 -44.65 -44.33 -55.78 -56.83 -51.35 -53.00 -54.45 0.15 1.35 -52.95 -52.75 9.0 0 0 0 0 45 -21.67 -21.48 -21.86 -22.31 -20.35 -21.11 -21.81 0.08 0.64 -21.09 -21.19 2.5 0 0 0 0 90 36208.36 36181.52 26324.83 25951.56 27443.24 27106.79 26880.86 -257.70 -195.24 26427.92 27101.87 3.0 0 0 0 0 90 8517.03 8515.69 4439.27 4321.04 4857.33 4753.73 4679.12 -72.58 -44.90 4561.63 4486.18 3.5 0 0 0 0 90 1542.32 1544.87 -181.16 -217.90 -11.73 -43.47 -68.49 -17.14 -3.97 -89.59 -89.12 4.0 0 0 0 0 90 71.38 74.12 -675.12 -687.06 -596.77 -607.76 -617.78 -3.20 3.93 -617.05 -612.81 4.5 0 0 0 0 90 -156.37 -154.48 -489.86 -495.33 -448.42 -454.49 -460.29 -0.20 4.29 -456.20 -456.36 5.0 0 0 0 0 90 -149.89 -148.68 -305.42 -308.75 -281.26 -285.61 -289.66 0.31 3.47 -285.88 -286.44 5.5 0 0 0 0 90 -115.67 -114.78 -191.73 -193.97 -176.67 -179.92 -182.93 0.33 2.69 -179.91 -179.86 6.0 0 0 0 0 90 -87.42 -86.74 -126.19 -127.81 -116.30 -118.82 -121.15 0.27 2.11 -118.77 -118.47 7.0 0 0 0 0 90 -52.75 -52.32 -63.45 -64.44 -58.64 -60.27 -61.76 0.17 1.35 -60.24 -60.17 9.0 0 0 0 0 90 -23.81 -23.59 -23.90 -24.33 -22.28 -23.04 -23.75 0.08 0.64 -23.03 -23.16 2.5 0 45 0 0 0 28463.41 28439.00 21267.13 20994.46 21902.09 21659.45 21500.20 -216.20 -179.26 21104.74 21462.55 3.0 0 45 0 0 0 7314.04 7308.31 4123.17 4033.18 4363.28 4287.99 4237.22 -65.34 -50.67 4121.21 3976.70 3.5 0 45 0 0 0 1751.97 1751.08 316.96 288.75 416.03 394.96 380.23 -17.73 -11.63 350.87 332.68 4.0 0 45 0 0 0 399.80 399.86 -258.62 -268.17 -212.47 -218.73 -223.33 -4.49 -1.76 -229.58 -230.70 4.5 0 45 0 0 0 83.81 84.02 -227.73 -231.66 -203.53 -206.10 -208.13 -1.08 0.45 -208.76 -209.31 5.0 0 45 0 0 0 10.41 10.51 -143.52 -145.51 -129.67 -131.19 -132.38 -0.25 0.86 -131.76 -132.03 5.5 0 45 0 0 0 -7.14 -7.03 -86.96 -88.12 -78.51 -79.61 -80.49 -0.04 0.85 -79.68 -79.57 6.0 0 45 0 0 0 -11.28 -11.18 -54.61 -55.43 -49.20 -50.13 -50.88 0.02 0.76 -50.10 -49.88 7.0 0 45 0 0 0 -11.38 -11.30 -25.60 -26.14 -23.10 -23.82 -24.41 0.04 0.57 -23.80 -23.74 9.0 0 45 0 0 0 -7.81 -7.77 -9.57 -9.85 -8.78 -9.21 -9.54 0.03 0.32 -9.19 -9.26 2.5 0 45 0 0 45 28185.13 28163.10 20815.34 20540.53 21488.86 21244.39 21082.06 -215.47 -178.33 20688.27 21373.66 3.0 0 45 0 0 45 7081.79 7077.60 3864.30 3774.33 4119.07 4043.72 3991.79 -64.46 -50.39 3876.94 3802.07 3.5 0 45 0 0 45 1618.27 1618.57 184.34 156.90 289.29 268.80 253.63 -17.23 -11.55 224.85 221.26 4.0 0 45 0 0 45 326.91 327.74 -327.38 -336.36 -278.53 -284.37 -289.24 -4.22 -1.73 -295.19 -293.73 4.5 0 45 0 0 45 42.99 43.67 -265.39 -268.99 -239.74 -242.10 -244.32 -0.94 0.46 -244.79 -245.14 5.0 0 45 0 0 45 -13.55 -13.19 -165.44 -167.27 -150.74 -152.18 -153.49 -0.16 0.86 -152.79 -153.19 5.5 0 45 0 0 45 -21.89 -21.63 -100.44 -101.51 -91.46 -92.51 -93.48 0.01 0.85 -92.61 -92.64 6.0 0 45 0 0 45 -20.76 -20.55 -63.29 -64.05 -57.52 -58.42 -59.22 0.05 0.76 -58.42 -58.28 7.0 0 45 0 0 45 -15.71 -15.58 -29.59 -30.10 -26.92 -27.62 -28.23 0.05 0.57 -27.61 -27.60 9.0 0 45 0 0 45 -9.02 -8.97 -10.69 -10.97 -9.86 -10.28 -10.62 0.03 0.32 -10.27 -10.35 2.5 0 45 0 0 90 27936.17 27916.03 20365.76 20088.61 21084.49 20837.94 20672.72 -214.85 -177.11 20280.76 21278.36 3.0 0 45 0 0 90 6856.48 6853.59 3606.82 3516.61 3877.03 3801.37 3748.28 -63.61 -50.02 3634.65 3625.90 3.5 0 45 0 0 90 1486.02 1487.37 51.88 25.00 162.84 142.74 127.08 -16.72 -11.45 98.91 109.19 4.0 0 45 0 0 90 254.29 255.84 -396.23 -404.71 -344.65 -350.14 -355.28 -3.96 -1.70 -360.93 -357.04 4.5 0 45 0 0 90 2.21 3.33 -303.12 -306.43 -276.02 -278.20 -280.60 -0.79 0.48 -280.92 -281.09 5.0 0 45 0 0 90 -37.52 -36.90 -187.41 -189.08 -171.85 -173.20 -174.65 -0.08 0.87 -173.86 -174.40 5.5 0 45 0 0 90 -36.66 -36.23 -113.95 -114.93 -104.42 -105.43 -106.49 0.06 0.85 -105.57 -105.72 6.0 0 45 0 0 90 -30.25 -29.93 -71.97 -72.67 -65.85 -66.71 -67.58 0.08 0.76 -66.74 -66.70 7.0 0 45 0 0 90 -20.05 -19.87 -33.58 -34.05 -30.74 -31.43 -32.06 0.07 0.57 -31.42 -31.46 9.0 0 45 0 0 90 -10.24 -10.17 -11.82 -12.09 -10.94 -11.35 -11.70 0.04 0.32 -11.34 -11.44 2.5 0 45 0 45 0 43988.82 43947.32 33823.84 33424.39 34955.03 34584.89 34345.07 -295.91 -223.96 33825.20 35231.71 3.0 0 45 0 45 0 11369.67 11367.97 7090.37 6963.86 7535.02 7420.46 7338.10 -91.86 -61.87 7184.37 7106.64 3.5 0 45 0 45 0 2541.79 2542.70 715.13 675.11 886.91 852.18 826.18 -24.06 -10.47 791.65 756.93 4.0 0 45 0 45 0 455.01 456.20 -338.82 -352.25 -266.04 -277.57 -286.85 -5.47 1.19 -291.13 -298.82 4.5 0 45 0 45 0 20.63 21.42 -335.94 -341.51 -300.17 -305.43 -309.84 -1.02 2.75 -308.11 -311.94 5.0 0 45 0 45 0 -51.86 -51.36 -219.95 -222.88 -200.01 -203.22 -205.93 -0.07 2.38 -203.61 -205.61 5.5 0 45 0 45 0 -53.79 -53.40 -137.51 -139.33 -125.38 -127.66 -129.61 0.11 1.87 -127.64 -128.23 6.0 0 45 0 45 0 -45.00 -44.69 -88.92 -90.20 -81.09 -82.85 -84.35 0.12 1.46 -82.77 -82.75 7.0 0 45 0 45 0 -29.70 -29.50 -43.23 -44.00 -39.53 -40.69 -41.68 0.09 0.93 -40.65 -40.57 9.0 0 45 0 45 0 -14.50 -14.38 -15.81 -16.14 -14.62 -15.16 -15.65 0.05 0.44 -15.16 -15.22 2.5 0 45 0 45 45 42541.60 42501.20 32261.33 31859.52 33475.31 33102.89 32860.61 -291.20 -223.87 32345.54 34424.71 3.0 0 45 0 45 45 10916.48 10916.08 6612.32 6486.54 7080.07 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