Electronic Supplementary Material for CrystEngComm This journal is © The Royal Society of Chemistry 2003 PIXEL.II, may 2003 version acetic acid == 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 CRYSTAL; between 0.00 15.00 top cutoff 35.00 cell parameters 13.310 4.090 5.769 90.00 90.00 90.00 189 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -39.06 -607.09 PIXEL lattice ec ep ed er et -78.3 -39.1 -43.2 105.8 -54.7 FF lattice e6 er e6r eqq etot -103.9 45.0 -58.8 -44.0 -102.8 PIXEL.II, may 2003 version acetamide == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4022 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.75442 0.00000 0.00000 -0.5248 1.05 1.77 3 4.00 -0.75442 0.00000 0.00000 0.8276 1.05 1.77 17 6.00 -1.39972 -1.06622 -0.03293 -0.5680 0.80 1.58 20 5.00 -1.35013 1.19470 0.00000 -0.9987 0.88 1.64 1 1.00 1.11518 0.07321 -1.01491 0.1458 0.39 1.10 1 1.00 1.11449 0.84367 0.57068 0.1272 0.39 1.10 1 1.00 1.11437 -0.91613 0.44483 0.1449 0.39 1.10 28 1.00 -2.33604 1.27009 -0.14786 0.4250 0.39 1.10 28 1.00 -0.80229 2.03152 0.03481 0.4111 0.39 1.10 == N.steps,original, condensed 4 108 108 96 27 27 24 == solutes,steps,vol, (A) 27 27 24 0.3200 0.3200 0.3200 0.03277 == no. electrons 23.99476 remaining-pixels 23.99388 6898 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8833E-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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 11.513 11.513 12.883 90.00 90.00 120.00 183 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -28.87 -553.35 PIXEL lattice ec ep ed er et -78.9 -28.9 -48.4 99.0 -57.1 FF lattice e6 er e6r eqq etot -109.5 38.2 -71.3 -44.3 -115.6 PIXEL.II, may 2003 version benzene crystal == 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 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.440 9.550 6.920 90.00 90.00 90.00 115 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -4.92 -13.53 PIXEL lattice ec ep ed er et -13.6 -4.9 -56.3 27.1 -47.7 FF lattice e6 er e6r eqq etot -66.6 22.8 -43.9 -4.8 -48.6 PIXEL.II, may 2003 version bullvalene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3125 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.85065 0.22672 1.37976 -0.1267 1.05 1.77 3 4.00 -0.24027 -0.85057 1.37405 -0.1051 1.05 1.77 3 4.00 -0.46094 -1.73920 0.21983 -0.0499 1.25 1.77 3 4.00 -0.37171 -1.40014 -1.07522 -0.3487 1.25 1.77 3 4.00 -0.00171 -0.01089 -1.55711 0.4927 1.05 1.77 3 4.00 -1.00795 1.02167 -1.08763 -0.3134 1.25 1.77 3 4.00 -1.25231 1.28553 0.20660 -0.0735 1.25 1.77 3 4.00 -0.63137 0.62853 1.36688 -0.0952 1.05 1.77 3 4.00 1.72735 0.46365 0.21903 -0.0165 1.25 1.77 3 4.00 1.38462 0.37166 -1.07522 -0.3573 1.25 1.77 1 1.00 1.33748 0.35731 2.33493 0.1095 0.39 1.10 1 1.00 -0.38721 -1.32180 2.33457 0.1087 0.39 1.10 1 1.00 -0.72008 -2.76477 0.43763 0.1010 0.39 1.10 1 1.00 -0.57477 -2.15934 -1.81606 0.1356 0.39 1.10 1 1.00 0.00710 -0.02035 -2.63696 -0.0225 0.39 1.10 1 1.00 -1.55802 1.57505 -1.83437 0.1233 0.39 1.10 1 1.00 -1.97763 2.05768 0.41633 0.1055 0.39 1.10 1 1.00 -0.99518 0.97268 2.32377 0.1074 0.39 1.10 1 1.00 2.74966 0.73940 0.43169 0.0909 0.39 1.10 1 1.00 2.14048 0.58241 -1.81733 0.1345 0.39 1.10 == N.steps,original, condensed 4 120 120 120 30 30 30 == solutes,steps,vol, (A) 30 30 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 49.99722 remaining-pixels 49.99597 13241 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1255E-02 0.0000E+00 == check renormalized total charges 50.000000 -50.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 6.466 20.559 10.360 90.00 90.19 90.00 80 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -11.76 -42.64 PIXEL lattice ec ep ed er et -27.3 -11.8 -90.6 63.3 -66.4 FF lattice e6 er e6r eqq etot -124.1 54.9 -69.2 -6.1 -75.2 PIXEL.II, may 2003 version benzoic acid == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3308 0.00 == Solute atoms Z x,y,z charge polar. vdW R 17 6.00 1.39157 -1.07208 -0.01664 -0.5059 0.80 1.58 18 6.00 1.35431 1.14817 -0.01826 -0.5993 0.80 1.58 3 4.00 0.74534 0.00000 0.00000 0.5629 1.05 1.77 3 4.00 -0.74534 0.00000 0.00000 0.1743 1.25 1.77 3 4.00 -1.35224 -1.26511 0.07100 -0.2895 1.25 1.77 3 4.00 -2.79781 -1.22857 0.04676 0.0150 1.25 1.77 3 4.00 -3.56423 -0.06960 0.05288 -0.2083 1.25 1.77 3 4.00 -2.87420 1.10954 0.00000 0.0042 1.25 1.77 3 4.00 -1.44617 1.19815 -0.04169 -0.2639 1.25 1.77 1 1.00 -0.78929 -2.18360 0.13750 0.1780 0.39 1.10 1 1.00 -3.32040 -2.17349 0.02221 0.0809 0.39 1.10 1 1.00 -4.64346 -0.09822 0.09648 0.1447 0.39 1.10 1 1.00 -3.43986 2.02846 -0.01046 0.0838 0.39 1.10 1 1.00 -0.93961 2.15003 -0.10303 0.1567 0.39 1.10 26 1.00 2.35315 1.18396 -0.04599 0.4663 0.39 1.10 == N.steps,original, condensed 4 144 120 84 36 30 21 == solutes,steps,vol, (A) 36 30 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 45.99659 remaining-pixels 45.99537 11234 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1215E-02 0.0000E+00 == check renormalized total charges 46.000000 -46.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 5.520 5.140 21.900 90.00 97.00 90.00 86 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -48.03 -584.58 PIXEL lattice ec ep ed er et -92.2 -48.0 -71.0 133.0 -78.2 FF lattice e6 er e6r eqq etot -161.9 71.0 -90.9 -47.1 -138.1 PIXEL.II, may 2003 version benzamide == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3327 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.03273 0.02828 2.54230 -0.0982 1.25 1.77 3 4.00 -0.19279 -1.17344 1.88300 -0.0759 1.25 1.77 3 4.00 -0.16440 -1.19530 0.48661 -0.1689 1.25 1.77 3 4.00 0.00380 -0.02576 -0.22303 -0.0085 1.25 1.77 3 4.00 0.15054 1.17225 0.45140 -0.1510 1.25 1.77 3 4.00 0.22270 1.22846 1.92338 -0.1246 1.25 1.77 3 4.00 0.05115 -0.10151 -1.71662 0.6698 1.05 1.77 20 5.00 -0.32292 0.97781 -2.40299 -0.8985 0.88 1.64 17 6.00 0.42042 -1.14060 -2.28321 -0.5161 0.80 1.58 1 1.00 -0.11520 0.02437 3.61963 0.0975 0.39 1.10 1 1.00 -0.33678 -2.08692 2.43943 0.1175 0.39 1.10 1 1.00 -0.27664 -2.13269 -0.03834 0.1288 0.39 1.10 1 1.00 0.21357 2.09032 -0.11419 0.1088 0.39 1.10 1 1.00 0.45489 2.13135 2.46795 0.1393 0.39 1.10 28 1.00 -0.40709 0.95834 -3.40046 0.4113 0.39 1.10 28 1.00 -0.86530 1.69741 -1.96966 0.3687 0.39 1.10 == N.steps,original, condensed 4 96 120 144 24 30 36 == solutes,steps,vol, (A) 24 30 36 0.3200 0.3200 0.3200 0.03277 == no. electrons 46.00220 remaining-pixels 46.00210 14286 == q min and max 0.1000E-06 99.00 == electrons out low and high 0.9690E-04 0.0000E+00 == check renormalized total charges 46.000000 -46.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 30.00 cell parameters 5.607 5.046 22.053 90.00 90.66 90.00 90 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -27.50 -455.35 PIXEL lattice ec ep ed er et -75.2 -27.5 -75.9 92.0 -86.6 FF lattice e6 er e6r eqq etot -147.4 44.7 -102.7 -44.4 -147.2 PIXEL.II, may 2003 version benzoquinone == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4106 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00685 1.25517 -0.65986 -0.2318 1.25 1.77 3 4.00 0.00011 -0.00273 -1.41466 0.6108 1.25 1.77 3 4.00 -0.00683 1.25475 0.65164 -0.2356 1.25 1.77 5 6.00 -0.00523 -0.00301 -2.63297 -0.4502 0.80 1.58 3 4.00 0.00683 -1.25475 -0.65164 -0.2340 1.25 1.77 3 4.00 -0.00011 0.00273 1.41466 0.6124 1.25 1.77 3 4.00 -0.00685 -1.25517 0.65986 -0.2334 1.25 1.77 5 6.00 0.00523 0.00301 2.63297 -0.4506 0.80 1.58 1 1.00 0.02327 2.19497 -1.19170 0.1535 0.39 1.10 1 1.00 -0.02340 2.19619 1.18059 0.1528 0.39 1.10 1 1.00 0.02340 -2.19619 -1.18059 0.1525 0.39 1.10 1 1.00 -0.02327 -2.19497 1.19170 0.1538 0.39 1.10 == N.steps,original, condensed 4 84 120 144 21 30 36 == solutes,steps,vol, (A) 21 30 36 0.3200 0.3200 0.3200 0.03277 == no. electrons 39.98446 remaining-pixels 39.98349 9545 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9725E-03 0.0000E+00 == check renormalized total charges 40.000000 -40.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.055 6.795 5.767 90.00 101.47 90.00 107 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -9.22 -101.00 PIXEL lattice ec ep ed er et -36.7 -9.2 -70.3 44.8 -71.4 FF lattice e6 er e6r eqq etot -96.9 36.4 -60.5 -22.7 -83.2 PIXEL.II, may 2003 version cubane == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3772 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.37450 -1.20354 0.45038 -0.0450 1.05 1.77 3 4.00 0.00000 0.00000 1.35489 -0.0450 1.05 1.77 3 4.00 -0.85505 -0.92609 -0.45038 -0.0450 1.05 1.77 3 4.00 1.22954 -0.27745 -0.45038 -0.0450 1.05 1.77 3 4.00 0.85505 0.92609 0.45038 -0.0450 1.05 1.77 3 4.00 -1.22954 0.27745 0.45038 -0.0450 1.05 1.77 3 4.00 0.00000 0.00000 -1.35489 -0.0450 1.05 1.77 3 4.00 -0.37450 1.20354 -0.45038 -0.0450 1.05 1.77 1 1.00 0.64879 -2.17515 0.83395 0.0450 0.39 1.10 1 1.00 0.00000 0.00000 2.43483 0.0450 0.39 1.10 1 1.00 -1.55934 -1.64944 -0.83394 0.0450 0.39 1.10 1 1.00 2.20813 -0.52571 -0.83395 0.0450 0.39 1.10 1 1.00 1.55934 1.64944 0.83394 0.0450 0.39 1.10 1 1.00 -2.20813 0.52571 0.83395 0.0450 0.39 1.10 1 1.00 0.00000 0.00000 -2.43483 0.0450 0.39 1.10 1 1.00 -0.64879 2.17515 -0.83395 0.0450 0.39 1.10 == N.steps,original, condensed 4 120 120 120 30 30 30 == solutes,steps,vol, (A) 30 30 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 40.00572 remaining-pixels 40.00447 10927 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1242E-02 0.0000E+00 == check renormalized total charges 40.000000 -40.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 5.340 5.340 5.340 72.25 72.25 72.25 93 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -3.60 -11.38 PIXEL lattice ec ep ed er et -10.5 -3.6 -77.1 37.0 -54.2 FF lattice e6 er e6r eqq etot -101.8 37.4 -64.4 0.2 -64.2 PIXEL.II, may 2003 version diazanaphthalene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3321 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.00934 -1.30219 1.28251 0.2865 1.25 1.77 3 4.00 0.01032 1.29875 1.27990 0.2841 1.25 1.77 3 4.00 -0.00949 1.38041 -1.20083 -0.3214 1.25 1.77 3 4.00 -0.00396 0.69377 -2.36882 -0.0168 1.25 1.77 3 4.00 0.00469 -0.69172 -2.37994 -0.0211 1.25 1.77 3 4.00 0.00965 -1.37832 -1.21191 -0.3174 1.25 1.77 3 4.00 -0.00320 -0.69072 0.01548 0.1032 1.80 1.77 3 4.00 -0.00072 0.68859 0.00826 0.1203 1.80 1.77 4 5.00 -0.00596 -0.68638 2.42433 -0.3313 0.88 1.64 4 5.00 0.00632 0.68641 2.41770 -0.3319 0.88 1.64 1 1.00 -0.01765 -2.38184 1.30684 0.0066 0.39 1.10 1 1.00 0.02334 2.37834 1.30490 0.0049 0.39 1.10 1 1.00 -0.02066 2.46035 -1.20714 0.1687 0.39 1.10 1 1.00 -0.00635 1.23381 -3.30409 0.0982 0.39 1.10 1 1.00 0.00749 -1.22421 -3.31947 0.1022 0.39 1.10 1 1.00 0.02353 -2.45814 -1.22308 0.1667 0.39 1.10 == N.steps,original, condensed 4 84 132 144 21 33 36 == solutes,steps,vol, (A) 21 33 36 0.3200 0.3200 0.3200 0.03277 == no. electrons 47.99241 remaining-pixels 47.99128 12027 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1137E-02 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 13.695 10.557 9.285 90.00 90.00 90.00 92 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -13.19 -43.17 PIXEL lattice ec ep ed er et -39.5 -13.2 -87.2 49.3 -90.6 FF lattice e6 er e6r eqq etot -115.9 36.5 -79.4 -24.0 -103.3 PIXEL.II, may 2003 version p-dichlorobenzene == 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.361 5.963 3.959 92.13 113.24 91.42 93 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -7.38 -25.91 PIXEL lattice ec ep ed er et -18.7 -7.4 -84.0 42.5 -67.7 FF lattice e6 er e6r eqq etot -96.7 30.8 -66.0 -4.1 -70.1 PIXEL.II, may 2003 version dicyanobenzene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3749 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.00616 -0.00504 1.37396 0.0381 1.25 1.77 3 4.00 -0.00346 -1.21331 0.68963 -0.1310 1.25 1.77 3 4.00 -0.00351 1.20876 0.69224 -0.1296 1.25 1.77 3 4.00 -0.00389 -0.00383 2.81504 0.3482 1.25 1.77 4 5.00 0.00586 0.00358 3.95948 -0.4258 0.88 1.64 3 4.00 0.00351 -1.20876 -0.69224 -0.1295 1.25 1.77 3 4.00 0.00346 1.21331 -0.68963 -0.1309 1.25 1.77 3 4.00 0.00616 0.00504 -1.37396 0.0383 1.25 1.77 3 4.00 0.00389 0.00383 -2.81504 0.3479 1.25 1.77 4 5.00 -0.00586 -0.00358 -3.95948 -0.4257 0.88 1.64 1 1.00 -0.00677 -2.14722 1.23192 0.1502 0.39 1.10 1 1.00 -0.00688 2.13995 1.23927 0.1499 0.39 1.10 1 1.00 0.00688 -2.13995 -1.23927 0.1499 0.39 1.10 1 1.00 0.00677 2.14722 -1.23192 0.1501 0.39 1.10 == N.steps,original, condensed 4 84 120 180 21 30 45 == solutes,steps,vol, (A) 21 30 45 0.3200 0.3200 0.3200 0.03277 == no. electrons 45.98812 remaining-pixels 45.98690 12074 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1224E-02 0.0000E+00 == check renormalized total charges 46.000000 -46.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 3.843 6.575 7.313 114.50 93.53 96.99 89 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -9.25 -47.89 PIXEL lattice ec ep ed er et -42.4 -9.3 -83.3 45.5 -89.4 FF lattice e6 er e6r eqq etot -121.4 39.3 -82.1 -30.8 -113.0 PIXEL.II, may 2003 version dimethylsulfone == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4424 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00000 0.91704 1.39458 -0.5996 1.05 1.77 5 6.00 1.23646 -0.93902 0.00000 -0.5067 0.80 1.58 9 6.00 0.00000 -0.18454 0.00000 1.0071 3.00 1.81 3 4.00 0.00000 0.91704 -1.39458 -0.5996 1.05 1.77 5 6.00 -1.23646 -0.93902 0.00000 -0.5067 0.80 1.58 1 1.00 0.00000 0.34255 2.30913 0.2255 0.39 1.10 1 1.00 0.85743 1.57188 1.34466 0.1886 0.39 1.10 1 1.00 -0.85743 1.57188 1.34466 0.1886 0.39 1.10 1 1.00 0.00000 0.34255 -2.30913 0.2255 0.39 1.10 1 1.00 -0.85743 1.57188 -1.34466 0.1886 0.39 1.10 1 1.00 0.85743 1.57188 -1.34466 0.1886 0.39 1.10 == N.steps,original, condensed 4 108 108 120 27 27 30 == solutes,steps,vol, (A) 27 27 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 31.99435 remaining-pixels 31.99333 8702 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1022E-02 0.0000E+00 == check renormalized total charges 32.000000 -32.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.360 8.035 7.340 90.00 90.00 90.00 135 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -14.74 -52.30 PIXEL lattice ec ep ed er et -50.3 -14.7 -68.0 42.1 -90.9 FF lattice e6 er e6r eqq etot -87.9 30.1 -57.8 -38.5 -96.3 PIXEL.II, may 2003 version dinitrobenzene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3982 0.00 == Solute atoms Z x,y,z charge polar. vdW R 5 6.00 0.11579 1.07435 -3.38551 -0.3686 0.80 1.58 5 6.00 -0.10798 -1.07102 -3.39557 -0.3697 0.80 1.58 4 5.00 -0.00705 0.00127 -2.82363 0.6379 0.88 1.64 3 4.00 -0.00390 -0.00091 -1.34542 0.0813 1.25 1.77 3 4.00 -0.08953 1.20738 -0.69267 -0.1560 1.25 1.77 3 4.00 0.08466 -1.21011 -0.69346 -0.1577 1.25 1.77 3 4.00 -0.08466 1.21011 0.69346 -0.1556 1.25 1.77 3 4.00 0.08953 -1.20738 0.69267 -0.1528 1.25 1.77 3 4.00 0.00390 0.00091 1.34542 0.0791 1.25 1.77 4 5.00 0.00705 -0.00127 2.82363 0.6382 0.88 1.64 5 6.00 -0.11579 -1.07435 3.38551 -0.3688 0.80 1.58 5 6.00 0.10798 1.07102 3.39557 -0.3696 0.80 1.58 1 1.00 -0.15890 2.13127 -1.24741 0.1651 0.39 1.10 1 1.00 0.14909 -2.13596 -1.24698 0.1665 0.39 1.10 1 1.00 -0.14909 2.13596 1.24698 0.1662 0.39 1.10 1 1.00 0.15890 -2.13127 1.24741 0.1645 0.39 1.10 == N.steps,original, condensed 4 84 120 168 21 30 42 == solutes,steps,vol, (A) 21 30 42 0.3200 0.3200 0.3200 0.03277 == no. electrons 62.03170 remaining-pixels 62.03061 11692 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1092E-02 0.0000E+00 == check renormalized total charges 62.000000 -62.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 11.134 5.459 5.681 90.00 92.26 90.00 75 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -10.63 -59.10 PIXEL lattice ec ep ed er et -38.6 -10.6 -90.6 49.4 -90.4 FF lattice e6 er e6r eqq etot -155.7 52.4 -103.3 -25.5 -128.8 PIXEL.II, may 2003 version formic acid == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4603 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.54019 0.00000 0.00000 0.5749 1.05 1.77 18 6.00 1.15507 1.15451 0.00000 -0.5668 0.80 1.58 17 6.00 1.11491 -1.07792 -0.00050 -0.5016 0.80 1.58 26 1.00 2.13747 0.97318 -0.04630 0.4450 0.39 1.10 1 1.00 -0.54019 0.00000 0.00000 0.0485 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 CRYSTAL; between 0.00 15.00 top cutoff 35.00 cell parameters 10.241 3.544 5.356 90.00 90.00 90.00 281 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -43.35 -747.92 PIXEL lattice ec ep ed er et -84.1 -43.3 -42.9 120.3 -50.1 FF lattice e6 er e6r eqq etot -109.0 60.8 -48.1 -43.9 -92.0 PIXEL.II, may 2003 version formamide == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4088 0.00 == Solute atoms Z x,y,z charge polar. vdW R 17 6.00 -1.37158 1.01447 0.00000 -0.5171 0.80 1.58 20 5.00 0.65857 0.00000 0.00000 -0.8810 0.88 1.64 3 4.00 -0.65857 0.00000 0.00000 0.5923 1.05 1.77 28 1.00 1.14534 -0.87198 -0.04733 0.3887 0.39 1.10 28 1.00 1.15684 0.86613 0.03896 0.4249 0.39 1.10 1 1.00 -1.15611 -0.95868 -0.00011 -0.0078 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 CRYSTAL; between 0.00 15.00 top cutoff 35.00 cell parameters 3.604 9.041 6.994 90.00 100.50 90.00 252 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -27.95 -450.42 PIXEL lattice ec ep ed er et -79.9 -28.0 -38.5 85.7 -60.7 FF lattice e6 er e6r eqq etot -97.2 34.5 -62.7 -50.8 -113.6 PIXEL.II, may 2003 version fumaronitrile == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4383 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00011 0.44848 -0.43436 -0.2138 1.25 1.77 3 4.00 0.00415 0.07619 -1.86716 0.4820 1.25 1.77 4 5.00 -0.00224 -0.10804 -2.95457 -0.4614 0.88 1.64 3 4.00 -0.00011 -0.44848 0.43436 -0.2124 1.25 1.77 3 4.00 -0.00415 -0.07619 1.86716 0.4822 1.25 1.77 4 5.00 0.00224 0.10804 2.95457 -0.4614 0.88 1.64 1 1.00 -0.00262 1.48827 -0.14255 0.1933 0.39 1.10 1 1.00 0.00262 -1.48827 0.14255 0.1934 0.39 1.10 == N.steps,original, condensed 4 84 96 156 21 24 39 == solutes,steps,vol, (A) 21 24 39 0.3200 0.3200 0.3200 0.03277 == no. electrons 27.99348 remaining-pixels 27.99257 8266 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9085E-03 0.0000E+00 == check renormalized total charges 28.000000 -28.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 35.00 cell parameters 3.902 5.609 9.970 90.00 99.90 90.00 119 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -9.55 -47.73 PIXEL lattice ec ep ed er et -41.0 -9.5 -56.5 30.8 -76.2 FF lattice e6 er e6r eqq etot -80.0 27.9 -52.1 -33.7 -85.8 PIXEL.II, may 2003 version n-hexane == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4372 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.00136 0.21394 3.21572 -0.3347 1.05 1.77 3 4.00 0.00187 -0.54216 1.88692 0.2759 1.05 1.77 3 4.00 0.00328 0.37164 0.66469 -0.0959 1.05 1.77 3 4.00 -0.00302 -0.37164 -0.66469 -0.0952 1.05 1.77 3 4.00 -0.00162 0.54216 -1.88692 0.2763 1.05 1.77 3 4.00 0.00161 -0.21394 -3.21572 -0.3361 1.05 1.77 1 1.00 -0.88390 0.83362 3.27519 0.0745 0.39 1.10 1 1.00 -0.00539 -0.49303 4.03216 0.0741 0.39 1.10 1 1.00 0.87972 0.83530 3.27848 0.0745 0.39 1.10 1 1.00 -0.85896 -1.19299 1.84475 -0.0510 0.39 1.10 1 1.00 0.86412 -1.19129 1.84800 -0.0481 0.39 1.10 1 1.00 -0.85332 1.02783 0.70974 0.0158 0.39 1.10 1 1.00 0.86591 1.02009 0.70597 0.0145 0.39 1.10 1 1.00 -0.86566 -1.02009 -0.70597 0.0164 0.39 1.10 1 1.00 0.85358 -1.02783 -0.70974 0.0138 0.39 1.10 1 1.00 -0.86382 1.19129 -1.84799 -0.0509 0.39 1.10 1 1.00 0.85921 1.19299 -1.84475 -0.0483 0.39 1.10 1 1.00 -0.87946 -0.83530 -3.27848 0.0744 0.39 1.10 1 1.00 -0.00074 0.49301 -4.03219 0.0745 0.39 1.10 1 1.00 0.88412 -0.83362 -3.27520 0.0752 0.39 1.10 == N.steps,original, condensed 4 84 96 168 21 24 42 == solutes,steps,vol, (A) 21 24 42 0.3200 0.3200 0.3200 0.03277 == no. electrons 37.99652 remaining-pixels 37.99521 12788 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1306E-02 0.0000E+00 == check renormalized total charges 38.000000 -38.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 4.170 4.700 8.570 96.60 87.20 105.00 91 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -3.45 -16.58 PIXEL lattice ec ep ed er et -9.7 -3.4 -83.1 35.5 -60.8 FF lattice e6 er e6r eqq etot -80.7 33.1 -47.6 0.1 -47.5 PIXEL.II, may 2003 version imidazole == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3153 0.00 == Solute atoms Z x,y,z charge polar. vdW R 19 5.00 1.28862 1.10810 0.01026 -0.3100 0.88 1.64 3 4.00 0.54006 0.00000 0.00000 0.2397 1.25 1.77 4 5.00 1.27610 -1.09067 -0.00996 -0.5170 0.88 1.64 3 4.00 2.56980 -0.64739 -0.01288 0.1219 1.25 1.77 3 4.00 2.59146 0.70990 0.00000 -0.1790 1.25 1.77 1 1.00 -0.54006 0.00000 0.00000 0.0764 0.39 1.10 1 1.00 3.44349 -1.28234 -0.02412 0.0841 0.39 1.10 1 1.00 3.46475 1.34497 0.00164 0.1447 0.39 1.10 27 1.00 0.96714 2.05401 -0.02672 0.3392 0.39 1.10 == N.steps,original, condensed 4 120 108 84 30 27 21 == solutes,steps,vol, (A) 30 27 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 25.99774 remaining-pixels 25.99679 7487 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9509E-03 0.0000E+00 == check renormalized total charges 26.000000 -26.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.732 5.458 9.779 90.00 117.26 90.00 155 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -34.62 -319.27 PIXEL lattice ec ep ed er et -77.8 -34.6 -43.0 81.8 -73.7 FF lattice e6 er e6r eqq etot -85.0 103.0 17.9 -41.8 -23.8 PIXEL.II, may 2003 version maleic anhydride == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4506 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00003 0.15573 -1.11775 0.7066 1.05 1.77 3 4.00 0.00074 -1.24200 -0.67020 -0.2377 1.25 1.77 3 4.00 0.00273 -1.25399 0.63292 -0.2468 1.25 1.77 3 4.00 -0.00079 0.13455 1.12153 0.6983 1.05 1.77 5 6.00 0.01870 0.96583 0.01594 -0.4190 0.80 1.58 5 6.00 -0.01043 0.62071 -2.20574 -0.4295 0.80 1.58 5 6.00 -0.01106 0.59895 2.22216 -0.4292 0.80 1.58 1 1.00 -0.00022 -2.11144 -1.31088 0.1786 0.39 1.10 1 1.00 0.00634 -2.13817 1.25300 0.1786 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.180 11.231 5.390 90.00 90.00 90.00 133 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -8.79 -24.98 PIXEL lattice ec ep ed er et -36.9 -8.8 -57.0 28.9 -73.7 FF lattice e6 er e6r eqq etot -91.5 37.0 -54.6 -29.6 -84.1 PIXEL.II, may 2003 version naphthoquinone == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3486 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.01275 1.41143 0.95666 0.5584 1.25 1.77 3 4.00 -0.00868 -0.69670 -0.23146 -0.1070 1.25 1.77 3 4.00 0.04808 0.71483 2.26214 -0.2384 1.25 1.77 3 4.00 0.01100 -0.59507 2.32985 -0.2412 1.25 1.77 3 4.00 0.00234 -1.33907 1.08467 0.5676 1.25 1.77 3 4.00 -0.04730 -1.40971 -1.39163 -0.0637 1.25 1.77 3 4.00 0.02050 -0.77099 -2.66598 -0.1216 1.25 1.77 3 4.00 0.06068 0.59889 -2.71792 -0.1048 1.25 1.77 3 4.00 -0.03570 1.33065 -1.51592 -0.0982 1.25 1.77 3 4.00 -0.02492 0.69346 -0.27758 -0.0615 1.25 1.77 5 6.00 -0.03517 2.61857 0.94128 -0.4546 0.80 1.58 5 6.00 0.00034 -2.55490 1.14473 -0.4554 0.80 1.58 1 1.00 0.10517 1.29322 3.17241 0.1576 0.39 1.10 1 1.00 -0.01232 -1.10317 3.28259 0.1671 0.39 1.10 1 1.00 -0.13132 -2.48545 -1.34581 0.1127 0.39 1.10 1 1.00 0.03976 -1.35605 -3.57354 0.1313 0.39 1.10 1 1.00 0.16446 1.10924 -3.66407 0.1296 0.39 1.10 1 1.00 -0.11956 2.40660 -1.55665 0.1224 0.39 1.10 == N.steps,original, condensed 4 84 144 156 21 36 39 == solutes,steps,vol, (A) 21 36 39 0.3200 0.3200 0.3200 0.03277 == no. electrons 58.00029 remaining-pixels 57.99904 13144 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1253E-02 0.0000E+00 == check renormalized total charges 58.000000 -58.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 8.270 7.760 11.710 90.00 99.50 90.00 77 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -11.18 -79.13 PIXEL lattice ec ep ed er et -37.3 -11.2 -97.9 57.2 -89.1 FF lattice e6 er e6r eqq etot -145.3 50.1 -95.2 -19.0 -114.3 PIXEL.II, may 2003 version naphthalene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.2834 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.00269 0.70542 2.41069 -0.1000 1.25 1.77 3 4.00 0.00466 1.40244 1.23581 -0.2520 1.25 1.77 3 4.00 -0.00055 0.70973 -0.00362 0.1960 1.80 1.77 3 4.00 -0.00373 1.39921 -1.24117 -0.2520 1.25 1.77 3 4.00 0.00073 0.70111 -2.41868 -0.1000 1.25 1.77 3 4.00 0.00269 -0.70542 -2.41069 -0.1000 1.25 1.77 3 4.00 -0.00466 -1.40244 -1.23581 -0.2520 1.25 1.77 3 4.00 0.00055 -0.70973 0.00362 0.1960 1.80 1.77 3 4.00 0.00373 -1.39921 1.24117 -0.2520 1.25 1.77 3 4.00 -0.00073 -0.70111 2.41868 -0.1000 1.25 1.77 1 1.00 -0.01008 1.24255 3.34763 0.1140 0.39 1.10 1 1.00 0.01445 2.48229 1.24975 0.1400 0.39 1.10 1 1.00 -0.00966 2.47907 -1.25569 0.1400 0.39 1.10 1 1.00 0.00277 1.23304 -3.35861 0.1140 0.39 1.10 1 1.00 0.01008 -1.24255 -3.34763 0.1140 0.39 1.10 1 1.00 -0.01445 -2.48229 -1.24975 0.1400 0.39 1.10 1 1.00 0.00966 -2.47907 1.25569 0.1400 0.39 1.10 1 1.00 -0.00277 -1.23304 3.35861 0.1140 0.39 1.10 == N.steps,original, condensed 4 84 120 144 21 30 36 == solutes,steps,vol, (A) 21 30 36 0.3200 0.3200 0.3200 0.03277 == no. electrons 47.99383 remaining-pixels 47.99272 13146 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1107E-02 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 8.213 5.973 8.648 90.00 123.39 90.00 81 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -8.75 -31.56 PIXEL lattice ec ep ed er et -19.6 -8.7 -87.6 46.4 -69.5 FF lattice e6 er e6r eqq etot -111.7 40.0 -71.7 -6.4 -78.1 PIXEL.II, may 2003 version nitrotoluene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3579 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.02126 0.01664 0.70435 0.1216 1.25 1.77 3 4.00 -0.01060 -1.22421 0.03850 -0.2496 1.25 1.77 3 4.00 -0.00715 -1.18829 -1.34284 -0.1431 1.25 1.77 3 4.00 0.00001 -0.00201 -2.06319 0.2339 1.25 1.77 3 4.00 -0.00298 1.19795 -1.33417 -0.1499 1.25 1.77 3 4.00 -0.00553 1.19746 0.04855 -0.2349 1.25 1.77 3 4.00 0.01134 0.00706 -3.56512 -0.4756 1.05 1.77 4 5.00 0.03240 0.00084 2.18067 0.6454 0.88 1.64 5 6.00 -0.00859 1.06233 2.77141 -0.3870 0.80 1.58 5 6.00 0.00364 -1.06819 2.74910 -0.3845 0.80 1.58 1 1.00 -0.00494 -2.15847 0.58152 0.1721 0.39 1.10 1 1.00 -0.01007 -2.12247 -1.88489 0.1363 0.39 1.10 1 1.00 -0.00295 2.13901 -1.86292 0.1393 0.39 1.10 1 1.00 0.00554 2.12769 0.59685 0.1626 0.39 1.10 1 1.00 0.21879 1.00669 -3.91731 0.1335 0.39 1.10 1 1.00 -0.95191 -0.31220 -3.93484 0.1429 0.39 1.10 1 1.00 0.77537 -0.66682 -3.92364 0.1369 0.39 1.10 == N.steps,original, condensed 4 96 120 156 24 30 39 == solutes,steps,vol, (A) 24 30 39 0.3200 0.3200 0.3200 0.03277 == no. electrons 51.98575 remaining-pixels 51.98448 12056 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1265E-02 0.0000E+00 == check renormalized total charges 52.000000 -52.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 6.430 14.070 15.660 90.00 90.00 90.00 77 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -6.97 -30.67 PIXEL lattice ec ep ed er et -23.0 -7.0 -76.0 37.6 -68.3 FF lattice e6 er e6r eqq etot -115.8 31.3 -84.4 -13.0 -97.5 PIXEL.II, may 2003 version oxalic acid (oxal03) == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4535 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.76851 0.00000 0.00000 0.5895 1.05 1.77 17 6.00 -1.41704 1.01761 0.00000 -0.4672 0.80 1.58 18 6.00 -1.22721 -1.22239 -0.00532 -0.5558 0.80 1.58 3 4.00 0.76851 0.00000 0.00000 0.5797 1.05 1.77 17 6.00 1.41704 -1.01761 0.00000 -0.4642 0.80 1.58 18 6.00 1.22721 1.22239 0.00532 -0.5529 0.80 1.58 26 1.00 -2.22179 -1.16002 -0.08609 0.4353 0.39 1.10 26 1.00 2.22179 1.16002 0.08609 0.4356 0.39 1.10 == N.steps,original, condensed 4 120 108 84 30 27 21 == solutes,steps,vol, (A) 30 27 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 33.99102 remaining-pixels 33.99019 6562 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8361E-03 0.0000E+00 == check renormalized total charges 34.000000 -34.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 6.548 7.844 6.086 90.00 90.00 90.00 175 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -53.02 -592.24 PIXEL lattice ec ep ed er et -117.2 -53.0 -68.7 137.7 -101.1 FF lattice e6 er e6r eqq etot -164.6 93.2 -71.4 -74.5 -145.9 PIXEL.II, may 2003 version pyridone == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3082 0.00 == Solute atoms Z x,y,z charge polar. vdW R 19 5.00 -0.68589 0.00000 0.00000 -0.3316 0.88 1.64 17 6.00 1.32276 -1.07155 -0.04014 -0.5798 0.80 1.58 3 4.00 0.68589 0.00000 0.00000 0.6108 1.05 1.77 3 4.00 1.29163 1.30656 0.03237 -0.2851 1.25 1.77 3 4.00 0.52438 2.43001 0.02285 0.0109 1.25 1.77 3 4.00 -0.89015 2.35130 0.00000 -0.2413 1.25 1.77 3 4.00 -1.45068 1.12067 0.00384 -0.0096 1.25 1.77 27 1.00 -1.18801 -0.90438 -0.02362 0.3098 0.39 1.10 1 1.00 2.38040 1.35664 0.05662 0.1454 0.39 1.10 1 1.00 1.00525 3.41132 0.06242 0.1002 0.39 1.10 1 1.00 -1.52239 3.23075 -0.01557 0.1421 0.39 1.10 1 1.00 -2.53726 0.93733 0.01967 0.1282 0.39 1.10 == N.steps,original, condensed 4 120 132 84 30 33 21 == solutes,steps,vol, (A) 30 33 21 0.3200 0.3200 0.3200 0.03277 == no. electrons 36.00187 remaining-pixels 36.00080 9270 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1066E-02 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 13.645 5.900 5.692 90.00 90.00 90.00 135 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -32.30 -671.29 PIXEL lattice ec ep ed er et -79.3 -32.3 -63.0 101.7 -72.9 FF lattice e6 er e6r eqq etot -135.9 56.3 -79.6 -47.8 -127.3 PIXEL.II, may 2003 version pyrimidine == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3817 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.00178 -0.13389 1.28662 0.8254 1.25 1.77 3 4.00 -0.00354 1.22612 -0.48813 0.6037 1.25 1.77 3 4.00 0.00369 0.12859 -1.33731 -0.6592 1.25 1.77 3 4.00 -0.00104 -1.09271 -0.74142 0.5934 1.25 1.77 4 5.00 0.00199 1.10478 0.83773 -0.7713 0.88 1.64 4 5.00 -0.00291 -1.24817 0.59331 -0.7686 0.88 1.64 1 1.00 0.00597 -0.24645 2.36071 -0.0418 0.39 1.10 1 1.00 -0.01406 2.21638 -0.91914 0.0018 0.39 1.10 1 1.00 0.01257 0.23893 -2.41163 0.2113 0.39 1.10 1 1.00 -0.00337 -1.97389 -1.36580 0.0053 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 29.99616 remaining-pixels 29.99520 8313 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9568E-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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 11.698 9.493 3.806 90.00 90.00 90.00 129 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -8.16 -46.55 PIXEL lattice ec ep ed er et -28.6 -8.2 -58.6 35.9 -59.4 FF lattice e6 er e6r eqq etot -81.1 25.4 -55.6 -15.3 -70.9 PIXEL.II, may 2003 version phthalic anhydride == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3821 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.02105 0.69563 -0.17047 0.0000 1.05 1.77 3 4.00 -0.00657 -0.69184 -0.17631 0.0000 1.05 1.77 3 4.00 -0.02418 -1.42542 -1.34429 0.0000 1.25 1.77 3 4.00 -0.02819 -0.69255 -2.54590 0.0000 1.25 1.77 3 4.00 0.01236 0.69195 -2.52780 0.0000 1.25 1.77 3 4.00 0.03844 1.42149 -1.35699 0.0000 1.25 1.77 3 4.00 -0.00643 1.13904 1.22644 0.0000 1.25 1.77 3 4.00 0.00523 -1.13814 1.22484 0.0000 1.25 1.77 5 6.00 -0.02089 2.22633 1.71511 0.0000 0.80 1.58 5 6.00 0.04135 -2.22476 1.71390 0.0000 0.80 1.58 5 6.00 -0.02887 -0.00208 2.03111 0.0000 0.80 1.58 1 1.00 -0.03440 -2.50535 -1.33705 0.0000 0.39 1.10 1 1.00 -0.06320 -1.21446 -3.49082 0.0000 0.39 1.10 1 1.00 0.02404 1.22208 -3.46871 0.0000 0.39 1.10 1 1.00 0.07068 2.50096 -1.36152 0.0000 0.39 1.10 == N.steps,original, condensed 4 84 132 144 21 33 36 == solutes,steps,vol, (A) 21 33 36 0.3200 0.3200 0.3200 0.03277 == no. electrons 53.99259 remaining-pixels 53.99149 11441 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1107E-02 0.0000E+00 == check renormalized total charges 54.000000 -54.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.859 14.173 5.911 90.00 90.00 90.00 85 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -9.44 -46.34 PIXEL lattice ec ep ed er et -35.0 -9.4 -86.6 46.8 -84.3 FF lattice e6 er e6r eqq etot -135.5 48.5 -86.9 0.0 -86.9 PIXEL.II, may 2003 version pyrazine == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3652 0.00 == Solute atoms Z x,y,z charge polar. vdW R 4 5.00 0.00000 1.38340 0.00000 -0.4811 0.88 1.64 3 4.00 0.00000 0.67819 -1.10886 0.2155 1.25 1.77 3 4.00 0.00000 0.67819 1.10886 0.2155 1.25 1.77 3 4.00 0.00000 -0.67819 -1.10886 0.2155 1.25 1.77 3 4.00 0.00000 -0.67819 1.10886 0.2155 1.25 1.77 4 5.00 0.00000 -1.38340 0.00000 -0.4811 0.88 1.64 1 1.00 0.00000 1.19802 -2.05555 0.0251 0.39 1.10 1 1.00 0.00000 1.19802 2.05555 0.0251 0.39 1.10 1 1.00 0.00000 -1.19802 -2.05555 0.0251 0.39 1.10 1 1.00 0.00000 -1.19802 2.05555 0.0251 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 29.99246 remaining-pixels 29.99148 8292 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.9794E-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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 9.316 3.815 5.911 90.00 90.00 90.00 129 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -7.17 -34.40 PIXEL lattice ec ep ed er et -27.6 -7.2 -55.8 34.7 -55.9 FF lattice e6 er e6r eqq etot -81.6 25.3 -56.2 -6.0 -62.3 PIXEL.II, may 2003 version succinic acid == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4478 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.09858 -0.51444 -0.55089 -0.1544 1.05 1.77 3 4.00 -0.01979 0.08865 -1.92471 0.6748 1.05 1.77 17 6.00 -0.02190 1.29487 -2.14434 -0.5286 0.80 1.58 18 6.00 0.04033 -0.82561 -2.87637 -0.6017 0.80 1.58 3 4.00 0.09858 0.51444 0.55089 -0.0676 1.05 1.77 3 4.00 0.01979 -0.08865 1.92471 0.6474 1.05 1.77 17 6.00 0.02190 -1.29487 2.14434 -0.5216 0.80 1.58 18 6.00 -0.04033 0.82561 2.87637 -0.6092 0.80 1.58 1 1.00 0.64884 -1.28838 -0.45605 0.0782 0.39 1.10 1 1.00 -1.05799 -0.99440 -0.42504 0.0769 0.39 1.10 1 1.00 1.05799 0.99440 0.42504 0.0612 0.39 1.10 1 1.00 -0.64884 1.28838 0.45605 0.0645 0.39 1.10 26 1.00 0.04115 -0.40393 -3.78326 0.4368 0.39 1.10 26 1.00 -0.04115 0.40393 3.78326 0.4434 0.39 1.10 == N.steps,original, condensed 4 96 108 156 24 27 39 == solutes,steps,vol, (A) 24 27 39 0.3200 0.3200 0.3200 0.03277 == no. electrons 45.99268 remaining-pixels 45.99159 9857 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1086E-02 0.0000E+00 == check renormalized total charges 46.000000 -46.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 5.464 8.766 5.004 90.00 93.29 90.00 125 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -72.46-1514.77 PIXEL lattice ec ep ed er et -150.4 -72.5 -101.1 209.4 -114.6 FF lattice e6 er e6r eqq etot -226.3 101.9 -124.4 -76.8 -201.2 PIXEL.II, may 2003 version succinic anhydride == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4540 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.00475 0.19384 -1.13883 0.6963 1.05 1.77 5 6.00 0.00190 0.71354 -2.20960 -0.4716 0.80 1.58 3 4.00 -0.00179 0.20582 1.13586 0.6963 1.05 1.77 5 6.00 0.01024 0.71291 2.20862 -0.4716 0.80 1.58 5 6.00 -0.00777 0.98490 -0.00486 -0.4020 0.80 1.58 3 4.00 0.01266 -1.24539 -0.75077 -0.2435 1.05 1.77 1 1.00 0.93633 -1.69224 -1.08624 0.1099 0.39 1.10 1 1.00 -0.88604 -1.72141 -1.11557 0.1099 0.39 1.10 3 4.00 -0.01240 -1.23491 0.75677 -0.2435 1.05 1.77 1 1.00 0.88408 -1.70719 1.13010 0.1099 0.39 1.10 1 1.00 -0.93167 -1.68615 1.10023 0.1099 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 37.99062 remaining-pixels 37.98977 8213 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8581E-03 0.0000E+00 == check renormalized total charges 38.000000 -38.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 5.426 6.975 11.717 90.00 90.00 90.00 133 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -13.15 -34.53 PIXEL lattice ec ep ed er et -47.0 -13.2 -65.9 37.8 -88.2 FF lattice e6 er e6r eqq etot -104.3 43.6 -60.7 -38.2 -98.9 PIXEL.II, may 2003 version tetroxocane == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.4584 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 0.22385 -1.19729 1.19203 0.2566 1.05 1.77 3 4.00 0.22219 1.18404 1.20164 0.2640 1.05 1.77 5 6.00 -0.30155 -0.00086 1.72442 -0.3536 0.80 1.58 5 6.00 -0.38558 -1.59475 -0.00379 -0.3358 0.80 1.58 5 6.00 -0.38558 1.59476 0.00380 -0.3358 0.80 1.58 3 4.00 0.22219 -1.18404 -1.20163 0.2639 1.05 1.77 3 4.00 0.22385 1.19729 -1.19202 0.2565 1.05 1.77 5 6.00 -0.30155 0.00087 -1.72442 -0.3535 0.80 1.58 1 1.00 1.28501 -1.07954 1.02948 0.0212 0.39 1.10 1 1.00 0.12443 -1.98662 1.92243 0.0664 0.39 1.10 1 1.00 1.28318 1.06363 1.03977 0.0180 0.39 1.10 1 1.00 0.12813 1.96983 1.93647 0.0632 0.39 1.10 1 1.00 0.12809 -1.96988 -1.93657 0.0632 0.39 1.10 1 1.00 1.28318 -1.06363 -1.03977 0.0180 0.39 1.10 1 1.00 0.12443 1.98657 -1.92253 0.0665 0.39 1.10 1 1.00 1.28505 1.07955 -1.02947 0.0212 0.39 1.10 == N.steps,original, condensed 4 96 120 120 24 30 30 == solutes,steps,vol, (A) 24 30 30 0.3200 0.3200 0.3200 0.03277 == no. electrons 47.98350 remaining-pixels 47.98241 10200 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1096E-02 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 11.455 4.160 12.232 90.00 108.40 90.00 101 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -14.60 -51.74 PIXEL lattice ec ep ed er et -36.4 -14.6 -81.0 41.6 -90.4 FF lattice e6 er e6r eqq etot -108.2 32.3 -75.9 -21.6 -97.5 PIXEL.II, may 2003 version triazole == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.3730 0.00 == Solute atoms Z x,y,z charge polar. vdW R 4 5.00 -0.00584 -0.60164 0.88640 -0.0708 0.88 1.64 4 5.00 -0.00401 -1.12155 -0.36603 -0.4982 0.88 1.64 3 4.00 0.00025 -0.04180 -1.12945 0.4807 1.25 1.77 4 5.00 0.00249 1.13154 -0.43778 -0.5840 0.88 1.64 3 4.00 0.00072 0.72858 0.83014 0.2361 1.25 1.77 27 1.00 0.04764 -1.23827 1.71369 0.3074 0.39 1.10 1 1.00 0.01186 -0.09601 -2.21119 0.0444 0.39 1.10 1 1.00 -0.01384 1.35519 1.71523 0.0843 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 25.99370 remaining-pixels 25.99282 6895 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.8789E-03 0.0000E+00 == check renormalized total charges 26.000000 -26.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 9.760 9.345 6.989 90.00 90.00 90.00 169 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -44.00 -371.71 PIXEL lattice ec ep ed er et -94.4 -44.0 -52.3 107.4 -83.3 FF lattice e6 er e6r eqq etot -107.5 139.1 31.7 -48.0 -16.3 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 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 9.647 9.647 7.281 90.00 90.00 120.00 159 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -6.21 -17.65 PIXEL lattice ec ep ed er et -24.4 -6.2 -60.9 31.4 -60.1 FF lattice e6 er e6r eqq etot -87.1 24.2 -62.9 -15.9 -78.7 PIXEL.II, may 2003 version tetrathiafulvalene == Scaling, Edisp,Epol,Erep(tot-exp) 3.250 170.00 3300.00 0.970 == 6-exp UNI potentials used == Solute ion. potential and charge 0.2420 0.00 == Solute atoms Z x,y,z charge polar. vdW R 3 4.00 -0.01202 -0.65875 3.15055 -0.1657 1.25 1.77 3 4.00 -0.02494 0.65561 3.14601 -0.1685 1.25 1.77 3 4.00 0.01549 0.00091 0.67488 -0.0051 1.25 1.77 9 6.00 0.01646 -1.47705 1.62343 -0.0221 3.00 1.81 9 6.00 0.02088 1.47785 1.62636 -0.0183 3.00 1.81 3 4.00 -0.01549 -0.00091 -0.67488 -0.0131 1.25 1.77 9 6.00 -0.01646 1.47705 -1.62343 -0.0199 3.00 1.81 9 6.00 -0.02088 -1.47785 -1.62636 -0.0169 3.00 1.81 3 4.00 0.01202 0.65875 -3.15055 -0.1690 1.25 1.77 3 4.00 0.02494 -0.65561 -3.14601 -0.1708 1.25 1.77 1 1.00 -0.01880 -1.21221 4.07826 0.1917 0.39 1.10 1 1.00 -0.06364 1.20991 4.07229 0.1908 0.39 1.10 1 1.00 0.01880 1.21221 -4.07826 0.1935 0.39 1.10 1 1.00 0.06364 -1.20991 -4.07229 0.1933 0.39 1.10 == N.steps,original, condensed 4 96 132 156 24 33 39 == solutes,steps,vol, (A) 24 33 39 0.3200 0.3200 0.3200 0.03277 == no. electrons 52.01220 remaining-pixels 52.01054 16382 == q min and max 0.1000E-05 99.00 == electrons out low and high 0.1665E-02 0.0000E+00 == check renormalized total charges 52.000000 -52.000000 ===== Start energy calculations ===== collision parameter, damp factors for Edisp and Epol 0.1600 3.250 170.0 CRYSTAL; between 0.00 15.00 top cutoff 25.00 cell parameters 7.364 4.023 13.922 90.00 101.42 90.00 71 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -23.93 -168.28 PIXEL lattice ec ep ed er et -44.2 -23.9 -111.9 91.7 -88.4 FF lattice e6 er e6r eqq etot -172.5 55.1 -117.4 0.4 -117.0 PIXEL.II, may 2003 version urea crystal == 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 CRYSTAL; between 0.00 15.00 top cutoff 35.00 cell parameters 5.645 5.645 4.704 90.00 90.00 90.00 179 molecules in crystal shell polariz.mol. 1 Ep,no-damp,at-field -32.02 -412.48 PIXEL lattice ec ep ed er et -96.4 -32.0 -43.2 93.0 -78.5 FF lattice e6 er e6r eqq etot -119.2 34.7 -84.5 -71.4 -155.9