#acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials/methane|Back to Methane Potentials page]] = Methane : Anisotropic model = Summary: 1. L4 ISA-DMA model for electrostatics. No damping. 1. L3, anisotropic damped polarization model 1. $C_{6}$, isotropic damped dispersion model 1. Anisotropic 10 terms on H, isotropic terms only on carbon. 1. Local axis system for local polarisabilities and short-range anisotropy. Units: Atomic Units == Citations == * A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory// == Geometry and multipoles == Source: BS-ISA, A+DF $\zeta=0.1$ aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8. [[attachment:CH4_aTZ_B+DF_z0.1_aTZset2_L4.mom]] {{{ ! Multipole moments for CH4 ! Based on DF-type : ISA C 0.00000000 0.00000000 0.00000000 Type C Rank 4 -0.413530 -0.000094 0.000000 -0.000333 -0.000072 0.000000 0.000048 0.000132 0.000000 0.129917 0.000000 0.111463 -0.099948 0.000000 0.000000 0.143096 0.659155 0.000000 1.967992 0.986644 0.000000 0.000000 -2.231196 1.302589 0.000000 H1 0.00000000 2.07703578 0.00000000 Type H Rank 4 0.103598 -0.000019 0.000000 0.035237 -0.001059 0.000000 0.000029 -0.001804 0.000000 -0.114429 0.000000 -0.109851 0.088540 0.000000 0.000000 -0.142021 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H2 1.69589261 -0.69234525 0.97912406 Type H Rank 4 0.103383 0.016666 0.028951 -0.011810 -0.000356 0.001404 -0.000601 0.000980 -0.000912 -0.122233 0.000983 -0.099495 0.097680 -0.008787 0.003707 -0.136968 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H3 -1.69589261 -0.69234525 0.97912406 Type H Rank 4 0.103383 0.016666 -0.028951 -0.011810 -0.000356 -0.001404 -0.000601 0.000980 0.000912 -0.122233 -0.000983 -0.099495 0.097680 0.008787 -0.003707 -0.136968 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H4 0.00000000 -0.69234525 -1.95824810 Type H Rank 4 0.103166 -0.033641 0.000000 -0.011861 0.001852 0.000000 0.001114 -0.000380 0.000000 -0.125631 0.000000 -0.111273 0.091633 0.000000 0.000000 -0.127733 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 }}} == Polarizability == Source: WSM L3,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8. [[attachment:CH4_daTZ_ref_wt4_L3_static.pol]] {{{ # Static polarizabilities C C 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 5.8065524 0.0000000 0.0000000 13.751560 0.0000000 0.20723762E-01 -.31357044E-01 0.0000000 17.116401 0.0000000 -.16966915E-01 -.31550471E-01 0.0000000 0.0000000 18.855072 0.000 0.0000000 5.8124463 0.0000000 0.0000000 -7.9232893 0.0000000 0.0000000 -11.141826 0.0000000 -10.072684 0.0000000 0.0000000 22.900059 -.21055731 0.0000000 0.000 0.0000000 0.0000000 5.8087242 0.0000000 0.0000000 -7.9479926 -11.250549 0.0000000 -.16131281 0.0000000 -10.437666 22.675566 0.0000000 0.0000000 -.51220132 0.000 13.751560 0.0000000 0.0000000 48.126365 0.0000000 0.16489452 0.84121334E-01 0.0000000 -14.295966 0.0000000 2.7314899 0.45825582 0.0000000 0.0000000 -17.765002 0.000 0.0000000 -7.9232893 0.0000000 0.0000000 28.828128 0.0000000 0.0000000 13.625172 0.0000000 -4.3430588 0.0000000 0.0000000 11.365481 0.39175720 0.0000000 0.000 0.20723762E-01 0.0000000 -7.9479926 0.16489452 0.0000000 28.659115 14.066607 0.0000000 0.54044578 0.0000000 -8.6504498 10.040091 0.0000000 0.0000000 -.31297283 0.000 -.31357044E-01 0.0000000 -11.250549 0.84121334E-01 0.0000000 14.066607 38.404614 0.0000000 -.14704728 0.0000000 -5.8764630 17.115600 0.0000000 0.0000000 -.42313078 0.000 0.0000000 -11.141826 0.0000000 0.0000000 13.625172 0.0000000 0.0000000 38.571126 0.0000000 -7.6608001 0.0000000 0.0000000 13.821085 -.81694747 0.0000000 0.000 17.116401 0.0000000 -.16131281 -14.295966 0.0000000 0.54044578 -.14704728 0.0000000 1030.0176 0.0000000 -3.4409967 10.999123 0.0000000 0.0000000 94.227132 0.000 0.0000000 -10.072684 0.0000000 0.0000000 -4.3430588 0.0000000 0.0000000 -7.6608001 0.0000000 1018.1065 0.0000000 0.0000000 -52.070129 6.7006551 0.0000000 0.000 -.16966915E-01 0.0000000 -10.437666 2.7314899 0.0000000 -8.6504498 -5.8764630 0.0000000 -3.4409967 0.0000000 986.27409 -54.898302 0.0000000 0.0000000 -2.7669889 0.000 -.31550471E-01 0.0000000 22.675566 0.45825582 0.0000000 10.040091 17.115600 0.0000000 10.999123 0.0000000 -54.898302 1115.0271 0.0000000 0.0000000 -10.346532 0.000 0.0000000 22.900059 0.0000000 0.0000000 11.365481 0.0000000 0.0000000 13.821085 0.0000000 -52.070129 0.0000000 0.0000000 1107.9736 20.421240 0.0000000 0.000 0.0000000 -.21055731 0.0000000 0.0000000 0.39175720 0.0000000 0.0000000 -.81694747 0.0000000 6.7006551 0.0000000 0.0000000 20.421240 984.05994 0.0000000 0.000 18.855072 0.0000000 -.51220132 -17.765002 0.0000000 -.31297283 -.42313078 0.0000000 94.227132 0.0000000 -2.7669889 -10.346532 0.0000000 0.0000000 1026.3990 H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 2.6739317 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 3.0704533 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 3.0780352 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 2.6739317 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 3.0704533 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 3.0780352 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 H3 H3 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 2.6739317 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 3.0704533 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 3.0780352 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 H4 H4 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 2.6739317 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 3.0704533 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 3.0780352 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 }}} == Potential & Damping == Dispersion coefficients fitted using Orient. Tang-Toennies damping. Single dispersion damping coefficient, single induction damping coefficient. [[attachment:CH4-aniso.pot]] {{{ ! Pair-Potential: Atom-Atom Potential ! Damping Dispersion damping factor 1.93 H C Induction damping factor 1.93 End C C Induction damping factor 1.93 End H H Induction damping factor 1.93 End ! potential terms C C rho alpha C6 00 00 0 5.552955 2.179220 22.07923 END C H rho alpha C6 00 00 0 4.186650 1.898729 10.09522 00 10 1 -0.204299 END H C rho alpha C6 00 00 0 4.186650 1.898729 10.09522 10 00 1 -0.204299 END H H rho alpha C6 00 00 0 4.782582 1.647922 4.87260 00 10 1 -0.275546 10 00 1 -0.275546 END }}} == Axis file == The local, anisotropic polarizabilities and the short-range anisotropy are defined in the local axis frame defined as follows: [[attachment:CH4.axes]] {{{ Axes C z from C to H1 x from H3 to H2 H1 z from C to H1 x from H3 to H2 H2 z from C to H2 x from H4 to H1 H3 z from C to H3 x from H1 to H4 H4 z from C to H4 x from H2 to H3 End }}} == Sample Orient command file == You will need the above files present in the directory as they are '''included''' into this Orient file. Orient version: 4.7/4.8 [[attachment:CH4_2-aniso.ornt]] {{{ UNITS BOHR Parameters Sites 100 polarizable 100 S-functions 50000 Alphas 50000 Parameter-sets 50000 Pairs 100000 Molecules 10 End Types C Z 6 H Z 1 End Variables Rx 10.0 B Ry 0.0 B Rz 0.0 B alpha 0.0 D Nx 0.0 Ny 0.0 Nz 1.0 Index 0 End Molecule CH4_A at 0 0 0 rotated by 0 about 0 0 1 #include CH4_aTZ_B+DF_z0.1_aQZset2_L4.mom End Edit CH4_A #include CH4.axes Bonds Auto End Polarizabilities for CH4_A ! Assumed that the pols are in the local-axes ! So they are read after axes are defined Read rank 3 #include CH4_daTZ_ref_wt4_L3_static.pol End Limit rank 3 for C H1 H2 H3 H4 End Molecule CH4_B at Rx Ry Rz rotated by alpha about Nx Ny Nz #include CH4_aTZ_B+DF_z0.1_aQZset2_L4.mom End Edit CH4_B #include CH4.axes Bonds Auto End Polarizabilities for CH4_B ! Assumed that the pols are in the local-axes ! So they are read after axes are defined Read rank 3 #include CH4_daTZ_ref_wt4_L3_static.pol End Limit rank 3 for C H1 H2 H3 H4 End Pairs #include ./CH4-aniso.pot End Units Bohr kJ/mol Switch Induce On Iterate On Options Induction Iterations 100 Convergence 1e-12 End Units Bohr kJ/mol Comment "Energy calculation" Energy Table Format e15.7 Print es er ind disp total Variables Index Rx Ry Rz alpha Nx Ny Nz 2 0.00 -4.20 0.00 180 1.000 0.000 0.000 3 0.00 -4.90 0.00 180 1.000 0.000 0.000 4 0.00 -5.60 0.00 180 1.000 0.000 0.000 5 0.00 -6.30 0.00 180 1.000 0.000 0.000 6 0.00 -6.65 0.00 180 1.000 0.000 0.000 7 0.00 -7.00 0.00 180 1.000 0.000 0.000 8 0.00 -7.35 0.00 180 1.000 0.000 0.000 9 0.00 -7.70 0.00 180 1.000 0.000 0.000 10 0.00 -8.40 0.00 180 1.000 0.000 0.000 11 0.00 -9.10 0.00 180 1.000 0.000 0.000 12 0.00 -9.80 0.00 180 1.000 0.000 0.000 End Finish }}} Output should end with [[attachment:end of output]] {{{ Rx Ry Rz alpha Nx Ny Nz Index es er ind disp total 2.00000 0.00000 -4.20000 0.00000 180.00000 1.00000 0.00000 0.00000 0.775198 235.432348 -3.684257 -60.450602 172.072686 3.00000 0.00000 -4.90000 0.00000 180.00000 1.00000 0.00000 0.00000 0.741288 76.575071 -0.841305 -30.904873 45.570180 4.00000 0.00000 -5.60000 0.00000 180.00000 1.00000 0.00000 0.00000 0.503309 24.954834 -0.225275 -15.948023 9.284845 5.00000 0.00000 -6.30000 0.00000 180.00000 1.00000 0.00000 0.00000 0.317402 8.132882 -0.069603 -8.440580 -0.059899 6.00000 0.00000 -6.65000 0.00000 180.00000 1.00000 0.00000 0.00000 0.250202 4.641269 -0.040585 -6.218482 -1.367596 7.00000 0.00000 -7.00000 0.00000 180.00000 1.00000 0.00000 0.00000 0.197152 2.647716 -0.024349 -4.624501 -1.803982 8.00000 0.00000 -7.35000 0.00000 180.00000 1.00000 0.00000 0.00000 0.155578 1.509804 -0.014993 -3.472697 -1.822307 9.00000 0.00000 -7.70000 0.00000 180.00000 1.00000 0.00000 0.00000 0.123099 0.860529 -0.009452 -2.633554 -1.659377 10.00000 0.00000 -8.40000 0.00000 180.00000 1.00000 0.00000 0.00000 0.077913 0.279126 -0.003999 -1.559318 -1.206277 11.00000 0.00000 -9.10000 0.00000 180.00000 1.00000 0.00000 0.00000 0.050164 0.090352 -0.001817 -0.958023 -0.819324 12.00000 0.00000 -9.80000 0.00000 180.00000 1.00000 0.00000 0.00000 0.032895 0.029188 -0.000877 -0.608855 -0.547649 }}}