Electronic Supplementary Material for CrystEngComm This journal is © The Royal Society of Chemistry 2003 PIXEL.II, may 2003 version acetic acid dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4436 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.74109 0.00000 0.00000 0.7581 1.05 1.77 3 4.00 -0.74109 0.00000 0.00000 -0.4172 1.05 1.77 18 6.00 1.27364 1.20620 0.00000 -0.6021 0.80 1.58 17 6.00 1.42540 -1.00874 0.02107 -0.5437 0.80 1.58 1 1.00 -1.10111 -1.01558 0.07253 0.1165 0.39 1.10 1 1.00 -1.10108 0.44522 -0.91575 0.1309 0.39 1.10 1 1.00 -1.10142 0.57074 0.84349 0.1331 0.39 1.10 26 1.00 2.27286 1.16565 -0.00176 0.4244 0.39 1.10 == N.steps,original, condensed 4 108 108 84 27 27 21 == solutes,steps,vol, (A) 27 27 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 24.00025 remaining-pixels 23.99943 6401 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8196E-03 0.0000E+00 == check renormalized total charges 24.000000 -24.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.8880 0.0000 0.0000 0.00 0.00 180.00 ==dist.below 75% Rinter,atoms 4 8 1.200 ==dist.below 75% Rinter,atoms 8 4 1.200 polariz.mol. 1 Ep,no-damp,at-field -199.78-3290.22 polariz.mol. 2 Ep,no-damp,at-field -199.78-3290.22 PIXEL,ec ep ed er et -360.7 -399.6 -31.2 935.8 144.3 FF,e6 er e6r eqq etot -631.1 1617.0 985.9 -147.8 838.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.9880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -136.20-3130.28 polariz.mol. 2 Ep,no-damp,at-field -136.20-3130.28 PIXEL,ec ep ed er et -282.9 -272.4 -28.1 640.7 57.3 FF,e6 er e6r eqq etot -402.7 725.2 322.5 -125.0 197.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.0880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -83.89-2069.38 polariz.mol. 2 Ep,no-damp,at-field -83.89-2069.38 PIXEL,ec ep ed er et -225.8 -167.8 -25.2 465.5 46.7 FF,e6 er e6r eqq etot -266.9 336.6 69.7 -106.4 -36.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.1880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -63.92 -758.76 polariz.mol. 2 Ep,no-damp,at-field -63.92 -758.76 PIXEL,ec ep ed er et -189.0 -127.8 -22.5 320.7 -18.6 FF,e6 er e6r eqq etot -182.8 163.8 -19.0 -91.1 -110.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.2880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -45.55 -678.88 polariz.mol. 2 Ep,no-damp,at-field -45.55 -678.88 PIXEL,ec ep ed er et -151.4 -91.1 -19.9 212.7 -49.7 FF,e6 er e6r eqq etot -128.9 84.6 -44.4 -78.4 -122.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.3880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -28.76 -647.31 polariz.mol. 2 Ep,no-damp,at-field -28.76 -647.31 PIXEL,ec ep ed er et -120.5 -57.5 -17.6 141.9 -53.8 FF,e6 er e6r eqq etot -93.3 46.6 -46.7 -67.9 -114.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.4880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -21.41 -195.11 polariz.mol. 2 Ep,no-damp,at-field -21.41 -195.11 PIXEL,ec ep ed er et -100.1 -42.8 -15.5 101.0 -57.5 FF,e6 er e6r eqq etot -69.0 27.4 -41.6 -59.0 -100.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.5880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -15.72 -158.79 polariz.mol. 2 Ep,no-damp,at-field -15.72 -158.79 PIXEL,ec ep ed er et -82.6 -31.4 -13.5 68.0 -59.5 FF,e6 er e6r eqq etot -52.1 17.0 -35.1 -51.4 -86.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.6880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -10.46 -213.57 polariz.mol. 2 Ep,no-damp,at-field -10.46 -213.57 PIXEL,ec ep ed er et -67.6 -20.9 -11.8 44.0 -56.3 FF,e6 er e6r eqq etot -40.0 11.0 -29.0 -45.0 -74.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.7880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -7.69 -54.20 polariz.mol. 2 Ep,no-damp,at-field -7.69 -54.20 PIXEL,ec ep ed er et -57.1 -15.4 -10.2 28.6 -54.1 FF,e6 er e6r eqq etot -31.3 7.4 -23.9 -39.5 -63.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.8880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -5.79 -35.13 polariz.mol. 2 Ep,no-damp,at-field -5.79 -35.13 PIXEL,ec ep ed er et -48.5 -11.6 -8.8 19.9 -49.0 FF,e6 er e6r eqq etot -24.7 5.0 -19.7 -34.8 -54.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.9880 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -4.08 -41.81 polariz.mol. 2 Ep,no-damp,at-field -4.08 -41.81 PIXEL,ec ep ed er et -41.2 -8.2 -7.6 13.1 -43.8 FF,e6 er e6r eqq etot -19.8 3.5 -16.4 -30.8 -47.2 PIXEL.II, may 2003 version acetonitrile dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4531 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 0.00000 -0.16892 0.4520 1.05 1.77 3 4.00 0.00000 0.00000 1.30900 -0.5220 1.05 1.77 4 5.00 0.00000 0.00000 -1.33981 -0.4700 0.88 1.64 1 1.00 1.03533 0.00000 1.68034 0.1800 0.39 1.10 1 1.00 -0.51767 0.89662 1.68034 0.1800 0.39 1.10 1 1.00 -0.51767 -0.89662 1.68034 0.1800 0.39 1.10 == N.steps,original, condensed 4 96 96 120 24 24 30 == solutes,steps,vol, (A) 24 24 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 15.99501 remaining-pixels 15.99420 5954 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8076E-03 0.0000E+00 == check renormalized total charges 16.000000 -16.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 90.00 0.00 Grid vector mol. 2 0.0000 0.0000 -2.7500 180.00 -90.00 180.00 ==dist.below 75% Rinter,atoms 3 4 1.748 ==dist.below 75% Rinter,atoms 4 3 1.748 polariz.mol. 1 Ep,no-damp,at-field -32.77 -684.77 polariz.mol. 2 Ep,no-damp,at-field -32.77 -684.77 PIXEL,ec ep ed er et -113.1 -65.5 -32.7 259.1 47.9 FF,e6 er e6r eqq etot -77.6 250.2 172.6 -30.3 142.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 90.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.0000 180.00 -90.00 180.00 ==dist.below 75% Rinter,atoms 3 4 1.994 ==dist.below 75% Rinter,atoms 4 3 1.994 polariz.mol. 1 Ep,no-damp,at-field -11.52 -168.87 polariz.mol. 2 Ep,no-damp,at-field -11.52 -168.87 PIXEL,ec ep ed er et -57.4 -23.0 -23.7 108.7 4.6 FF,e6 er e6r eqq etot -42.7 90.0 47.4 -23.7 23.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 90.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.2500 180.00 -90.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -5.22 -47.90 polariz.mol. 2 Ep,no-damp,at-field -5.22 -47.90 PIXEL,ec ep ed er et -32.7 -10.4 -16.8 43.4 -16.5 FF,e6 er e6r eqq etot -25.3 32.7 7.4 -19.0 -11.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 90.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.4600 180.00 -90.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -2.67 -19.37 polariz.mol. 2 Ep,no-damp,at-field -2.67 -19.37 PIXEL,ec ep ed er et -21.8 -5.3 -12.3 20.4 -19.1 FF,e6 er e6r eqq etot -17.0 14.1 -3.0 -16.0 -19.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 90.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.7500 180.00 -90.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -1.10 -2.43 polariz.mol. 2 Ep,no-damp,at-field -1.10 -2.43 PIXEL,ec ep ed er et -14.3 -2.2 -7.9 6.1 -18.4 FF,e6 er e6r eqq etot -10.4 4.4 -5.9 -12.9 -18.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 90.00 0.00 Grid vector mol. 2 0.0000 0.0000 -4.0000 180.00 -90.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -0.59 -0.66 polariz.mol. 2 Ep,no-damp,at-field -0.59 -0.66 PIXEL,ec ep ed er et -11.1 -1.2 -5.4 2.2 -15.5 FF,e6 er e6r eqq etot -7.0 1.7 -5.3 -10.8 -16.1 PIXEL.II, may 2003 version acetylene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4011 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 0.00000 -0.59999 -0.2587 1.25 1.77 3 4.00 0.00000 0.00000 0.59999 -0.2587 1.25 1.77 1 1.00 0.00000 0.00000 -1.65998 0.2587 0.39 1.10 1 1.00 0.00000 0.00000 1.65998 0.2587 0.39 1.10 == N.steps,original, condensed 4 84 84 120 21 21 30 == solutes,steps,vol, (A) 21 21 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 9.99820 remaining-pixels 9.99753 4874 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.6756E-03 0.0000E+00 == check renormalized total charges 10.000000 -10.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.1000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 2 2.571 ==dist.below 75% Rinter,atoms 1 4 1.560 ==dist.below 75% Rinter,atoms 2 2 2.571 ==dist.below 75% Rinter,atoms 2 4 1.560 polariz.mol. 1 Ep,no-damp,at-field -112.28-1076.99 polariz.mol. 2 Ep,no-damp,at-field -54.24 -936.40 PIXEL,ec ep ed er et -128.9 -166.5 -24.1 338.7 19.2 FF,e6 er e6r eqq etot -87.6 472.7 385.1 -22.3 362.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.2000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 4 1.653 ==dist.below 75% Rinter,atoms 2 4 1.653 polariz.mol. 1 Ep,no-damp,at-field -77.82 -982.65 polariz.mol. 2 Ep,no-damp,at-field -36.42-1574.32 PIXEL,ec ep ed er et -105.4 -114.2 -21.7 255.0 13.7 FF,e6 er e6r eqq etot -64.3 325.6 261.3 -19.3 242.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.3000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 4 1.746 ==dist.below 75% Rinter,atoms 2 4 1.746 polariz.mol. 1 Ep,no-damp,at-field -62.88 -820.24 polariz.mol. 2 Ep,no-damp,at-field -29.80 -465.14 PIXEL,ec ep ed er et -80.1 -92.7 -19.5 192.0 -0.2 FF,e6 er e6r eqq etot -47.9 223.7 175.7 -16.6 159.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.4000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 4 1.841 ==dist.below 75% Rinter,atoms 2 4 1.841 polariz.mol. 1 Ep,no-damp,at-field -41.78 -348.71 polariz.mol. 2 Ep,no-damp,at-field -17.89 -224.34 PIXEL,ec ep ed er et -58.6 -59.7 -17.3 137.4 1.8 FF,e6 er e6r eqq etot -36.3 153.3 117.0 -14.4 102.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.5000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 4 1.935 ==dist.below 75% Rinter,atoms 2 4 1.935 polariz.mol. 1 Ep,no-damp,at-field -28.31 -265.90 polariz.mol. 2 Ep,no-damp,at-field -10.99 -324.76 PIXEL,ec ep ed er et -46.7 -39.3 -15.4 97.1 -4.3 FF,e6 er e6r eqq etot -27.9 104.9 77.0 -12.6 64.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.6000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 4 2.031 ==dist.below 75% Rinter,atoms 2 4 2.031 polariz.mol. 1 Ep,no-damp,at-field -22.25 -265.50 polariz.mol. 2 Ep,no-damp,at-field -8.87 -128.04 PIXEL,ec ep ed er et -36.2 -31.1 -13.6 71.5 -9.4 FF,e6 er e6r eqq etot -21.7 71.7 50.0 -11.0 39.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.7000 0.0000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 4 2.126 ==dist.below 75% Rinter,atoms 2 4 2.126 polariz.mol. 1 Ep,no-damp,at-field -15.25 -116.88 polariz.mol. 2 Ep,no-damp,at-field -5.76 -54.19 PIXEL,ec ep ed er et -26.8 -21.0 -11.9 52.7 -7.0 FF,e6 er e6r eqq etot -17.1 48.9 31.8 -9.6 22.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.8000 0.0000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -10.12 -65.02 polariz.mol. 2 Ep,no-damp,at-field -3.36 -58.49 PIXEL,ec ep ed er et -21.0 -13.5 -10.4 36.7 -8.2 FF,e6 er e6r eqq etot -13.6 33.4 19.7 -8.4 11.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.9000 0.0000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -7.66 -71.65 polariz.mol. 2 Ep,no-damp,at-field -2.60 -29.60 PIXEL,ec ep ed er et -16.7 -10.3 -9.0 25.2 -10.7 FF,e6 er e6r eqq etot -11.0 22.7 11.8 -7.4 4.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.0000 0.0000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.48 -37.01 polariz.mol. 2 Ep,no-damp,at-field -1.78 -11.64 PIXEL,ec ep ed er et -12.7 -7.3 -7.8 18.1 -9.7 FF,e6 er e6r eqq etot -8.9 15.5 6.6 -6.5 0.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.2000 0.0000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.58 -16.27 polariz.mol. 2 Ep,no-damp,at-field -0.77 -2.85 PIXEL,ec ep ed er et -8.3 -3.4 -5.8 8.8 -8.6 FF,e6 er e6r eqq etot -6.0 7.2 1.1 -5.1 -4.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.4000 0.0000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.24 -4.06 polariz.mol. 2 Ep,no-damp,at-field -0.36 -0.64 PIXEL,ec ep ed er et -5.5 -1.6 -4.2 4.1 -7.3 FF,e6 er e6r eqq etot -4.2 3.3 -0.9 -4.1 -4.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.8000 0.0000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.34 -0.47 polariz.mol. 2 Ep,no-damp,at-field -0.10 -0.11 PIXEL,ec ep ed er et -3.0 -0.4 -2.3 0.8 -4.9 FF,e6 er e6r eqq etot -2.2 0.7 -1.5 -2.6 -4.1 PIXEL.II, may 2003 version acetylene-water dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4011 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 0.00000 -0.59999 -0.2587 1.25 1.77 3 4.00 0.00000 0.00000 0.59999 -0.2587 1.25 1.77 1 1.00 0.00000 0.00000 -1.65998 0.2587 0.39 1.10 1 1.00 0.00000 0.00000 1.65998 0.2587 0.39 1.10 == N.steps,original, condensed 4 84 84 120 21 21 30 == solutes,steps,vol, (A) 21 21 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 9.99820 remaining-pixels 9.99753 4874 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.6756E-03 0.0000E+00 == check renormalized total charges 10.000000 -10.000000 == Solvent ion. potential and charge 0.4921 0.00 == Solvent atoms 5 6.00 0.00000 0.00000 0.00000 -0.7560 0.80 1.58 1 1.00 0.00000 0.81649 0.57734 0.3780 0.39 1.10 1 1.00 0.00000 -0.81649 0.57734 0.3780 0.39 1.10 == N.steps,original, condensed 4 84 84 84 21 21 21 == solvents,steps,vol, (A) 21 21 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 7.99462 remaining-pixels 7.99410 2868 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.5216E-03 0.0000E+00 == check renormalized total charges 8.000000 -8.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.0600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 2 1 2.460 ==dist.below 75% Rinter,atoms 4 1 1.400 polariz.mol. 1 Ep,no-damp,at-field -42.07-1232.23 polariz.mol. 1 Ep,no-damp,at-field -67.86 -357.98 PIXEL,ec ep ed er et -130.2 -109.9 -11.7 314.5 62.7 FF,e6 er e6r eqq etot -75.0 396.4 321.4 -38.6 282.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.1600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 4 1 1.500 polariz.mol. 1 Ep,no-damp,at-field -21.85-1920.16 polariz.mol. 1 Ep,no-damp,at-field -41.01 -185.88 PIXEL,ec ep ed er et -95.9 -62.9 -10.5 214.9 45.6 FF,e6 er e6r eqq etot -51.8 248.3 196.5 -33.0 163.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.2600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 4 1 1.600 polariz.mol. 1 Ep,no-damp,at-field -16.88-1101.49 polariz.mol. 1 Ep,no-damp,at-field -27.43 -63.36 PIXEL,ec ep ed er et -73.2 -44.3 -9.3 145.3 18.4 FF,e6 er e6r eqq etot -36.8 155.8 119.0 -28.4 90.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.3600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 4 1 1.700 polariz.mol. 1 Ep,no-damp,at-field -14.01 -316.97 polariz.mol. 1 Ep,no-damp,at-field -19.37 -68.32 PIXEL,ec ep ed er et -57.9 -33.4 -8.3 102.9 3.3 FF,e6 er e6r eqq etot -26.8 97.8 71.1 -24.6 46.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.4600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 4 1 1.800 polariz.mol. 1 Ep,no-damp,at-field -8.55 -360.41 polariz.mol. 1 Ep,no-damp,at-field -11.88 -54.47 PIXEL,ec ep ed er et -44.0 -20.4 -7.3 72.7 1.0 FF,e6 er e6r eqq etot -19.9 61.5 41.7 -21.4 20.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.5600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 4 1 1.900 polariz.mol. 1 Ep,no-damp,at-field -6.12 -337.50 polariz.mol. 1 Ep,no-damp,at-field -7.42 -16.04 PIXEL,ec ep ed er et -33.7 -13.5 -6.4 48.3 -5.3 FF,e6 er e6r eqq etot -15.1 38.8 23.7 -18.7 5.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.6600 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 4 1 2.000 polariz.mol. 1 Ep,no-damp,at-field -5.13 -88.62 polariz.mol. 1 Ep,no-damp,at-field -5.30 -11.78 PIXEL,ec ep ed er et -27.2 -10.4 -5.5 31.7 -11.5 FF,e6 er e6r eqq etot -11.6 24.5 12.9 -16.5 -3.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.7600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.57 -63.54 polariz.mol. 1 Ep,no-damp,at-field -3.21 -12.70 PIXEL,ec ep ed er et -21.8 -6.8 -4.8 21.8 -11.5 FF,e6 er e6r eqq etot -9.0 15.5 6.4 -14.6 -8.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.8600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.52 -90.64 polariz.mol. 1 Ep,no-damp,at-field -1.92 -3.53 PIXEL,ec ep ed er et -17.4 -4.4 -4.1 15.1 -10.9 FF,e6 er e6r eqq etot -7.2 9.8 2.7 -12.9 -10.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.9600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.08 -22.63 polariz.mol. 1 Ep,no-damp,at-field -1.39 -2.06 PIXEL,ec ep ed er et -14.7 -3.5 -3.5 9.8 -11.9 FF,e6 er e6r eqq etot -5.7 6.2 0.5 -11.5 -11.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 4.0600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.60 -11.67 polariz.mol. 1 Ep,no-damp,at-field -0.87 -2.29 PIXEL,ec ep ed er et -12.4 -2.5 -3.0 6.2 -11.6 FF,e6 er e6r eqq etot -4.6 4.0 -0.7 -10.3 -11.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 4.2600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.99 -4.97 polariz.mol. 1 Ep,no-damp,at-field -0.40 -0.44 PIXEL,ec ep ed er et -9.2 -1.4 -2.2 2.8 -9.9 FF,e6 er e6r eqq etot -3.1 1.6 -1.5 -8.3 -9.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 4.4600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.64 -0.88 polariz.mol. 1 Ep,no-damp,at-field -0.20 -0.20 PIXEL,ec ep ed er et -7.1 -0.8 -1.6 1.1 -8.4 FF,e6 er e6r eqq etot -2.2 0.7 -1.5 -6.8 -8.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 4.8600 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.31 -0.31 polariz.mol. 1 Ep,no-damp,at-field -0.07 -0.07 PIXEL,ec ep ed er et -4.7 -0.4 -0.8 0.2 -5.8 FF,e6 er e6r eqq etot -1.1 0.1 -1.0 -4.7 -5.7 PIXEL.II, may 2003 version benzene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3332 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -1.39107 0.00000 0.00000 -0.1120 1.25 1.77 3 4.00 -0.69705 1.20775 0.00000 -0.1120 1.25 1.77 3 4.00 0.68996 1.19947 0.01440 -0.1120 1.25 1.77 3 4.00 1.39107 0.00000 0.00000 -0.1120 1.25 1.77 3 4.00 0.69705 -1.20775 0.00000 -0.1120 1.25 1.77 3 4.00 -0.68996 -1.19947 -0.01440 -0.1120 1.25 1.77 1 1.00 -2.47098 -0.00405 0.01117 0.1120 0.39 1.10 1 1.00 -1.23511 2.14412 -0.01113 0.1120 0.39 1.10 1 1.00 1.23018 2.13438 0.03702 0.1120 0.39 1.10 1 1.00 2.47098 0.00405 -0.01117 0.1120 0.39 1.10 1 1.00 1.23511 -2.14412 0.01113 0.1120 0.39 1.10 1 1.00 -1.23009 -2.13436 -0.03699 0.1120 0.39 1.10 == N.steps,original, condensed 4 120 120 84 30 30 21 == solutes,steps,vol, (A) 30 30 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 29.99469 remaining-pixels 29.99361 9485 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1075E-02 0.0000E+00 == check renormalized total charges 30.000000 -30.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.5000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.500 ==dist.below 75% Rinter,atoms 2 2 2.500 ==dist.below 75% Rinter,atoms 3 3 2.500 ==dist.below 75% Rinter,atoms 4 4 2.500 ==dist.below 75% Rinter,atoms 5 5 2.500 ==dist.below 75% Rinter,atoms 6 6 2.500 polariz.mol. 1 Ep,no-damp,at-field -66.24-1353.54 polariz.mol. 2 Ep,no-damp,at-field -66.24-1353.56 PIXEL,ec ep ed er et -235.9 -132.5 -114.6 558.2 75.3 FF,e6 er e6r eqq etot -163.3 415.0 251.7 17.0 268.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.6000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.600 ==dist.below 75% Rinter,atoms 2 2 2.600 ==dist.below 75% Rinter,atoms 3 3 2.600 ==dist.below 75% Rinter,atoms 4 4 2.600 ==dist.below 75% Rinter,atoms 5 5 2.600 ==dist.below 75% Rinter,atoms 6 6 2.600 polariz.mol. 1 Ep,no-damp,at-field -46.28 -971.58 polariz.mol. 2 Ep,no-damp,at-field -46.28 -971.59 PIXEL,ec ep ed er et -164.9 -92.6 -100.7 396.9 38.8 FF,e6 er e6r eqq etot -135.1 298.2 163.2 15.4 178.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -25.64 -497.29 polariz.mol. 2 Ep,no-damp,at-field -25.64 -497.30 PIXEL,ec ep ed er et -104.9 -51.3 -88.2 277.9 33.5 FF,e6 er e6r eqq etot -112.4 214.2 101.8 14.0 115.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -21.00 -282.14 polariz.mol. 2 Ep,no-damp,at-field -21.00 -282.14 PIXEL,ec ep ed er et -73.5 -42.0 -77.0 202.5 10.0 FF,e6 er e6r eqq etot -94.2 153.8 59.6 12.7 72.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -14.91 -183.29 polariz.mol. 2 Ep,no-damp,at-field -14.91 -183.29 PIXEL,ec ep ed er et -49.0 -29.8 -66.9 148.0 2.2 FF,e6 er e6r eqq etot -79.4 110.4 31.0 11.6 42.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -8.43 -98.78 polariz.mol. 2 Ep,no-damp,at-field -8.43 -98.78 PIXEL,ec ep ed er et -29.0 -16.9 -58.1 102.1 -1.9 FF,e6 er e6r eqq etot -67.2 79.2 12.0 10.6 22.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.1000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -6.29 -38.86 polariz.mol. 2 Ep,no-damp,at-field -6.29 -38.86 PIXEL,ec ep ed er et -17.6 -12.6 -50.2 69.2 -11.2 FF,e6 er e6r eqq etot -57.2 56.8 -0.4 9.7 9.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.2000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -4.56 -16.60 polariz.mol. 2 Ep,no-damp,at-field -4.56 -16.60 PIXEL,ec ep ed er et -10.2 -9.1 -43.4 49.1 -13.6 FF,e6 er e6r eqq etot -48.9 40.7 -8.2 8.8 0.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.3000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.78 -6.85 polariz.mol. 2 Ep,no-damp,at-field -2.78 -6.85 PIXEL,ec ep ed er et -4.3 -5.6 -37.4 35.0 -12.3 FF,e6 er e6r eqq etot -42.0 29.2 -12.8 8.1 -4.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.4000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.98 -3.67 polariz.mol. 2 Ep,no-damp,at-field -1.98 -3.67 PIXEL,ec ep ed er et -0.8 -4.0 -32.3 23.5 -13.6 FF,e6 er e6r eqq etot -36.2 20.9 -15.3 7.4 -7.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.52 -2.20 polariz.mol. 2 Ep,no-damp,at-field -1.52 -2.20 PIXEL,ec ep ed er et 0.9 -3.0 -27.8 15.5 -14.5 FF,e6 er e6r eqq etot -31.3 15.0 -16.3 6.8 -9.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.6000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.07 -1.24 polariz.mol. 2 Ep,no-damp,at-field -1.07 -1.23 PIXEL,ec ep ed er et 2.3 -2.1 -24.0 10.7 -13.1 FF,e6 er e6r eqq etot -27.2 10.7 -16.5 6.3 -10.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.80 -0.84 polariz.mol. 2 Ep,no-damp,at-field -0.80 -0.84 PIXEL,ec ep ed er et 3.2 -1.6 -20.7 7.4 -11.7 FF,e6 er e6r eqq etot -23.7 7.7 -16.0 5.8 -10.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.66 -0.68 polariz.mol. 2 Ep,no-damp,at-field -0.65 -0.67 PIXEL,ec ep ed er et 3.3 -1.3 -17.8 4.8 -10.9 FF,e6 er e6r eqq etot -20.7 5.5 -15.2 5.3 -9.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.52 -0.53 polariz.mol. 2 Ep,no-damp,at-field -0.52 -0.53 PIXEL,ec ep ed er et 3.5 -1.0 -15.4 3.1 -9.9 FF,e6 er e6r eqq etot -18.1 3.9 -14.2 4.9 -9.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.44 -0.44 polariz.mol. 2 Ep,no-damp,at-field -0.44 -0.44 PIXEL,ec ep ed er et 3.5 -0.9 -13.3 2.1 -8.6 FF,e6 er e6r eqq etot -16.0 2.8 -13.1 4.5 -8.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.2000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.33 -0.33 polariz.mol. 2 Ep,no-damp,at-field -0.33 -0.33 PIXEL,ec ep ed er et 3.2 -0.7 -10.0 0.9 -6.5 FF,e6 er e6r eqq etot -12.4 1.4 -11.0 3.8 -7.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.4000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.25 -0.25 polariz.mol. 2 Ep,no-damp,at-field -0.25 -0.25 PIXEL,ec ep ed er et 2.9 -0.5 -7.6 0.4 -4.8 FF,e6 er e6r eqq etot -9.8 0.7 -9.0 3.3 -5.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.15 -0.15 polariz.mol. 2 Ep,no-damp,at-field -0.15 -0.15 PIXEL,ec ep ed er et 2.2 -0.3 -4.5 0.1 -2.5 FF,e6 er e6r eqq etot -6.2 0.2 -6.0 2.4 -3.6 PIXEL.II, may 2003 version benzene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3332 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -1.39107 0.00000 0.00000 -0.1120 1.25 1.77 3 4.00 -0.69705 1.20775 0.00000 -0.1120 1.25 1.77 3 4.00 0.68996 1.19947 0.01440 -0.1120 1.25 1.77 3 4.00 1.39107 0.00000 0.00000 -0.1120 1.25 1.77 3 4.00 0.69705 -1.20775 0.00000 -0.1120 1.25 1.77 3 4.00 -0.68996 -1.19947 -0.01440 -0.1120 1.25 1.77 1 1.00 -2.47098 -0.00405 0.01117 0.1120 0.39 1.10 1 1.00 -1.23511 2.14412 -0.01113 0.1120 0.39 1.10 1 1.00 1.23018 2.13438 0.03702 0.1120 0.39 1.10 1 1.00 2.47098 0.00405 -0.01117 0.1120 0.39 1.10 1 1.00 1.23511 -2.14412 0.01113 0.1120 0.39 1.10 1 1.00 -1.23009 -2.13436 -0.03699 0.1120 0.39 1.10 == N.steps,original, condensed 4 120 120 84 30 30 21 == solutes,steps,vol, (A) 30 30 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 29.99469 remaining-pixels 29.99361 9485 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1075E-02 0.0000E+00 == check renormalized total charges 30.000000 -30.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.7000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 6 2.597 ==dist.below 75% Rinter,atoms 1 12 1.574 ==dist.below 75% Rinter,atoms 2 12 2.026 ==dist.below 75% Rinter,atoms 3 11 2.034 ==dist.below 75% Rinter,atoms 4 5 2.587 ==dist.below 75% Rinter,atoms 4 11 1.564 ==dist.below 75% Rinter,atoms 5 11 2.035 ==dist.below 75% Rinter,atoms 6 12 2.078 polariz.mol. 1 Ep,no-damp,at-field -114.72-1310.83 polariz.mol. 2 Ep,no-damp,at-field -106.65-1761.54 PIXEL,ec ep ed er et -218.9 -221.4 -71.7 620.2 108.2 FF,e6 er e6r eqq etot -165.4 671.2 505.8 -5.6 500.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.9000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 12 1.773 ==dist.below 75% Rinter,atoms 4 11 1.763 polariz.mol. 1 Ep,no-damp,at-field -61.29 -536.85 polariz.mol. 2 Ep,no-damp,at-field -51.73-1091.35 PIXEL,ec ep ed er et -130.0 -113.0 -57.1 328.4 28.3 FF,e6 er e6r eqq etot -101.6 322.0 220.4 -4.5 215.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.1000 90.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 12 1.973 ==dist.below 75% Rinter,atoms 4 11 1.962 polariz.mol. 1 Ep,no-damp,at-field -30.54 -309.18 polariz.mol. 2 Ep,no-damp,at-field -19.87 -422.48 PIXEL,ec ep ed er et -69.6 -50.4 -44.6 185.1 20.4 FF,e6 er e6r eqq etot -66.2 154.5 88.4 -3.7 84.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.3000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -13.88 -101.37 polariz.mol. 2 Ep,no-damp,at-field -11.56 -107.59 PIXEL,ec ep ed er et -36.1 -25.4 -34.4 92.6 -3.4 FF,e6 er e6r eqq etot -45.0 74.2 29.2 -3.1 26.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.5000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -6.94 -44.57 polariz.mol. 2 Ep,no-damp,at-field -4.66 -58.20 PIXEL,ec ep ed er et -19.6 -11.6 -26.1 49.5 -7.8 FF,e6 er e6r eqq etot -31.6 35.6 4.0 -2.6 1.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.7000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.01 -18.66 polariz.mol. 2 Ep,no-damp,at-field -2.05 -7.63 PIXEL,ec ep ed er et -9.8 -5.1 -19.7 23.3 -11.3 FF,e6 er e6r eqq etot -22.7 17.1 -5.6 -2.2 -7.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.9000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.36 -5.54 polariz.mol. 2 Ep,no-damp,at-field -1.15 -2.27 PIXEL,ec ep ed er et -5.5 -2.5 -14.8 11.8 -10.9 FF,e6 er e6r eqq etot -16.7 8.2 -8.5 -1.8 -10.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 5.1000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.56 -2.20 polariz.mol. 2 Ep,no-damp,at-field -0.53 -0.62 PIXEL,ec ep ed er et -3.2 -1.1 -11.0 5.2 -10.1 FF,e6 er e6r eqq etot -12.5 4.0 -8.6 -1.5 -10.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 5.3000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.24 -0.43 polariz.mol. 2 Ep,no-damp,at-field -0.32 -0.33 PIXEL,ec ep ed er et -2.0 -0.6 -8.3 2.5 -8.4 FF,e6 er e6r eqq etot -9.5 1.9 -7.6 -1.3 -9.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 5.5000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.12 -0.13 polariz.mol. 2 Ep,no-damp,at-field -0.22 -0.22 PIXEL,ec ep ed er et -1.5 -0.3 -6.2 1.0 -7.0 FF,e6 er e6r eqq etot -7.4 0.9 -6.4 -1.1 -7.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 5.7000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.06 -0.06 polariz.mol. 2 Ep,no-damp,at-field -0.16 -0.16 PIXEL,ec ep ed er et -1.2 -0.2 -4.7 0.5 -5.6 FF,e6 er e6r eqq etot -5.8 0.4 -5.3 -1.0 -6.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 5.9000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.04 -0.04 polariz.mol. 2 Ep,no-damp,at-field -0.12 -0.12 PIXEL,ec ep ed er et -1.0 -0.2 -3.6 0.2 -4.5 FF,e6 er e6r eqq etot -4.5 0.2 -4.3 -0.8 -5.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 6.1000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.03 -0.03 polariz.mol. 2 Ep,no-damp,at-field -0.09 -0.09 PIXEL,ec ep ed er et -0.8 -0.1 -2.7 0.1 -3.6 FF,e6 er e6r eqq etot -3.6 0.1 -3.5 -0.7 -4.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 6.3000 90.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.02 -0.02 polariz.mol. 2 Ep,no-damp,at-field -0.07 -0.07 PIXEL,ec ep ed er et -0.7 -0.1 -2.1 0.0 -2.9 FF,e6 er e6r eqq etot -2.9 0.1 -2.9 -0.6 -3.5 PIXEL.II, may 2003 version benzene-hexafluorobenzene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3295 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -1.39107 0.00000 0.00000 -0.1000 1.25 1.77 3 4.00 -0.69705 1.20775 0.00000 -0.1000 1.25 1.77 3 4.00 0.68996 1.19947 0.01440 -0.1000 1.25 1.77 3 4.00 1.39107 0.00000 0.00000 -0.1000 1.25 1.77 3 4.00 0.69705 -1.20775 0.00000 -0.1000 1.25 1.77 3 4.00 -0.68996 -1.19947 -0.01440 -0.1000 1.25 1.77 1 1.00 -2.47098 -0.00405 0.01117 0.1000 0.39 1.10 1 1.00 -1.23511 2.14412 -0.01113 0.1000 0.39 1.10 1 1.00 1.23018 2.13438 0.03702 0.1000 0.39 1.10 1 1.00 2.47098 0.00405 -0.01117 0.1000 0.39 1.10 1 1.00 1.23511 -2.14412 0.01113 0.1000 0.39 1.10 1 1.00 -1.23009 -2.13436 -0.03699 0.1000 0.39 1.10 == N.steps,original, condensed 4 120 120 84 30 30 21 == solutes,steps,vol, (A) 30 30 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 29.99469 remaining-pixels 29.99361 9485 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1075E-02 0.0000E+00 == check renormalized total charges 30.000000 -30.000000 == Solvent ion. potential and charge 0.3770 0.00 == Solvent atoms 3 4.00 -1.35625 0.00000 0.00000 0.1000 1.25 1.77 3 4.00 -0.65742 1.17526 0.00000 0.1000 1.25 1.77 3 4.00 0.72531 1.18433 0.00073 0.1000 1.25 1.77 3 4.00 1.35625 0.00000 0.00000 0.1000 1.25 1.77 3 4.00 0.62193 -1.16072 0.00221 0.1000 1.25 1.77 3 4.00 -0.74228 -1.17641 0.00024 0.1000 1.25 1.77 6 7.00 -2.69206 -0.01060 0.01555 -0.1000 0.41 1.46 6 7.00 -1.27582 2.30864 -0.00189 -0.1000 0.41 1.46 6 7.00 1.39954 2.32857 -0.00649 -0.1000 0.41 1.46 6 7.00 2.66615 0.00735 0.00908 -0.1000 0.41 1.46 6 7.00 1.24908 -2.30590 0.00853 -0.1000 0.41 1.46 6 7.00 -1.42804 -2.32636 0.01757 -0.1000 0.41 1.46 == N.steps,original, condensed 4 132 132 84 33 33 21 == solvents,steps,vol, (A) 33 33 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 65.96475 remaining-pixels 65.96396 8655 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.7865E-03 0.0000E+00 == check renormalized total charges 66.000000 -66.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 2.5000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.500 ==dist.below 75% Rinter,atoms 2 2 2.501 ==dist.below 75% Rinter,atoms 3 3 2.487 ==dist.below 75% Rinter,atoms 4 4 2.500 ==dist.below 75% Rinter,atoms 5 5 2.504 ==dist.below 75% Rinter,atoms 6 6 2.515 polariz.mol. 1 Ep,no-damp,at-field -85.76-1787.87 polariz.mol. 1 Ep,no-damp,at-field -86.84-1005.00 PIXEL,ec ep ed er et -250.7 -172.6 -120.8 566.1 22.0 FF,e6 er e6r eqq etot -181.2 439.9 258.6 -16.0 242.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 2.6000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.600 ==dist.below 75% Rinter,atoms 2 2 2.601 ==dist.below 75% Rinter,atoms 3 3 2.587 ==dist.below 75% Rinter,atoms 4 4 2.600 ==dist.below 75% Rinter,atoms 5 5 2.604 ==dist.below 75% Rinter,atoms 6 6 2.615 polariz.mol. 1 Ep,no-damp,at-field -58.92-1245.09 polariz.mol. 1 Ep,no-damp,at-field -55.21 -609.81 PIXEL,ec ep ed er et -175.6 -114.1 -106.2 397.6 1.6 FF,e6 er e6r eqq etot -150.3 316.1 165.8 -14.6 151.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 2.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -37.68 -740.45 polariz.mol. 1 Ep,no-damp,at-field -34.31 -572.94 PIXEL,ec ep ed er et -126.2 -72.0 -92.9 274.8 -16.3 FF,e6 er e6r eqq etot -125.5 227.0 101.5 -13.3 88.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 2.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -27.70 -330.43 polariz.mol. 1 Ep,no-damp,at-field -26.27 -233.99 PIXEL,ec ep ed er et -88.9 -54.0 -81.0 198.0 -25.8 FF,e6 er e6r eqq etot -105.4 163.0 57.6 -12.1 45.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 2.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -19.11 -192.04 polariz.mol. 1 Ep,no-damp,at-field -17.42 -119.48 PIXEL,ec ep ed er et -61.6 -36.5 -70.4 143.2 -25.3 FF,e6 er e6r eqq etot -89.0 117.0 27.9 -11.0 16.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -11.80 -110.90 polariz.mol. 1 Ep,no-damp,at-field -10.23 -106.89 PIXEL,ec ep ed er et -44.0 -22.0 -61.0 97.7 -29.4 FF,e6 er e6r eqq etot -75.6 83.9 8.3 -10.1 -1.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.1000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -8.37 -43.93 polariz.mol. 1 Ep,no-damp,at-field -7.45 -36.92 PIXEL,ec ep ed er et -31.7 -15.8 -52.7 65.5 -34.8 FF,e6 er e6r eqq etot -64.5 60.2 -4.3 -9.2 -13.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.2000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.80 -18.63 polariz.mol. 1 Ep,no-damp,at-field -5.14 -14.80 PIXEL,ec ep ed er et -22.5 -10.9 -45.5 45.9 -33.1 FF,e6 er e6r eqq etot -55.3 43.1 -12.1 -8.5 -20.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.3000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.60 -8.10 polariz.mol. 1 Ep,no-damp,at-field -3.07 -6.41 PIXEL,ec ep ed er et -16.6 -6.7 -39.3 32.4 -30.1 FF,e6 er e6r eqq etot -47.6 30.9 -16.7 -7.8 -24.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.4000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.52 -4.44 polariz.mol. 1 Ep,no-damp,at-field -2.20 -3.50 PIXEL,ec ep ed er et -12.7 -4.7 -33.8 21.5 -29.8 FF,e6 er e6r eqq etot -41.1 22.1 -18.9 -7.1 -26.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.81 -2.56 polariz.mol. 1 Ep,no-damp,at-field -1.62 -2.03 PIXEL,ec ep ed er et -9.8 -3.4 -29.1 14.0 -28.3 FF,e6 er e6r eqq etot -35.6 15.8 -19.8 -6.6 -26.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.6000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.22 -1.42 polariz.mol. 1 Ep,no-damp,at-field -1.09 -1.19 PIXEL,ec ep ed er et -7.9 -2.3 -25.1 9.6 -25.7 FF,e6 er e6r eqq etot -31.0 11.3 -19.6 -6.0 -25.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.90 -0.97 polariz.mol. 1 Ep,no-damp,at-field -0.82 -0.85 PIXEL,ec ep ed er et -6.5 -1.7 -21.6 6.6 -23.3 FF,e6 er e6r eqq etot -27.0 8.1 -18.9 -5.6 -24.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 3.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.70 -0.73 polariz.mol. 1 Ep,no-damp,at-field -0.65 -0.66 PIXEL,ec ep ed er et -5.5 -1.4 -18.7 4.3 -21.2 FF,e6 er e6r eqq etot -23.7 5.8 -17.9 -5.1 -23.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 4.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.44 -0.44 polariz.mol. 1 Ep,no-damp,at-field -0.44 -0.44 PIXEL,ec ep ed er et -4.2 -0.9 -13.9 1.8 -17.2 FF,e6 er e6r eqq etot -18.3 3.0 -15.3 -4.4 -19.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 1 0.0000 0.0000 4.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.21 -0.21 polariz.mol. 1 Ep,no-damp,at-field -0.22 -0.22 PIXEL,ec ep ed er et -2.7 -0.4 -7.0 0.2 -9.9 FF,e6 er e6r eqq etot -10.1 0.6 -9.5 -3.0 -12.5 PIXEL.II, may 2003 version dichlorobenzene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3350 0.00 == Solute atoms Z x,y,z charge polar. vdW R 10 7.00 -0.00056 0.00363 3.09817 -0.0999 2.30 1.76 3 4.00 0.01526 -0.00343 1.35996 0.0063 1.25 1.77 3 4.00 -0.00397 1.20942 0.68855 -0.0730 1.25 1.77 3 4.00 -0.00405 -1.22807 0.69640 -0.0839 1.25 1.77 3 4.00 0.00405 1.22807 -0.69640 -0.0667 1.25 1.77 3 4.00 0.00397 -1.20942 -0.68855 -0.0558 1.25 1.77 3 4.00 -0.01526 0.00343 -1.35996 -0.0104 1.25 1.77 10 7.00 0.00056 -0.00363 -3.09817 -0.0979 2.30 1.76 1 1.00 -0.02512 2.13588 1.24316 0.1178 0.39 1.10 1 1.00 -0.02455 -2.15947 1.24270 0.1256 0.39 1.10 1 1.00 0.02455 2.15947 -1.24270 0.1227 0.39 1.10 1 1.00 0.02512 -2.13588 -1.24316 0.1150 0.39 1.10 == N.steps,original, condensed 4 96 120 168 24 30 42 == solutes,steps,vol, (A) 24 30 42 0.3200 0.3200 0.3200 0.03277 == no. electrons 41.98664 remaining-pixels 41.98519 12366 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1451E-02 0.0000E+00 == check renormalized total charges 42.000000 -42.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 8.5000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 8 2.304 polariz.mol. 1 Ep,no-damp,at-field -54.01-1371.69 polariz.mol. 2 Ep,no-damp,at-field -54.02-1371.76 PIXEL,ec ep ed er et -95.1 -108.0 -24.1 271.4 44.1 FF,e6 er e6r eqq etot -43.1 176.9 133.8 2.3 136.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 8.6000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 8 2.404 polariz.mol. 1 Ep,no-damp,at-field -41.46 -838.28 polariz.mol. 2 Ep,no-damp,at-field -41.46 -838.31 PIXEL,ec ep ed er et -70.6 -82.9 -21.6 190.4 15.4 FF,e6 er e6r eqq etot -33.9 124.4 90.5 2.1 92.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 8.7000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 8 2.504 polariz.mol. 1 Ep,no-damp,at-field -26.15 -608.63 polariz.mol. 2 Ep,no-damp,at-field -26.15 -608.65 PIXEL,ec ep ed er et -48.4 -52.3 -19.2 132.1 12.2 FF,e6 er e6r eqq etot -26.9 87.5 60.6 1.9 62.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 8.8000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 8 2.604 polariz.mol. 1 Ep,no-damp,at-field -15.13 -373.04 polariz.mol. 2 Ep,no-damp,at-field -15.13 -373.05 PIXEL,ec ep ed er et -29.7 -30.3 -16.9 95.8 18.9 FF,e6 er e6r eqq etot -21.6 61.5 39.9 1.8 41.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 8.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -12.18 -216.41 polariz.mol. 2 Ep,no-damp,at-field -12.18 -216.41 PIXEL,ec ep ed er et -21.9 -24.4 -14.9 69.7 8.5 FF,e6 er e6r eqq etot -17.5 43.3 25.7 1.7 27.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -7.83 -145.99 polariz.mol. 2 Ep,no-damp,at-field -7.83 -145.99 PIXEL,ec ep ed er et -14.6 -15.7 -13.0 47.9 4.7 FF,e6 er e6r eqq etot -14.3 30.4 16.1 1.5 17.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.1000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -4.48 -88.92 polariz.mol. 2 Ep,no-damp,at-field -4.48 -88.92 PIXEL,ec ep ed er et -8.5 -9.0 -11.3 32.5 3.8 FF,e6 er e6r eqq etot -11.8 21.4 9.6 1.4 11.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.2000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.46 -44.58 polariz.mol. 2 Ep,no-damp,at-field -3.46 -44.59 PIXEL,ec ep ed er et -5.6 -6.9 -9.8 23.2 0.8 FF,e6 er e6r eqq etot -9.8 15.1 5.2 1.3 6.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.3000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.26 -19.78 polariz.mol. 2 Ep,no-damp,at-field -2.26 -19.78 PIXEL,ec ep ed er et -3.4 -4.5 -8.5 16.5 0.1 FF,e6 er e6r eqq etot -8.2 10.6 2.3 1.2 3.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.4000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.28 -8.49 polariz.mol. 2 Ep,no-damp,at-field -1.28 -8.49 PIXEL,ec ep ed er et -1.6 -2.6 -7.3 11.1 -0.4 FF,e6 er e6r eqq etot -6.9 7.4 0.5 1.2 1.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.92 -4.31 polariz.mol. 2 Ep,no-damp,at-field -0.92 -4.31 PIXEL,ec ep ed er et -0.8 -1.8 -6.3 7.4 -1.5 FF,e6 er e6r eqq etot -5.9 5.2 -0.7 1.1 0.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.6000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.62 -2.05 polariz.mol. 2 Ep,no-damp,at-field -0.62 -2.05 PIXEL,ec ep ed er et -0.3 -1.2 -5.4 5.1 -1.7 FF,e6 er e6r eqq etot -5.0 3.7 -1.3 1.0 -0.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.34 -0.85 polariz.mol. 2 Ep,no-damp,at-field -0.34 -0.85 PIXEL,ec ep ed er et 0.1 -0.7 -4.6 3.6 -1.6 FF,e6 er e6r eqq etot -4.3 2.6 -1.7 0.9 -0.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.22 -0.42 polariz.mol. 2 Ep,no-damp,at-field -0.22 -0.42 PIXEL,ec ep ed er et 0.3 -0.4 -4.0 2.3 -1.7 FF,e6 er e6r eqq etot -3.7 1.8 -1.9 0.9 -1.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 9.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.15 -0.22 polariz.mol. 2 Ep,no-damp,at-field -0.15 -0.22 PIXEL,ec ep ed er et 0.4 -0.3 -3.4 1.5 -1.8 FF,e6 er e6r eqq etot -3.2 1.3 -1.9 0.8 -1.1 PIXEL.II, may 2003 version formic acid dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4632 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.54019 0.00000 0.00000 0.5653 1.05 1.77 18 6.00 1.15507 1.15451 0.00000 -0.5561 0.80 1.58 17 6.00 1.11491 -1.07792 -0.00050 -0.4947 0.80 1.58 26 1.00 2.13747 0.97318 -0.04630 0.4387 0.39 1.10 1 1.00 -0.54019 0.00000 0.00000 0.0468 0.39 1.10 == N.steps,original, condensed 4 96 108 84 24 27 21 == solutes,steps,vol, (A) 24 27 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 17.99346 remaining-pixels 17.99280 4643 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.6586E-03 0.0000E+00 == check renormalized total charges 18.000000 -18.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.4400 0.0000 0.0000 0.00 0.00 180.00 ==dist.below 75% Rinter,atoms 3 4 1.193 ==dist.below 75% Rinter,atoms 4 3 1.193 polariz.mol. 1 Ep,no-damp,at-field -208.01******** polariz.mol. 2 Ep,no-damp,at-field -208.01******** PIXEL,ec ep ed er et -393.0 -416.0 -36.2 975.7 130.4 FF,e6 er e6r eqq etot -661.5 1767.1 1105.7 -127.2 978.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.5400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -137.43-2447.42 polariz.mol. 2 Ep,no-damp,at-field -137.43-2447.42 PIXEL,ec ep ed er et -296.4 -274.9 -32.8 661.3 57.2 FF,e6 er e6r eqq etot -421.3 803.6 382.3 -106.0 276.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.6400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -106.20-1334.51 polariz.mol. 2 Ep,no-damp,at-field -106.20-1334.51 PIXEL,ec ep ed er et -238.7 -212.4 -29.5 469.6 -11.0 FF,e6 er e6r eqq etot -279.0 381.8 102.9 -88.8 14.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.7400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -71.95-2177.51 polariz.mol. 2 Ep,no-damp,at-field -71.95-2177.51 PIXEL,ec ep ed er et -193.4 -143.9 -26.4 334.3 -29.4 FF,e6 er e6r eqq etot -191.1 192.4 1.3 -74.8 -73.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.8400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -47.04 -675.17 polariz.mol. 2 Ep,no-damp,at-field -47.04 -675.17 PIXEL,ec ep ed er et -147.2 -94.1 -23.5 224.3 -40.5 FF,e6 er e6r eqq etot -134.8 104.0 -30.8 -63.2 -94.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.9400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -36.01 -319.64 polariz.mol. 2 Ep,no-damp,at-field -36.01 -319.64 PIXEL,ec ep ed er et -117.6 -72.0 -20.8 148.3 -62.1 FF,e6 er e6r eqq etot -97.6 60.4 -37.1 -53.6 -90.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.0400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -25.57 -428.14 polariz.mol. 2 Ep,no-damp,at-field -25.57 -428.14 PIXEL,ec ep ed er et -94.5 -51.1 -18.3 103.1 -60.8 FF,e6 er e6r eqq etot -72.2 37.6 -34.7 -45.6 -80.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.1400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -17.24 -200.15 polariz.mol. 2 Ep,no-damp,at-field -17.24 -200.15 PIXEL,ec ep ed er et -73.9 -34.5 -16.0 72.0 -52.4 FF,e6 er e6r eqq etot -54.6 24.6 -29.9 -38.9 -68.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.5400 0.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -5.02 -17.42 polariz.mol. 2 Ep,no-damp,at-field -5.02 -17.42 PIXEL,ec ep ed er et -32.7 -10.0 -9.0 14.1 -37.5 FF,e6 er e6r eqq etot -20.7 6.0 -14.7 -21.2 -35.8 PIXEL.II, may 2003 version formamide dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4087 0.00 == Solute atoms Z x,y,z charge polar. vdW R 17 6.00 -1.37158 1.01447 0.00000 -0.5183 0.80 1.58 20 5.00 0.65857 0.00000 0.00000 -0.8814 0.88 1.64 3 4.00 -0.65857 0.00000 0.00000 0.5955 1.05 1.77 28 1.00 1.14534 -0.87198 -0.04733 0.3884 0.39 1.10 28 1.00 1.15684 0.86613 0.03896 0.4222 0.39 1.10 1 1.00 -1.15611 -0.95868 -0.00011 -0.0064 0.39 1.10 == N.steps,original, condensed 4 108 96 84 27 24 21 == solutes,steps,vol, (A) 27 24 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 17.99318 remaining-pixels 17.99246 5195 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.7256E-03 0.0000E+00 == check renormalized total charges 18.000000 -18.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.3000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -80.72-1793.45 polariz.mol. 2 Ep,no-damp,at-field -80.72-1793.45 PIXEL,ec ep ed er et -240.3 -161.4 -25.4 486.0 58.8 FF,e6 er e6r eqq etot -267.0 502.0 235.0 -102.5 132.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.5000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -33.29-1015.20 polariz.mol. 2 Ep,no-damp,at-field -33.29-1015.20 PIXEL,ec ep ed er et -142.1 -66.6 -20.1 217.0 -11.9 FF,e6 er e6r eqq etot -131.9 129.2 -2.8 -78.4 -81.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.7000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -18.73 -267.84 polariz.mol. 2 Ep,no-damp,at-field -18.73 -267.84 PIXEL,ec ep ed er et -94.8 -37.5 -15.6 105.3 -42.6 FF,e6 er e6r eqq etot -71.8 38.3 -33.5 -61.0 -94.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 3.9000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -9.30 -92.90 polariz.mol. 2 Ep,no-damp,at-field -9.30 -92.90 PIXEL,ec ep ed er et -63.4 -18.6 -11.9 44.2 -49.7 FF,e6 er e6r eqq etot -42.1 13.5 -28.7 -48.2 -76.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.0000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -6.96 -42.35 polariz.mol. 2 Ep,no-damp,at-field -6.96 -42.35 PIXEL,ec ep ed er et -53.7 -13.9 -10.3 30.0 -47.9 FF,e6 er e6r eqq etot -33.0 8.5 -24.5 -43.1 -67.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.1000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -4.86 -36.14 polariz.mol. 2 Ep,no-damp,at-field -4.86 -36.14 PIXEL,ec ep ed er et -45.4 -9.7 -8.9 20.3 -43.8 FF,e6 er e6r eqq etot -26.2 5.5 -20.7 -38.6 -59.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.2000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -3.72 -12.39 polariz.mol. 2 Ep,no-damp,at-field -3.72 -12.39 PIXEL,ec ep ed er et -39.1 -7.4 -7.7 12.8 -41.4 FF,e6 er e6r eqq etot -21.1 3.7 -17.4 -34.7 -52.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.3000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -2.93 -5.81 polariz.mol. 2 Ep,no-damp,at-field -2.93 -5.81 PIXEL,ec ep ed er et -34.3 -5.9 -6.6 8.0 -38.8 FF,e6 er e6r eqq etot -17.2 2.5 -14.7 -31.3 -45.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.4000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -2.25 -2.99 polariz.mol. 2 Ep,no-damp,at-field -2.25 -2.99 PIXEL,ec ep ed er et -30.2 -4.5 -5.6 5.2 -35.1 FF,e6 er e6r eqq etot -14.1 1.7 -12.4 -28.3 -40.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.5000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -1.77 -1.96 polariz.mol. 2 Ep,no-damp,at-field -1.77 -1.96 PIXEL,ec ep ed er et -26.8 -3.5 -4.8 3.4 -31.7 FF,e6 er e6r eqq etot -11.7 1.2 -10.5 -25.6 -36.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.6000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -1.44 -1.52 polariz.mol. 2 Ep,no-damp,at-field -1.44 -1.52 PIXEL,ec ep ed er et -24.0 -2.9 -4.1 2.1 -29.0 FF,e6 er e6r eqq etot -9.7 0.8 -8.9 -23.2 -32.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.7000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -1.17 -1.19 polariz.mol. 2 Ep,no-damp,at-field -1.17 -1.19 PIXEL,ec ep ed er et -21.6 -2.3 -3.5 1.3 -26.3 FF,e6 er e6r eqq etot -8.2 0.6 -7.6 -21.1 -28.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.8000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -0.97 -0.98 polariz.mol. 2 Ep,no-damp,at-field -0.97 -0.98 PIXEL,ec ep ed er et -19.5 -1.9 -3.0 0.8 -23.7 FF,e6 er e6r eqq etot -6.9 0.4 -6.5 -19.2 -25.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 4.9000 0.0000 0.00 0.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -0.81 -0.81 polariz.mol. 2 Ep,no-damp,at-field -0.81 -0.81 PIXEL,ec ep ed er et -17.8 -1.6 -2.6 0.5 -21.5 FF,e6 er e6r eqq etot -5.9 0.3 -5.6 -17.5 -23.1 PIXEL.II, may 2003 version guanine-cytosine dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.2942 0.00 == Solute atoms Z x,y,z charge polar. vdW R 4 5.00 2.32407 0.49049 0.00000 -0.7208 0.88 1.64 3 4.00 2.22217 -0.88839 0.00000 0.7836 1.25 1.77 4 5.00 1.07868 -1.50668 0.00000 -0.7056 0.88 1.64 3 4.00 0.00000 -0.68499 0.00000 0.5728 1.25 1.77 3 4.00 0.00000 0.68499 0.00000 0.0634 1.25 1.77 3 4.00 1.23408 1.40998 0.00000 0.5709 1.25 1.77 4 5.00 -1.30708 1.16078 0.00000 -0.5635 0.88 1.64 3 4.00 -2.06537 0.11710 0.00000 0.3133 1.25 1.77 4 5.00 -1.30278 -1.06099 0.00000 -0.6387 0.88 1.64 17 6.00 1.46538 2.59966 0.00000 -0.4855 0.80 1.58 4 5.00 3.36775 -1.59318 0.00000 -0.9770 0.88 1.64 28 1.00 4.24734 -1.11758 0.00000 0.4299 0.39 1.10 28 1.00 3.33975 -2.59276 0.00000 0.4441 0.39 1.10 27 1.00 3.22126 0.93199 0.00000 0.3960 0.39 1.10 1 1.00 -3.14496 0.14620 0.00000 0.1017 0.39 1.10 27 1.00 -1.65288 -1.99767 0.00000 0.4153 0.39 1.10 == N.steps,original, condensed 4 156 132 84 39 33 21 == solutes,steps,vol, (A) 39 33 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 55.98511 remaining-pixels 55.98383 11452 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1284E-02 0.0000E+00 == check renormalized total charges 56.000000 -56.000000 == Solvent ion. potential and charge 0.3381 0.00 == Solvent atoms 4 5.00 1.28088 -1.28088 0.00000 -0.7154 0.88 1.64 3 4.00 0.00000 -0.67949 0.00000 1.0078 1.25 1.77 4 5.00 0.00000 0.67949 0.00000 -0.8695 0.88 1.64 3 4.00 1.09768 1.37018 0.00000 1.0500 1.25 1.77 3 4.00 2.40517 0.75969 0.00000 -0.6871 1.25 1.77 3 4.00 2.43097 -0.56639 0.00000 0.2717 1.25 1.77 17 6.00 -0.98019 -1.39058 0.00000 -0.5974 0.80 1.58 4 5.00 1.02969 2.71106 0.00000 -1.0860 0.88 1.64 27 1.00 1.33928 -2.27917 0.00000 0.3839 0.39 1.10 1 1.00 3.37985 -1.08199 0.00000 0.1159 0.39 1.10 1 1.00 3.31055 1.34858 0.00000 0.2182 0.39 1.10 28 1.00 0.11620 3.11786 0.00000 0.4585 0.39 1.10 28 1.00 1.85427 3.27686 0.00000 0.4494 0.39 1.10 == N.steps,original, condensed 4 132 132 84 33 33 21 == solvents,steps,vol, (A) 33 33 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 41.98973 remaining-pixels 41.98862 9546 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1113E-02 0.0000E+00 == check renormalized total charges 42.000000 -42.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.1000 0.0000 0.0000 0.00 0.00 36.00 ==dist.below 75% Rinter,atoms 1 3 2.425 ==dist.below 75% Rinter,atoms 10 12 1.353 ==dist.below 75% Rinter,atoms 12 7 1.395 ==dist.below 75% Rinter,atoms 14 3 1.432 polariz.mol. 1 Ep,no-damp,at-field -141.65-3317.35 polariz.mol. 1 Ep,no-damp,at-field -236.04-2866.49 PIXEL,ec ep ed er et -418.7 -377.7 -40.4 891.9 55.2 FF,e6 er e6r eqq etot -451.8 1255.8 803.9 -176.4 627.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.2000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -98.29-2828.02 polariz.mol. 1 Ep,no-damp,at-field -160.29-3273.23 PIXEL,ec ep ed er et -333.8 -258.6 -36.1 635.9 7.4 FF,e6 er e6r eqq etot -318.4 725.8 407.5 -155.1 252.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.3000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -68.12-1996.70 polariz.mol. 1 Ep,no-damp,at-field -119.27-1432.94 PIXEL,ec ep ed er et -269.6 -187.4 -32.2 449.6 -39.6 FF,e6 er e6r eqq etot -230.3 433.3 203.1 -137.2 65.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.4000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -49.60 -792.15 polariz.mol. 1 Ep,no-damp,at-field -84.52 -905.23 PIXEL,ec ep ed er et -220.2 -134.1 -28.6 315.8 -67.1 FF,e6 er e6r eqq etot -170.5 267.0 96.5 -122.0 -25.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.5000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -36.74 -573.47 polariz.mol. 1 Ep,no-damp,at-field -58.63 -397.26 PIXEL,ec ep ed er et -180.4 -95.4 -25.3 220.0 -81.0 FF,e6 er e6r eqq etot -129.0 169.4 40.4 -109.1 -68.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.6000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -26.00 -506.83 polariz.mol. 1 Ep,no-damp,at-field -41.41 -326.54 PIXEL,ec ep ed er et -148.9 -67.4 -22.3 152.2 -86.4 FF,e6 er e6r eqq etot -99.5 110.1 10.6 -98.0 -87.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.7000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -19.41 -256.00 polariz.mol. 1 Ep,no-damp,at-field -30.09 -239.23 PIXEL,ec ep ed er et -124.7 -49.5 -19.6 104.5 -89.3 FF,e6 er e6r eqq etot -78.0 72.9 -5.1 -88.4 -93.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 5.8000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -15.09 -163.48 polariz.mol. 1 Ep,no-damp,at-field -22.23 -136.37 PIXEL,ec ep ed er et -106.3 -37.3 -17.2 71.3 -89.5 FF,e6 er e6r eqq etot -62.1 49.1 -13.0 -80.0 -93.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 6.0000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -8.85 -37.91 polariz.mol. 1 Ep,no-damp,at-field -11.68 -34.97 PIXEL,ec ep ed er et -79.5 -20.5 -13.0 32.4 -80.6 FF,e6 er e6r eqq etot -41.0 22.9 -18.0 -66.4 -84.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 6.4000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -3.86 -4.50 polariz.mol. 1 Ep,no-damp,at-field -4.22 -4.97 PIXEL,ec ep ed er et -50.9 -8.1 -7.4 6.2 -60.2 FF,e6 er e6r eqq etot -20.2 5.4 -14.8 -47.3 -62.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 -15.00 Grid vector mol. 1 6.8000 0.0000 0.0000 0.00 0.00 36.00 polariz.mol. 1 Ep,no-damp,at-field -2.02 -2.04 polariz.mol. 1 Ep,no-damp,at-field -2.03 -2.04 PIXEL,ec ep ed er et -36.4 -4.1 -4.2 1.1 -43.6 FF,e6 er e6r eqq etot -11.1 1.3 -9.8 -35.1 -44.9 PIXEL.II, may 2003 version hexafluorobenzene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3770 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -1.35625 0.00000 0.00000 0.1000 1.25 1.77 3 4.00 -0.65742 1.17526 0.00000 0.1000 1.25 1.77 3 4.00 0.72531 1.18433 0.00073 0.1000 1.25 1.77 3 4.00 1.35625 0.00000 0.00000 0.1000 1.25 1.77 3 4.00 0.62193 -1.16072 0.00221 0.1000 1.25 1.77 3 4.00 -0.74228 -1.17641 0.00024 0.1000 1.25 1.77 6 7.00 -2.69206 -0.01060 0.01555 -0.1000 0.41 1.46 6 7.00 -1.27582 2.30864 -0.00189 -0.1000 0.41 1.46 6 7.00 1.39954 2.32857 -0.00649 -0.1000 0.41 1.46 6 7.00 2.66615 0.00735 0.00908 -0.1000 0.41 1.46 6 7.00 1.24908 -2.30590 0.00853 -0.1000 0.41 1.46 6 7.00 -1.42804 -2.32636 0.01757 -0.1000 0.41 1.46 == N.steps,original, condensed 4 132 132 84 33 33 21 == solutes,steps,vol, (A) 33 33 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 65.96475 remaining-pixels 65.96396 8655 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.7865E-03 0.0000E+00 == check renormalized total charges 66.000000 -66.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.5000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.500 ==dist.below 75% Rinter,atoms 2 2 2.500 ==dist.below 75% Rinter,atoms 3 3 2.500 ==dist.below 75% Rinter,atoms 4 4 2.500 ==dist.below 75% Rinter,atoms 5 5 2.500 ==dist.below 75% Rinter,atoms 6 6 2.500 polariz.mol. 1 Ep,no-damp,at-field -72.05-1309.96 polariz.mol. 2 Ep,no-damp,at-field -72.33-1339.91 PIXEL,ec ep ed er et -205.9 -144.4 -129.3 563.8 84.3 FF,e6 er e6r eqq etot -205.4 475.5 270.2 19.1 289.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.6000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.600 ==dist.below 75% Rinter,atoms 2 2 2.600 ==dist.below 75% Rinter,atoms 3 3 2.600 ==dist.below 75% Rinter,atoms 4 4 2.600 ==dist.below 75% Rinter,atoms 5 5 2.600 ==dist.below 75% Rinter,atoms 6 6 2.600 polariz.mol. 1 Ep,no-damp,at-field -50.13 -830.85 polariz.mol. 2 Ep,no-damp,at-field -50.45 -836.64 PIXEL,ec ep ed er et -140.3 -100.6 -113.5 388.8 34.4 FF,e6 er e6r eqq etot -170.6 341.1 170.5 17.4 187.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -27.15 -651.72 polariz.mol. 2 Ep,no-damp,at-field -27.32 -674.05 PIXEL,ec ep ed er et -86.4 -54.5 -99.2 264.2 24.1 FF,e6 er e6r eqq etot -142.7 244.5 101.9 15.8 117.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -22.83 -270.24 polariz.mol. 2 Ep,no-damp,at-field -22.96 -276.30 PIXEL,ec ep ed er et -59.2 -45.8 -86.4 188.0 -3.4 FF,e6 er e6r eqq etot -120.0 175.3 55.3 14.5 69.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -16.29 -141.13 polariz.mol. 2 Ep,no-damp,at-field -16.39 -142.48 PIXEL,ec ep ed er et -38.3 -32.7 -75.1 134.7 -11.3 FF,e6 er e6r eqq etot -101.5 125.6 24.1 13.2 37.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -9.06 -101.07 polariz.mol. 2 Ep,no-damp,at-field -9.13 -102.25 PIXEL,ec ep ed er et -21.5 -18.2 -65.0 91.0 -13.7 FF,e6 er e6r eqq etot -86.3 90.0 3.6 12.1 15.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.1000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -6.85 -38.32 polariz.mol. 2 Ep,no-damp,at-field -6.89 -38.68 PIXEL,ec ep ed er et -12.2 -13.7 -56.2 60.4 -21.7 FF,e6 er e6r eqq etot -73.8 64.4 -9.3 11.1 1.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.2000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.01 -16.21 polariz.mol. 2 Ep,no-damp,at-field -5.04 -16.34 PIXEL,ec ep ed er et -6.4 -10.0 -48.4 42.1 -22.9 FF,e6 er e6r eqq etot -63.3 46.1 -17.2 10.2 -7.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.3000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.99 -6.72 polariz.mol. 2 Ep,no-damp,at-field -3.01 -6.77 PIXEL,ec ep ed er et -1.8 -6.0 -41.7 29.5 -20.0 FF,e6 er e6r eqq etot -54.6 33.0 -21.6 9.4 -12.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.4000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.10 -3.67 polariz.mol. 2 Ep,no-damp,at-field -2.11 -3.68 PIXEL,ec ep ed er et 0.8 -4.2 -36.0 19.5 -19.8 FF,e6 er e6r eqq etot -47.2 23.6 -23.6 8.6 -15.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.63 -2.27 polariz.mol. 2 Ep,no-damp,at-field -1.63 -2.28 PIXEL,ec ep ed er et 2.0 -3.3 -31.0 12.6 -19.5 FF,e6 er e6r eqq etot -41.0 16.9 -24.1 7.9 -16.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.6000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.11 -1.27 polariz.mol. 2 Ep,no-damp,at-field -1.11 -1.27 PIXEL,ec ep ed er et 3.0 -2.2 -26.7 8.6 -17.3 FF,e6 er e6r eqq etot -35.7 12.1 -23.6 7.3 -16.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.80 -0.84 polariz.mol. 2 Ep,no-damp,at-field -0.79 -0.84 PIXEL,ec ep ed er et 3.6 -1.6 -23.0 5.9 -15.1 FF,e6 er e6r eqq etot -31.2 8.6 -22.6 6.7 -15.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.8000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.66 -0.68 polariz.mol. 2 Ep,no-damp,at-field -0.66 -0.68 PIXEL,ec ep ed er et 3.6 -1.3 -19.8 3.8 -13.7 FF,e6 er e6r eqq etot -27.4 6.2 -21.2 6.2 -15.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.42 -0.42 polariz.mol. 2 Ep,no-damp,at-field -0.41 -0.41 PIXEL,ec ep ed er et 3.6 -0.8 -14.8 1.6 -10.5 FF,e6 er e6r eqq etot -21.2 3.2 -18.1 5.3 -12.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.21 -0.21 polariz.mol. 2 Ep,no-damp,at-field -0.20 -0.20 PIXEL,ec ep ed er et 2.7 -0.4 -7.4 0.2 -5.0 FF,e6 er e6r eqq etot -11.7 0.6 -11.2 3.6 -7.5 PIXEL.II, may 2003 version methanol dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4428 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 0.00000 -0.71229 0.1446 1.05 1.77 16 6.00 0.00000 0.00000 0.71229 -0.6261 0.80 1.58 1 1.00 -1.04619 0.00000 -1.03214 0.0681 0.39 1.10 1 1.00 0.51067 0.89063 -1.09017 0.0022 0.39 1.10 1 1.00 0.51067 -0.89063 -1.09017 0.0022 0.39 1.10 25 1.00 0.89615 0.00000 1.01214 0.4091 0.39 1.10 == N.steps,original, condensed 4 96 96 96 24 24 24 == solutes,steps,vol, (A) 24 24 24 0.3200 0.3200 0.3200 0.03277 == no. electrons 13.99344 remaining-pixels 13.99269 5014 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.7514E-03 0.0000E+00 == check renormalized total charges 14.000000 -14.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 -10.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.5000 180.00 10.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -21.55 -317.74 polariz.mol. 2 Ep,no-damp,at-field -21.55 -317.74 PIXEL,ec ep ed er et -102.7 -43.1 -14.5 228.3 68.0 FF,e6 er e6r eqq etot -110.8 136.7 25.9 -39.0 -13.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 -10.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.7000 180.00 10.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -9.77 -107.72 polariz.mol. 2 Ep,no-damp,at-field -9.77 -107.72 PIXEL,ec ep ed er et -57.8 -19.5 -11.6 100.7 11.8 FF,e6 er e6r eqq etot -61.6 54.8 -6.8 -29.2 -36.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 -10.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.9000 180.00 10.00 180.00 polariz.mol. 1 Ep,no-damp,at-field -4.06 -32.42 polariz.mol. 2 Ep,no-damp,at-field -4.06 -32.42 PIXEL,ec ep ed er et -32.8 -8.1 -8.9 43.1 -6.8 FF,e6 er e6r eqq etot -36.1 24.0 -12.1 -22.2 -34.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 -10.00 0.00 Grid vector mol. 2 0.0000 0.0000 4.1000 180.00 10.00 180.00 PIXEL.II, may 2003 version maleic anhydride dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4511 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00003 0.15573 -1.11775 0.7160 1.05 1.77 3 4.00 0.00074 -1.24200 -0.67020 -0.2450 1.25 1.77 3 4.00 0.00273 -1.25399 0.63292 -0.2450 1.25 1.77 3 4.00 -0.00079 0.13455 1.12153 0.7160 1.05 1.77 5 6.00 0.01870 0.96583 0.01594 -0.4240 0.80 1.58 5 6.00 -0.01043 0.62071 -2.20574 -0.4360 0.80 1.58 5 6.00 -0.01106 0.59895 2.22216 -0.4360 0.80 1.58 1 1.00 -0.00022 -2.11144 -1.31088 0.1770 0.39 1.10 1 1.00 0.00634 -2.13817 1.25300 0.1770 0.39 1.10 == N.steps,original, condensed 4 84 108 132 21 27 33 == solutes,steps,vol, (A) 21 27 33 0.3200 0.3200 0.3200 0.03277 == no. electrons 35.99331 remaining-pixels 35.99247 7619 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8366E-03 0.0000E+00 == check renormalized total charges 36.000000 -36.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.8000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -12.34 -119.61 polariz.mol. 2 Ep,no-damp,at-field -12.41 -141.42 PIXEL,ec ep ed er et -25.1 -24.8 -60.3 90.6 -19.5 FF,e6 er e6r eqq etot -95.9 127.5 31.6 1.9 33.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.0000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.27 -41.25 polariz.mol. 2 Ep,no-damp,at-field -5.32 -47.97 PIXEL,ec ep ed er et -10.0 -10.6 -45.0 44.2 -21.4 FF,e6 er e6r eqq etot -68.8 65.0 -3.8 -0.3 -4.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.1000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -4.39 -15.91 polariz.mol. 2 Ep,no-damp,at-field -4.40 -20.30 PIXEL,ec ep ed er et -7.1 -8.8 -38.7 30.1 -24.5 FF,e6 er e6r eqq etot -58.7 46.4 -12.3 -1.0 -13.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.2000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.25 -6.81 polariz.mol. 2 Ep,no-damp,at-field -3.25 -7.94 PIXEL,ec ep ed er et -5.0 -6.5 -33.3 18.1 -26.7 FF,e6 er e6r eqq etot -50.3 33.1 -17.2 -1.6 -18.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.3000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.20 -3.05 polariz.mol. 2 Ep,no-damp,at-field -2.19 -3.32 PIXEL,ec ep ed er et -3.6 -4.4 -28.7 12.5 -24.2 FF,e6 er e6r eqq etot -43.2 23.6 -19.7 -2.1 -21.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.4000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.81 -2.20 polariz.mol. 2 Ep,no-damp,at-field -1.80 -2.31 PIXEL,ec ep ed er et -3.2 -3.6 -24.7 8.3 -23.1 FF,e6 er e6r eqq etot -37.3 16.8 -20.5 -2.4 -23.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.5000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.44 -1.58 polariz.mol. 2 Ep,no-damp,at-field -1.43 -1.61 PIXEL,ec ep ed er et -2.9 -2.9 -21.2 5.5 -21.5 FF,e6 er e6r eqq etot -32.3 11.9 -20.4 -2.7 -23.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.6000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.12 -1.15 polariz.mol. 2 Ep,no-damp,at-field -1.11 -1.15 PIXEL,ec ep ed er et -2.7 -2.2 -18.2 3.2 -20.0 FF,e6 er e6r eqq etot -28.1 8.5 -19.6 -2.9 -22.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.7000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.93 -0.95 polariz.mol. 2 Ep,no-damp,at-field -0.93 -0.94 PIXEL,ec ep ed er et -2.7 -1.9 -15.7 2.1 -18.2 FF,e6 er e6r eqq etot -24.5 6.0 -18.4 -3.1 -21.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.8000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.79 -0.80 polariz.mol. 2 Ep,no-damp,at-field -0.79 -0.79 PIXEL,ec ep ed er et -2.8 -1.6 -13.6 1.4 -16.6 FF,e6 er e6r eqq etot -21.4 4.3 -17.1 -3.2 -20.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.0000 0.0000 0.0000 180.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.58 -0.58 polariz.mol. 2 Ep,no-damp,at-field -0.57 -0.57 PIXEL,ec ep ed er et -2.9 -1.1 -10.1 0.5 -13.7 FF,e6 er e6r eqq etot -16.5 2.2 -14.3 -3.3 -17.6 PIXEL.II, may 2003 version maleic anhydride dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4511 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00003 0.15573 -1.11775 0.7160 1.05 1.77 3 4.00 0.00074 -1.24200 -0.67020 -0.2450 1.25 1.77 3 4.00 0.00273 -1.25399 0.63292 -0.2450 1.25 1.77 3 4.00 -0.00079 0.13455 1.12153 0.7160 1.05 1.77 5 6.00 0.01870 0.96583 0.01594 -0.4240 0.80 1.58 5 6.00 -0.01043 0.62071 -2.20574 -0.4360 0.80 1.58 5 6.00 -0.01106 0.59895 2.22216 -0.4360 0.80 1.58 1 1.00 -0.00022 -2.11144 -1.31088 0.1770 0.39 1.10 1 1.00 0.00634 -2.13817 1.25300 0.1770 0.39 1.10 == N.steps,original, condensed 4 84 108 132 21 27 33 == solutes,steps,vol, (A) 21 27 33 0.3200 0.3200 0.3200 0.03277 == no. electrons 35.99331 remaining-pixels 35.99247 7619 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8366E-03 0.0000E+00 == check renormalized total charges 36.000000 -36.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.8000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -15.01 -117.67 polariz.mol. 2 Ep,no-damp,at-field -14.96 -117.95 PIXEL,ec ep ed er et -9.4 -30.0 -66.5 116.5 10.5 FF,e6 er e6r eqq etot -95.9 141.4 45.5 31.5 77.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.0000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -6.55 -40.60 polariz.mol. 2 Ep,no-damp,at-field -6.51 -38.84 PIXEL,ec ep ed er et 8.6 -13.1 -49.6 54.5 0.5 FF,e6 er e6r eqq etot -68.5 71.9 3.4 25.8 29.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.1000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.02 -17.71 polariz.mol. 2 Ep,no-damp,at-field -4.99 -17.69 PIXEL,ec ep ed er et 12.1 -10.0 -42.7 35.5 -5.1 FF,e6 er e6r eqq etot -58.3 51.2 -7.1 23.5 16.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.2000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.80 -8.12 polariz.mol. 2 Ep,no-damp,at-field -3.77 -8.07 PIXEL,ec ep ed er et 13.7 -7.6 -36.7 24.4 -6.2 FF,e6 er e6r eqq etot -49.9 36.5 -13.4 21.5 8.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.3000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.57 -3.96 polariz.mol. 2 Ep,no-damp,at-field -2.55 -3.93 PIXEL,ec ep ed er et 14.8 -5.1 -31.5 16.8 -4.9 FF,e6 er e6r eqq etot -42.8 26.0 -16.9 19.7 2.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.4000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.95 -2.52 polariz.mol. 2 Ep,no-damp,at-field -1.93 -2.49 PIXEL,ec ep ed er et 15.0 -3.9 -27.0 10.9 -5.0 FF,e6 er e6r eqq etot -36.9 18.5 -18.5 18.1 -0.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.5000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.57 -1.80 polariz.mol. 2 Ep,no-damp,at-field -1.55 -1.78 PIXEL,ec ep ed er et 14.5 -3.1 -23.2 6.9 -4.9 FF,e6 er e6r eqq etot -32.0 13.1 -18.8 16.7 -2.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.6000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.21 -1.27 polariz.mol. 2 Ep,no-damp,at-field -1.20 -1.26 PIXEL,ec ep ed er et 14.1 -2.4 -19.9 4.7 -3.6 FF,e6 er e6r eqq etot -27.8 9.3 -18.4 15.5 -2.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.7000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.97 -0.99 polariz.mol. 2 Ep,no-damp,at-field -0.96 -0.98 PIXEL,ec ep ed er et 13.5 -1.9 -17.1 3.2 -2.5 FF,e6 er e6r eqq etot -24.2 6.6 -17.5 14.4 -3.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.8000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.83 -0.84 polariz.mol. 2 Ep,no-damp,at-field -0.82 -0.83 PIXEL,ec ep ed er et 12.7 -1.7 -14.8 2.0 -1.7 FF,e6 er e6r eqq etot -21.1 4.7 -16.4 13.4 -3.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.0000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.60 -0.60 polariz.mol. 2 Ep,no-damp,at-field -0.59 -0.60 PIXEL,ec ep ed er et 11.3 -1.2 -11.0 0.8 -0.1 FF,e6 er e6r eqq etot -16.3 2.4 -13.9 11.7 -2.2 PIXEL.II, may 2003 version trifluorobenzene dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3607 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.72703 1.22072 -0.00741 -0.4591 1.25 1.77 3 4.00 -0.64725 1.17393 0.00000 0.4274 1.25 1.77 3 4.00 -1.37726 0.00000 0.00000 -0.4617 1.25 1.77 3 4.00 -0.64724 -1.17393 0.00000 0.4292 1.25 1.77 3 4.00 0.72704 -1.22072 0.00741 -0.4617 1.25 1.77 3 4.00 1.37726 0.00000 0.00000 0.4274 1.25 1.77 1 1.00 1.26650 2.15569 -0.01857 0.2032 0.39 1.10 6 7.00 -1.32724 2.35061 0.01125 -0.1709 0.41 1.46 1 1.00 -2.45739 0.00000 0.00000 0.2042 0.39 1.10 6 7.00 -1.32724 -2.35061 -0.01125 -0.1712 0.41 1.46 1 1.00 1.26651 -2.15569 0.01857 0.2042 0.39 1.10 6 7.00 2.72772 0.00000 0.00000 -0.1709 0.41 1.46 == N.steps,original, condensed 4 132 132 84 33 33 21 == solutes,steps,vol, (A) 33 33 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 47.98987 remaining-pixels 47.98891 9109 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9570E-03 0.0000E+00 == check renormalized total charges 48.000000 -48.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.5000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.500 ==dist.below 75% Rinter,atoms 2 2 2.500 ==dist.below 75% Rinter,atoms 3 3 2.500 ==dist.below 75% Rinter,atoms 4 4 2.500 ==dist.below 75% Rinter,atoms 5 5 2.500 ==dist.below 75% Rinter,atoms 6 6 2.500 polariz.mol. 1 Ep,no-damp,at-field -67.39-1208.43 polariz.mol. 2 Ep,no-damp,at-field -67.39-1208.45 PIXEL,ec ep ed er et -226.4 -134.8 -121.7 561.1 78.2 FF,e6 er e6r eqq etot -182.4 441.5 259.2 8.8 267.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -24.26 -628.75 polariz.mol. 2 Ep,no-damp,at-field -24.26 -628.77 PIXEL,ec ep ed er et -101.4 -48.5 -93.7 271.1 27.6 FF,e6 er e6r eqq etot -126.2 227.5 101.3 5.8 107.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 2.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -14.02 -135.43 polariz.mol. 2 Ep,no-damp,at-field -14.02 -135.43 PIXEL,ec ep ed er et -48.8 -28.0 -71.0 141.5 -6.3 FF,e6 er e6r eqq etot -89.5 117.0 27.6 4.0 31.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.1000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.29 -38.61 polariz.mol. 2 Ep,no-damp,at-field -5.29 -38.61 PIXEL,ec ep ed er et -19.7 -10.6 -53.2 65.0 -18.5 FF,e6 er e6r eqq etot -64.8 60.1 -4.6 2.8 -1.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.3000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.87 -5.79 polariz.mol. 2 Ep,no-damp,at-field -1.87 -5.79 PIXEL,ec ep ed er et -7.4 -3.7 -39.6 32.4 -18.4 FF,e6 er e6r eqq etot -47.7 30.9 -16.9 2.1 -14.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.5000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.80 -1.45 polariz.mol. 2 Ep,no-damp,at-field -0.80 -1.45 PIXEL,ec ep ed er et -2.4 -1.6 -29.4 14.1 -19.3 FF,e6 er e6r eqq etot -35.8 15.8 -19.9 1.5 -18.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.7000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.20 -0.24 polariz.mol. 2 Ep,no-damp,at-field -0.20 -0.24 PIXEL,ec ep ed er et -0.1 -0.4 -21.9 6.7 -15.6 FF,e6 er e6r eqq etot -27.1 8.1 -19.0 1.2 -17.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 3.9000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.06 -0.07 polariz.mol. 2 Ep,no-damp,at-field -0.06 -0.07 PIXEL,ec ep ed er et 0.5 -0.1 -16.3 2.8 -13.2 FF,e6 er e6r eqq etot -20.9 4.1 -16.7 0.9 -15.8 PIXEL.II, may 2003 version triazine == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4401 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 1.05448 -0.70868 0.8584 1.25 1.77 4 5.00 0.00000 1.21981 0.59748 -0.8349 0.88 1.64 4 5.00 0.00000 -0.09247 -1.35513 -0.8343 0.88 1.64 3 4.00 0.00000 0.08650 1.26754 0.8571 1.25 1.77 3 4.00 0.00000 -1.14097 -0.55887 0.8552 1.25 1.77 4 5.00 0.00000 -1.12734 0.75765 -0.8345 0.88 1.64 1 1.00 0.00000 1.95082 -1.31108 -0.0228 0.39 1.10 1 1.00 0.00000 0.16002 2.34501 -0.0220 0.39 1.10 1 1.00 0.00000 -2.11084 -1.03392 -0.0221 0.39 1.10 == N.steps,original, condensed 4 84 120 120 21 30 30 == solutes,steps,vol, (A) 21 30 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 29.99106 remaining-pixels 29.99010 7677 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9628E-03 0.0000E+00 == check renormalized total charges 30.000000 -30.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.5000 0.0000 0.0000 0.00 180.00 0.00 ==dist.below 75% Rinter,atoms 1 2 2.508 ==dist.below 75% Rinter,atoms 2 1 2.508 ==dist.below 75% Rinter,atoms 3 4 2.508 ==dist.below 75% Rinter,atoms 4 3 2.508 ==dist.below 75% Rinter,atoms 5 6 2.508 ==dist.below 75% Rinter,atoms 6 5 2.508 polariz.mol. 1 Ep,no-damp,at-field -41.66 -698.72 polariz.mol. 2 Ep,no-damp,at-field -41.66 -698.72 PIXEL,ec ep ed er et -149.4 -83.3 -98.6 376.2 45.0 FF,e6 er e6r eqq etot -175.1 364.0 188.9 -37.1 151.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.6000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -28.67 -443.70 polariz.mol. 2 Ep,no-damp,at-field -28.67 -443.70 PIXEL,ec ep ed er et -103.3 -57.3 -86.2 257.7 10.9 FF,e6 er e6r eqq etot -144.4 256.2 111.8 -30.3 81.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.7000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -15.29 -324.74 polariz.mol. 2 Ep,no-damp,at-field -15.29 -324.74 PIXEL,ec ep ed er et -65.8 -30.6 -75.0 173.4 2.1 FF,e6 er e6r eqq etot -119.9 180.4 60.4 -24.9 35.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.8000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -12.28 -127.59 polariz.mol. 2 Ep,no-damp,at-field -12.28 -127.59 PIXEL,ec ep ed er et -46.6 -24.6 -65.1 122.1 -14.1 FF,e6 er e6r eqq etot -100.2 127.0 26.8 -20.5 6.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.9000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -8.51 -61.30 polariz.mol. 2 Ep,no-damp,at-field -8.51 -61.30 PIXEL,ec ep ed er et -31.9 -17.0 -56.3 86.2 -18.9 FF,e6 er e6r eqq etot -84.2 89.4 5.2 -16.9 -11.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.0000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -4.60 -37.45 polariz.mol. 2 Ep,no-damp,at-field -4.60 -37.45 PIXEL,ec ep ed er et -20.2 -9.2 -48.6 57.2 -20.8 FF,e6 er e6r eqq etot -71.1 62.9 -8.2 -14.0 -22.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.1000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.29 -14.87 polariz.mol. 2 Ep,no-damp,at-field -3.29 -14.87 PIXEL,ec ep ed er et -13.8 -6.6 -41.8 37.2 -25.0 FF,e6 er e6r eqq etot -60.4 44.3 -16.1 -11.6 -27.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.2000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.31 -6.02 polariz.mol. 2 Ep,no-damp,at-field -2.31 -6.02 PIXEL,ec ep ed er et -9.6 -4.6 -36.0 25.4 -24.8 FF,e6 er e6r eqq etot -51.5 31.2 -20.3 -9.7 -30.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.3000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.30 -2.32 polariz.mol. 2 Ep,no-damp,at-field -1.30 -2.32 PIXEL,ec ep ed er et -6.3 -2.6 -30.9 17.5 -22.3 FF,e6 er e6r eqq etot -44.1 22.0 -22.1 -8.1 -30.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.4000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.84 -1.20 polariz.mol. 2 Ep,no-damp,at-field -0.84 -1.20 PIXEL,ec ep ed er et -4.2 -1.7 -26.5 11.2 -21.2 FF,e6 er e6r eqq etot -37.9 15.5 -22.4 -6.8 -29.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.5000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.59 -0.74 polariz.mol. 2 Ep,no-damp,at-field -0.59 -0.74 PIXEL,ec ep ed er et -3.1 -1.2 -22.8 7.1 -20.0 FF,e6 er e6r eqq etot -32.7 10.9 -21.8 -5.7 -27.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.6000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.37 -0.40 polariz.mol. 2 Ep,no-damp,at-field -0.37 -0.40 PIXEL,ec ep ed er et -2.2 -0.7 -19.6 4.7 -17.8 FF,e6 er e6r eqq etot -28.3 7.7 -20.7 -4.8 -25.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.7000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.24 -0.25 polariz.mol. 2 Ep,no-damp,at-field -0.24 -0.25 PIXEL,ec ep ed er et -1.5 -0.5 -16.8 3.2 -15.7 FF,e6 er e6r eqq etot -24.6 5.4 -19.2 -4.0 -23.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.9000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.14 -0.14 polariz.mol. 2 Ep,no-damp,at-field -0.14 -0.14 PIXEL,ec ep ed er et -0.9 -0.3 -12.5 1.2 -12.5 FF,e6 er e6r eqq etot -18.8 2.7 -16.1 -2.9 -19.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.1000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.08 -0.08 polariz.mol. 2 Ep,no-damp,at-field -0.08 -0.08 PIXEL,ec ep ed er et -0.6 -0.2 -9.3 0.5 -9.5 FF,e6 er e6r eqq etot -14.5 1.3 -13.1 -2.1 -15.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.5000 0.0000 0.0000 0.00 180.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.04 -0.04 polariz.mol. 2 Ep,no-damp,at-field -0.04 -0.04 PIXEL,ec ep ed er et -0.3 -0.1 -5.3 0.1 -5.6 FF,e6 er e6r eqq etot -8.9 0.3 -8.5 -1.1 -9.7 PIXEL.II, may 2003 version triazine == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4401 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 1.05448 -0.70868 0.8584 1.25 1.77 4 5.00 0.00000 1.21981 0.59748 -0.8349 0.88 1.64 4 5.00 0.00000 -0.09247 -1.35513 -0.8343 0.88 1.64 3 4.00 0.00000 0.08650 1.26754 0.8571 1.25 1.77 3 4.00 0.00000 -1.14097 -0.55887 0.8552 1.25 1.77 4 5.00 0.00000 -1.12734 0.75765 -0.8345 0.88 1.64 1 1.00 0.00000 1.95082 -1.31108 -0.0228 0.39 1.10 1 1.00 0.00000 0.16002 2.34501 -0.0220 0.39 1.10 1 1.00 0.00000 -2.11084 -1.03392 -0.0221 0.39 1.10 == N.steps,original, condensed 4 84 120 120 21 30 30 == solutes,steps,vol, (A) 21 30 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 29.99106 remaining-pixels 29.99010 7677 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9628E-03 0.0000E+00 == check renormalized total charges 30.000000 -30.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.5000 0.0000 0.0000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.500 ==dist.below 75% Rinter,atoms 4 4 2.500 ==dist.below 75% Rinter,atoms 5 5 2.500 polariz.mol. 1 Ep,no-damp,at-field -43.78 -621.52 polariz.mol. 2 Ep,no-damp,at-field -43.78 -621.29 PIXEL,ec ep ed er et -122.8 -87.6 -99.7 378.3 68.2 FF,e6 er e6r eqq etot -175.0 381.6 206.6 46.7 253.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.6000 0.0000 0.0000 0.00 0.00 0.00 ==dist.below 75% Rinter,atoms 1 1 2.600 ==dist.below 75% Rinter,atoms 4 4 2.600 ==dist.below 75% Rinter,atoms 5 5 2.600 polariz.mol. 1 Ep,no-damp,at-field -29.97 -390.27 polariz.mol. 2 Ep,no-damp,at-field -29.97 -390.06 PIXEL,ec ep ed er et -80.4 -59.9 -87.2 258.7 31.2 FF,e6 er e6r eqq etot -144.3 269.6 125.2 38.7 163.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.7000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -16.12 -273.27 polariz.mol. 2 Ep,no-damp,at-field -16.12 -273.05 PIXEL,ec ep ed er et -46.0 -32.2 -75.9 173.8 19.6 FF,e6 er e6r eqq etot -119.9 190.3 70.5 32.1 102.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.8000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -12.88 -111.32 polariz.mol. 2 Ep,no-damp,at-field -12.88 -111.26 PIXEL,ec ep ed er et -29.5 -25.8 -65.8 122.1 1.0 FF,e6 er e6r eqq etot -100.2 134.3 34.2 26.8 60.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 2.9000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -8.86 -55.73 polariz.mol. 2 Ep,no-damp,at-field -8.87 -55.71 PIXEL,ec ep ed er et -17.1 -17.7 -56.9 86.2 -5.6 FF,e6 er e6r eqq etot -84.2 94.7 10.6 22.4 33.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.0000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -4.81 -32.14 polariz.mol. 2 Ep,no-damp,at-field -4.81 -32.14 PIXEL,ec ep ed er et -7.5 -9.6 -49.1 57.1 -9.1 FF,e6 er e6r eqq etot -71.1 66.8 -4.3 18.8 14.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.1000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.45 -13.02 polariz.mol. 2 Ep,no-damp,at-field -3.45 -13.02 PIXEL,ec ep ed er et -2.7 -6.9 -42.3 37.1 -14.8 FF,e6 er e6r eqq etot -60.4 47.1 -13.3 15.9 2.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.2000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.40 -5.75 polariz.mol. 2 Ep,no-damp,at-field -2.40 -5.75 PIXEL,ec ep ed er et 0.0 -4.8 -36.3 25.4 -15.8 FF,e6 er e6r eqq etot -51.5 33.2 -18.3 13.5 -4.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.3000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.34 -2.37 polariz.mol. 2 Ep,no-damp,at-field -1.34 -2.37 PIXEL,ec ep ed er et 2.1 -2.7 -31.2 17.4 -14.4 FF,e6 er e6r eqq etot -44.1 23.4 -20.7 11.4 -9.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.4000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.86 -1.26 polariz.mol. 2 Ep,no-damp,at-field -0.86 -1.26 PIXEL,ec ep ed er et 3.0 -1.7 -26.8 11.2 -14.2 FF,e6 er e6r eqq etot -37.9 16.5 -21.4 9.7 -11.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.5000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.61 -0.77 polariz.mol. 2 Ep,no-damp,at-field -0.61 -0.77 PIXEL,ec ep ed er et 3.3 -1.2 -23.0 7.1 -13.9 FF,e6 er e6r eqq etot -32.7 11.6 -21.1 8.3 -12.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.6000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.38 -0.42 polariz.mol. 2 Ep,no-damp,at-field -0.38 -0.42 PIXEL,ec ep ed er et 3.4 -0.8 -19.7 4.7 -12.4 FF,e6 er e6r eqq etot -28.3 8.2 -20.2 7.1 -13.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.7000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.25 -0.26 polariz.mol. 2 Ep,no-damp,at-field -0.25 -0.26 PIXEL,ec ep ed er et 3.4 -0.5 -16.9 3.2 -10.9 FF,e6 er e6r eqq etot -24.6 5.7 -18.9 6.2 -12.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 3.9000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.14 -0.14 polariz.mol. 2 Ep,no-damp,at-field -0.14 -0.14 PIXEL,ec ep ed er et 2.9 -0.3 -12.5 1.2 -8.7 FF,e6 er e6r eqq etot -18.8 2.8 -15.9 4.6 -11.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.1000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.08 -0.08 polariz.mol. 2 Ep,no-damp,at-field -0.08 -0.08 PIXEL,ec ep ed er et 2.4 -0.2 -9.4 0.5 -6.6 FF,e6 er e6r eqq etot -14.5 1.4 -13.1 3.5 -9.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.5000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.04 -0.04 polariz.mol. 2 Ep,no-damp,at-field -0.04 -0.04 PIXEL,ec ep ed er et 1.6 -0.1 -5.4 0.1 -3.8 FF,e6 er e6r eqq etot -8.9 0.3 -8.5 2.1 -6.5 PIXEL.II, may 2003 version urea dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3932 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.62280 0.00000 0.00000 0.9806 1.05 1.77 17 6.00 -0.62280 0.00000 0.00000 -0.6258 0.80 1.58 20 5.00 1.32745 -1.13201 0.00000 -1.0234 0.88 1.64 20 5.00 1.32745 1.13201 0.00000 -1.0234 0.88 1.64 28 1.00 0.85659 -2.01414 0.00000 0.4220 0.39 1.10 28 1.00 2.32704 -1.09848 0.00000 0.4220 0.39 1.10 28 1.00 0.85659 2.01414 0.00000 0.4220 0.39 1.10 28 1.00 2.32704 1.09888 0.00000 0.4220 0.39 1.10 == N.steps,original, condensed 4 108 108 84 27 27 21 == solutes,steps,vol, (A) 27 27 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 23.99045 remaining-pixels 23.98966 6056 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.7923E-03 0.0000E+00 == check renormalized total charges 24.000000 -24.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.0000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -54.15-2243.05 polariz.mol. 2 Ep,no-damp,at-field -57.62 -568.96 PIXEL,ec ep ed er et -191.1 -111.8 -23.4 428.1 101.9 FF,e6 er e6r eqq etot -201.8 308.9 107.2 -68.6 38.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.2000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -31.08-1456.38 polariz.mol. 2 Ep,no-damp,at-field -33.48 -208.66 PIXEL,ec ep ed er et -134.5 -64.6 -18.6 233.1 15.4 FF,e6 er e6r eqq etot -120.9 115.4 -5.5 -60.6 -66.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.4000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -19.58 -310.68 polariz.mol. 2 Ep,no-damp,at-field -18.79 -134.51 PIXEL,ec ep ed er et -89.9 -38.4 -14.6 120.3 -22.7 FF,e6 er e6r eqq etot -73.8 42.9 -30.8 -52.7 -83.6 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.5000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -14.37 -258.25 polariz.mol. 2 Ep,no-damp,at-field -13.59 -55.64 PIXEL,ec ep ed er et -75.2 -28.0 -12.9 87.9 -28.2 FF,e6 er e6r eqq etot -58.2 26.5 -31.7 -49.0 -80.7 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.6000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -10.81 -209.41 polariz.mol. 2 Ep,no-damp,at-field -9.39 -37.87 PIXEL,ec ep ed er et -62.4 -20.2 -11.3 60.5 -33.3 FF,e6 er e6r eqq etot -46.2 16.5 -29.7 -45.6 -75.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.7000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -9.12 -78.26 polariz.mol. 2 Ep,no-damp,at-field -7.42 -33.33 PIXEL,ec ep ed er et -53.7 -16.5 -9.9 41.0 -39.2 FF,e6 er e6r eqq etot -36.9 10.4 -26.5 -42.3 -68.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.8000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -7.19 -60.34 polariz.mol. 2 Ep,no-damp,at-field -5.53 -14.41 PIXEL,ec ep ed er et -47.0 -12.7 -8.6 28.9 -39.4 FF,e6 er e6r eqq etot -29.7 6.7 -23.1 -39.3 -62.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 4.9000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.58 -71.41 polariz.mol. 2 Ep,no-damp,at-field -3.98 -8.79 PIXEL,ec ep ed er et -41.0 -9.6 -7.5 20.5 -37.6 FF,e6 er e6r eqq etot -24.1 4.3 -19.8 -36.6 -56.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.0000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -4.67 -21.55 polariz.mol. 2 Ep,no-damp,at-field -3.12 -6.54 PIXEL,ec ep ed er et -36.4 -7.8 -6.5 13.6 -37.1 FF,e6 er e6r eqq etot -19.7 2.9 -16.8 -34.0 -50.9 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.1000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.85 -13.06 polariz.mol. 2 Ep,no-damp,at-field -2.46 -3.85 PIXEL,ec ep ed er et -33.0 -6.3 -5.6 8.9 -36.0 FF,e6 er e6r eqq etot -16.2 1.9 -14.3 -31.7 -46.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 5.5000 0.0000 0.0000 0.00 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.90 -2.18 polariz.mol. 2 Ep,no-damp,at-field -1.06 -1.08 PIXEL,ec ep ed er et -23.3 -3.0 -3.1 1.7 -27.7 FF,e6 er e6r eqq etot -7.9 0.4 -7.5 -24.1 -31.6 PIXEL.II, may 2003 version water dimer == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4921 0.00 == Solute atoms Z x,y,z charge polar. vdW R 16 6.00 0.00000 0.00000 0.00000 -0.7600 0.80 1.58 25 1.00 0.00000 0.81649 0.57734 0.3800 0.39 1.10 25 1.00 0.00000 -0.81649 0.57734 0.3800 0.39 1.10 == N.steps,original, condensed 4 84 84 84 21 21 21 == solutes,steps,vol, (A) 21 21 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 7.99462 remaining-pixels 7.99013 1844 == q min and max 0.1000E-04 99.00 == electrons out low and high 0.4486E-02 0.0000E+00 == check renormalized total charges 8.000000 -8.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -2.5000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -36.47 -198.17 polariz.mol. 2 Ep,no-damp,at-field -19.25-1491.19 PIXEL,ec ep ed er et -88.9 -55.7 -9.5 172.0 17.8 FF,e6 er e6r eqq etot -120.9 184.5 63.6 -42.1 21.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -2.7000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -16.87 -70.75 polariz.mol. 2 Ep,no-damp,at-field -10.24 -275.17 PIXEL,ec ep ed er et -55.5 -27.1 -7.5 79.9 -10.2 FF,e6 er e6r eqq etot -59.2 45.0 -14.1 -31.4 -45.5 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -2.9000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -7.77 -17.52 polariz.mol. 2 Ep,no-damp,at-field -4.75 -274.49 PIXEL,ec ep ed er et -35.7 -12.5 -5.8 36.3 -17.7 FF,e6 er e6r eqq etot -31.5 12.4 -19.2 -24.0 -43.2 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.0000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -5.33 -12.60 polariz.mol. 2 Ep,no-damp,at-field -3.55 -65.63 PIXEL,ec ep ed er et -29.3 -8.9 -5.0 24.2 -18.9 FF,e6 er e6r eqq etot -23.7 6.9 -16.8 -21.2 -38.0 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.1000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -3.59 -12.91 polariz.mol. 2 Ep,no-damp,at-field -2.62 -18.18 PIXEL,ec ep ed er et -24.3 -6.2 -4.3 16.1 -18.8 FF,e6 er e6r eqq etot -18.0 4.0 -14.1 -18.8 -32.8 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.2000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -2.47 -4.09 polariz.mol. 2 Ep,no-damp,at-field -2.10 -5.74 PIXEL,ec ep ed er et -20.5 -4.6 -3.7 10.6 -18.1 FF,e6 er e6r eqq etot -13.9 2.4 -11.5 -16.7 -28.3 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.3000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.73 -2.14 polariz.mol. 2 Ep,no-damp,at-field -1.56 -2.75 PIXEL,ec ep ed er et -17.6 -3.3 -3.2 7.0 -17.1 FF,e6 er e6r eqq etot -10.9 1.5 -9.4 -15.0 -24.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.4000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -1.20 -1.32 polariz.mol. 2 Ep,no-damp,at-field -1.21 -1.55 PIXEL,ec ep ed er et -15.3 -2.4 -2.7 4.5 -15.9 FF,e6 er e6r eqq etot -8.6 0.9 -7.7 -13.4 -21.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.5000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.86 -0.89 polariz.mol. 2 Ep,no-damp,at-field -0.93 -0.97 PIXEL,ec ep ed er et -13.5 -1.8 -2.3 2.9 -14.7 FF,e6 er e6r eqq etot -6.9 0.6 -6.3 -12.1 -18.4 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.6000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.63 -0.64 polariz.mol. 2 Ep,no-damp,at-field -0.73 -0.74 PIXEL,ec ep ed er et -12.1 -1.4 -1.9 1.9 -13.4 FF,e6 er e6r eqq etot -5.5 0.4 -5.1 -10.9 -16.1 Solute positions,c.o.m. and euler angles Grid vector mol. 1 0.0000 0.0000 0.0000 0.00 0.00 0.00 Grid vector mol. 2 0.0000 0.0000 -3.7000 54.73 0.00 0.00 polariz.mol. 1 Ep,no-damp,at-field -0.48 -0.48 polariz.mol. 2 Ep,no-damp,at-field -0.59 -0.60 PIXEL,ec ep ed er et -10.8 -1.1 -1.6 1.2 -12.3 FF,e6 er e6r eqq etot -4.5 0.3 -4.2 -9.9 -14.2