possible FAILURE: check crambin_md_calc_mulliken.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin_2 199c199 < Etot = -1019.2203 EKtot = 17.4915 EPtot = -1036.7117 --- > Etot = -1019.2203 EKtot = 17.4914 EPtot = -1036.7117 --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check 2pk4_stan.out.dif /wrkdir/mccarren/amber9/test/qmmm2/2pk4 89a90,93 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 91c95 < 1 -2.732E+2 4.788E+1 1.156E+3 SG 319 --- > 1 -NaNQ -NaNQ 0. N 1 95,120c99 < AM1ESCF = -275.132 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 -3.068E+2 4.566E+1 1.088E+3 SG 319 < BOND = 102.150 ANGLE = 358.630 DIHED = 679.810 < VDWAALS = 370.536 EEL = -3985.345 EGB = 0. < 1-4 VDW = 320.744 1-4 EEL = 2123.792 RESTRAINT = 0. < AM1ESCF = -277.206 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 -3.452E+2 4.318E+1 1.013E+3 SG 319 < BOND = 100.813 ANGLE = 357.771 DIHED = 679.722 < VDWAALS = 337.058 EEL = -3985.319 EGB = 0. < 1-4 VDW = 320.794 1-4 EEL = 2123.643 RESTRAINT = 0. < AM1ESCF = -279.749 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 -3.886E+2 4.046E+1 9.323E+2 SG 319 < BOND = 99.172 ANGLE = 356.699 DIHED = 679.612 < VDWAALS = 299.751 EEL = -3985.285 EGB = 0. < 1-4 VDW = 320.852 1-4 EEL = 2123.454 RESTRAINT = 0. < AM1ESCF = -282.872 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 < Maximum number of minimization cycles reached. --- > AM1ESCF = -NaNQ 123,127c102,106 < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 --- > 1 -NaNQ -NaNQ 0. N 1 > BOND = 103.241 ANGLE = 359.323 DIHED = 679.880 > VDWAALS = 400.229 EEL = -3985.365 EGB = 0. > 1-4 VDW = 320.701 1-4 EEL = 2123.911 RESTRAINT = 0. > AM1ESCF = -NaNQ --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /wrkdir/mccarren/amber9/test/amoeba_jac 206d205 < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013 209d207 < Density = 0. --------------------------------------- possible FAILURE: check tp.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/tp 7,19c7,19 < 1 CG -1.959 0.102 0.795 ca 1 TP -0.118 < 2 CD1 -1.249 0.602 -0.303 ca 1 TP -0.113 < 3 CD2 -2.071 0.865 1.963 ca 1 TP 0.016 < 4 CE1 -0.646 1.863 -0.234 ca 1 TP -0.137 < 5 C6 -1.472 2.129 2.031 ca 1 TP -0.145 < 6 CZ -0.759 2.627 0.934 ca 1 TP -0.112 < 7 HE2 -1.558 2.719 2.931 ha 1 TP 0.129 < 8 S15 -2.782 0.365 3.060 sh 1 TP -0.254 < 9 H19 -3.541 0.979 3.274 hs 1 TP 0.191 < 10 H29 -0.787 -0.043 -0.938 ha 1 TP 0.134 < 11 H30 0.373 2.045 -0.784 ha 1 TP 0.133 < 12 H31 -0.092 3.578 0.781 ha 1 TP 0.133 < 13 H32 -2.379 -0.916 0.901 ha 1 TP 0.143 --- > 1 CG -1.959 0.102 0.795 ca 1 TP -NaNQ > 2 CD1 -1.249 0.602 -0.303 ca 1 TP -NaNQ > 3 CD2 -2.071 0.865 1.963 ca 1 TP -NaNQ > 4 CE1 -0.646 1.863 -0.234 ca 1 TP -NaNQ > 5 C6 -1.472 2.129 2.031 ca 1 TP -NaNQ > 6 CZ -0.759 2.627 0.934 ca 1 TP -NaNQ > 7 HE2 -1.558 2.719 2.931 ha 1 TP -NaNQ > 8 S15 -2.782 0.365 3.060 sh 1 TP -NaNQ > 9 H19 -3.541 0.979 3.274 hs 1 TP -NaNQ > 10 H29 -0.787 -0.043 -0.938 ha 1 TP -NaNQ > 11 H30 0.373 2.045 -0.784 ha 1 TP -NaNQ > 12 H31 -0.092 3.578 0.781 ha 1 TP -NaNQ > 13 H32 -2.379 -0.916 0.901 ha 1 TP -NaNQ --------------------------------------- possible FAILURE: check ash.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/ash 7,31c7,31 < 1 HH31 2.000 1.000 0. hc 1 ACE 0.080 < 2 CH3 2.000 2.090 0. c3 1 ACE 0.172 < 3 HH32 1.486 2.454 0.890 hc 1 ACE 0.066 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 < 5 C 3.427 2.641 0. c 1 ACE 0.662 < 6 O 4.391 1.877 0. o 1 ACE 0.606 < 7 N 3.555 3.970 0. n 1 ASH 0.575 < 8 H 2.733 4.556 0. hn 1 ASH 0.334 < 9 CA 4.853 4.614 0. c3 1 ASH 0.047 < 10 HA 5.408 4.316 0.890 h1 1 ASH 0.111 < 11 CB 5.661 4.221 1.232 c3 1 ASH 0.150 < 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.105 < 13 HB3 5.123 4.521 2.131 hc 1 ASH 0.097 < 14 CG 7.019 4.919 1.195 c 1 ASH 0.647 < 15 OD1 7.962 4.313 0.620 o 1 ASH 0.570 < 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.600 < 17 HD2 7.995 6.387 1.653 ho 1 ASH 0.449 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 < 19 O1 3.601 6.653 0. o 1 ASH 0.625 < 20 N1 5.846 6.835 0. n 1 NME 0.559 < 21 H4 6.737 6.359 0. hn 1 NME 0.340 < 22 C1 5.846 8.284 0. c3 1 NME 0.076 < 23 H1 4.819 8.648 0. h1 1 NME 0.074 < 24 H2 6.360 8.648 0.890 h1 1 NME 0.035 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 1 HH31 2.000 1.000 0. hc 1 ACE -NaNQ > 2 CH3 2.000 2.090 0. c3 1 ACE -NaNQ > 3 HH32 1.486 2.454 0.890 hc 1 ACE -NaNQ > 4 HH33 1.486 2.454 0.890 hc 1 ACE -NaNQ > 5 C 3.427 2.641 0. c 1 ACE -NaNQ > 6 O 4.391 1.877 0. o 1 ACE -NaNQ > 7 N 3.555 3.970 0. n 1 ASH -NaNQ > 8 H 2.733 4.556 0. hn 1 ASH -NaNQ > 9 CA 4.853 4.614 0. c3 1 ASH -NaNQ > 10 HA 5.408 4.316 0.890 h1 1 ASH -NaNQ > 11 CB 5.661 4.221 1.232 c3 1 ASH -NaNQ > 12 HB2 5.809 3.141 1.241 hc 1 ASH -NaNQ > 13 HB3 5.123 4.521 2.131 hc 1 ASH -NaNQ > 14 CG 7.019 4.919 1.195 c 1 ASH -NaNQ > 15 OD1 7.962 4.313 0.620 o 1 ASH -NaNQ > 16 OD2 7.099 6.052 1.741 oh 1 ASH -NaNQ > 17 HD2 7.995 6.387 1.653 ho 1 ASH -NaNQ > 18 C2 4.713 6.129 0. c 1 ASH -NaNQ > 19 O1 3.601 6.653 0. o 1 ASH -NaNQ > 20 N1 5.846 6.835 0. n 1 NME -NaNQ > 21 H4 6.737 6.359 0. hn 1 NME -NaNQ > 22 C1 5.846 8.284 0. c3 1 NME -NaNQ > 23 H1 4.819 8.648 0. h1 1 NME -NaNQ > 24 H2 6.360 8.648 0.890 h1 1 NME -NaNQ > 25 H3 6.360 8.648 0.890 h1 1 NME -NaNQ --------------------------------------- possible FAILURE: check sustiva.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/sustiva 7,36c7,36 < 1 C1 0.728 1.403 0.255 ca 1 SUS 0.049 < 2 H1 0.136 1.756 0.782 ha 1 SUS 0.169 < 3 C2 0.803 0.080 0.150 ca 1 SUS 0.178 < 4 C3 0.290 0.932 0.158 c3 1 SUS 0.315 < 5 C4 1.635 0.352 0.032 c1 1 SUS 0.196 < 6 C5 2.718 0.123 0.062 c1 1 SUS 0.013 < 7 C6 4.044 0.695 0.177 cx 1 SUS 0.078 < 8 H2 4.741 0.335 0.558 hc 1 SUS 0.108 < 9 C7 4.600 1.013 1.541 cx 1 SUS 0.107 < 10 H3 5.646 0.820 1.697 hc 1 SUS 0.080 < 11 H4 3.975 0.806 2.390 hc 1 SUS 0.082 < 12 C8 4.207 2.123 0.629 cx 1 SUS 0.112 < 13 H5 4.981 2.699 0.155 hc 1 SUS 0.079 < 14 H6 3.314 2.676 0.858 hc 1 SUS 0.080 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 < 16 F1 1.056 2.097 1.693 f 1 SUS 0.229 < 17 F2 0.170 0.536 2.480 f 1 SUS 0.230 < 18 F3 1.047 2.380 1.866 f 1 SUS 0.214 < 19 O1 0.232 2.048 0.712 os 1 SUS 0.376 < 20 C10 0.893 2.538 1.245 c 1 SUS 0.841 < 21 O2 0.922 3.624 1.713 o 1 SUS 0.580 < 22 N1 1.964 1.696 1.242 n 1 SUS 0.474 < 23 H7 2.776 2.054 1.692 hn 1 SUS 0.356 < 24 C11 1.919 0.369 0.836 ca 1 SUS 0.109 < 25 C12 2.963 0.503 1.114 ca 1 SUS 0.172 < 26 H8 3.826 0.154 1.653 ha 1 SUS 0.149 < 27 C13 2.892 1.817 0.700 ca 1 SUS 0.066 < 28 H9 3.697 2.494 0.911 ha 1 SUS 0.156 < 29 C14 1.772 2.262 0.018 ca 1 SUS 0.019 < 30 Cl1 1.678 3.924 0.495 cl 1 SUS 0.075 --- > 1 C1 0.728 1.403 0.255 ca 1 SUS -NaNQ > 2 H1 0.136 1.756 0.782 ha 1 SUS -NaNQ > 3 C2 0.803 0.080 0.150 ca 1 SUS -NaNQ > 4 C3 0.290 0.932 0.158 c3 1 SUS -NaNQ > 5 C4 1.635 0.352 0.032 c1 1 SUS -NaNQ > 6 C5 2.718 0.123 0.062 c1 1 SUS -NaNQ > 7 C6 4.044 0.695 0.177 cx 1 SUS -NaNQ > 8 H2 4.741 0.335 0.558 hc 1 SUS -NaNQ > 9 C7 4.600 1.013 1.541 cx 1 SUS -NaNQ > 10 H3 5.646 0.820 1.697 hc 1 SUS -NaNQ > 11 H4 3.975 0.806 2.390 hc 1 SUS -NaNQ > 12 C8 4.207 2.123 0.629 cx 1 SUS -NaNQ > 13 H5 4.981 2.699 0.155 hc 1 SUS -NaNQ > 14 H6 3.314 2.676 0.858 hc 1 SUS -NaNQ > 15 C9 0.117 1.500 1.582 c3 1 SUS -NaNQ > 16 F1 1.056 2.097 1.693 f 1 SUS -NaNQ > 17 F2 0.170 0.536 2.480 f 1 SUS -NaNQ > 18 F3 1.047 2.380 1.866 f 1 SUS -NaNQ > 19 O1 0.232 2.048 0.712 os 1 SUS -NaNQ > 20 C10 0.893 2.538 1.245 c 1 SUS -NaNQ > 21 O2 0.922 3.624 1.713 o 1 SUS -NaNQ > 22 N1 1.964 1.696 1.242 n 1 SUS -NaNQ > 23 H7 2.776 2.054 1.692 hn 1 SUS -NaNQ > 24 C11 1.919 0.369 0.836 ca 1 SUS -NaNQ > 25 C12 2.963 0.503 1.114 ca 1 SUS -NaNQ > 26 H8 3.826 0.154 1.653 ha 1 SUS -NaNQ > 27 C13 2.892 1.817 0.700 ca 1 SUS -NaNQ > 28 H9 3.697 2.494 0.911 ha 1 SUS -NaNQ > 29 C14 1.772 2.262 0.018 ca 1 SUS -NaNQ > 30 Cl1 1.678 3.924 0.495 cl 1 SUS -NaNQ --------------------------------------- possible FAILURE: check fluorescein.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/fluorescein 1,82d0 < @MOLECULE < FLR < 35 38 1 0 0 < SMALL < bcc < @ATOM < 1 C1 2.599 2.502 0.170 ca 1 FLR 0.437 < 2 C2 1.917 3.771 0.131 ca 1 FLR 0.573 < 3 C3 0.460 3.685 0.060 ca 1 FLR 0.310 < 4 C4 0.190 2.504 0.049 ca 1 FLR 0.000 < 5 C5 0.494 1.250 0.112 ca 1 FLR 0.316 < 6 C6 1.914 1.326 0.153 ca 1 FLR 0.444 < 7 C7 0.127 0.003 0.135 cc 1 FLR 0.236 < 8 C8 0.658 1.157 0.218 cd 1 FLR 0.327 < 9 C9 2.075 1.035 0.257 cd 1 FLR 0.378 < 10 O10 2.643 0.190 0.211 os 1 FLR 0.415 < 11 C11 0.151 2.493 0.271 cd 1 FLR 0.012 < 12 C12 0.955 3.569 0.382 cc 1 FLR 0.329 < 13 C13 2.410 3.450 0.451 c 1 FLR 0.585 < 14 C14 2.914 2.101 0.374 cc 1 FLR 0.391 < 15 O15 2.502 4.852 0.161 o 1 FLR 0.732 < 16 O16 3.137 4.435 0.574 o 1 FLR 0.706 < 17 C17 2.252 0.251 2.180 c 1 FLR 0.903 < 18 O18 3.236 0.350 2.917 o 1 FLR 0.856 < 19 O19 1.060 0.182 2.455 o 1 FLR 0.783 < 20 C20 2.018 0.063 1.679 ca 1 FLR 0.138 < 21 C21 1.617 0.095 0.340 ca 1 FLR 0.038 < 22 C22 2.582 0.206 0.663 ca 1 FLR 0.097 < 23 C23 3.922 0.280 0.281 ca 1 FLR 0.117 < 24 C24 4.313 0.248 1.043 ca 1 FLR 0.167 < 25 C25 3.350 0.138 2.035 ca 1 FLR 0.166 < 26 H26 3.673 2.494 0.216 ha 1 FLR 0.128 < 27 H27 0.077 4.616 0.008 ha 1 FLR 0.111 < 28 H28 1.263 2.488 0.015 ha 1 FLR 0.123 < 29 H29 0.913 2.628 0.212 ha 1 FLR 0.123 < 30 H30 0.550 4.565 0.416 ha 1 FLR 0.111 < 31 H31 3.976 1.944 0.413 ha 1 FLR 0.128 < 32 H32 1.266 0.022 2.444 ha 1 FLR 0.121 < 33 H33 4.641 0.364 1.073 ha 1 FLR 0.156 < 34 H34 5.358 0.307 1.303 ha 1 FLR 0.096 < 35 H35 3.630 0.111 3.075 ha 1 FLR 0.098 < @BOND < 1 1 2 ar < 2 1 6 ar < 3 1 26 1 < 4 2 3 ar < 5 2 15 1 < 6 3 4 ar < 7 3 27 1 < 8 4 5 ar < 9 4 28 1 < 10 5 6 ar < 11 5 7 1 < 12 6 10 1 < 13 7 8 2 < 14 7 21 1 < 15 8 9 1 < 16 8 11 1 < 17 9 10 1 < 18 9 14 2 < 19 11 12 2 < 20 11 29 1 < 21 12 13 1 < 22 12 30 1 < 23 13 14 1 < 24 13 16 2 < 25 14 31 1 < 26 17 18 1 < 27 17 19 1 < 28 17 22 1 < 29 20 21 ar < 30 20 25 ar < 31 20 32 1 < 32 21 22 ar < 33 22 23 ar < 34 23 24 ar < 35 23 33 1 < 36 24 25 ar < 37 24 34 1 < 38 25 35 1 < @SUBSTRUCTURE < 1 FLR 1 TEMP 0 **** **** 0 ROOT --------------------------------------- possible FAILURE: check frcmod.dif /wrkdir/mccarren/amber9/test/antechamber/fluorescein 1,24d0 < remark goes here < MASS < BOND < ANGLE < ca-cc-ca 63.800 117.930 same as ca-cca < DIHE < ca-ca-cc-cd 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-ca-cc-ca 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-os-cd-cd 1 1.050 180.000 2.000 same as X -c2-os-X < ca-os-cd-cc 1 1.050 180.000 2.000 same as X -c2-os-X < IMPROPER < ca-ca-ca-ha 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < ca-ca-ca-o 1.1 180.0 2.0 Using default value < ca-ca-ca-cc 1.1 180.0 2.0 Using default value < ca-ca-ca-os 1.1 180.0 2.0 Using default value < ca-ca-cc-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-os 1.1 180.0 2.0 Using default value < cc-cd-cd-ha 1.1 180.0 2.0 Using default value < c -cd-cc-ha 1.1 180.0 2.0 Using default value < cc-cc-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < ca-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) < c -ca-ca-ca 1.1 180.0 2.0 Using default value < NONBON --------------------------------------- possible FAILURE: check DGN.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/guanine_amber 7,38c7,38 < 1 H5T 1.866 1.500 0. HO 1 DGN 0.414 < 2 O5' 1.958 1.721 0.930 OH 1 DGN -0.620 < 3 C5' 0.788 2.111 1.674 CT 1 DGN 0.114 < 4 H5'1 0.060 1.301 1.657 H1 1 DGN 0.054 < 5 H5'2 0.351 3.002 1.223 H1 1 DGN 0.038 < 6 C4' 1.166 2.413 3.115 CT 1 DGN 0.134 < 7 H4' 0.392 3.030 3.572 H1 1 DGN 0.094 < 8 O4' 1.142 1.170 3.880 OS 1 DGN -0.413 < 9 C1' 2.468 0.738 4.147 CT 1 DGN 0.261 < 10 H1' 2.623 0.685 5.225 H2 1 DGN 0.112 < 11 N9 2.591 -0.679 3.703 N* 1 DGN -0.221 < 12 C8 2.813 -1.180 2.437 CK 1 DGN 0.406 < 13 H8 2.924 -0.505 1.601 H5 1 DGN 0.086 < 14 N7 2.867 -2.488 2.383 NB 1 DGN -0.595 < 15 C5 2.667 -2.885 3.700 CB 1 DGN 0.177 < 16 C6 2.618 -4.183 4.273 C 1 DGN 0.650 < 17 O6 2.745 -5.275 3.720 O 1 DGN -0.601 < 18 N1 2.392 -4.124 5.653 NA 1 DGN -0.508 < 19 H1 2.340 -4.992 6.148 H 1 DGN 0.334 < 20 C2 2.236 -2.965 6.385 CA 1 DGN 0.678 < 21 N2 2.028 -3.123 7.700 N2 1 DGN -0.891 < 22 H21 1.963 -3.996 8.204 H 1 DGN 0.408 < 23 H22 1.904 -2.280 8.242 H 1 DGN 0.428 < 24 N3 2.284 -1.749 5.848 NC 1 DGN -0.674 < 25 C4 2.503 -1.789 4.506 CB 1 DGN 0.116 < 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.120 < 27 H3' 2.882 3.536 2.453 H1 1 DGN 0.077 < 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.148 < 29 H2'1 4.178 1.697 2.651 HC 1 DGN 0.077 < 30 H2'2 3.917 1.672 4.411 HC 1 DGN 0.076 < 31 O3' 2.786 3.721 4.516 OH 1 DGN -0.594 < 32 H3T 3.678 4.058 4.629 HO 1 DGN 0.407 --- > 1 H5T 1.866 1.500 0. HO 1 DGN -NaNQ > 2 O5' 1.958 1.721 0.930 OH 1 DGN -NaNQ > 3 C5' 0.788 2.111 1.674 CT 1 DGN -NaNQ > 4 H5'1 0.060 1.301 1.657 H1 1 DGN -NaNQ > 5 H5'2 0.351 3.002 1.223 H1 1 DGN -NaNQ > 6 C4' 1.166 2.413 3.115 CT 1 DGN -NaNQ > 7 H4' 0.392 3.030 3.572 H1 1 DGN -NaNQ > 8 O4' 1.142 1.170 3.880 OS 1 DGN -NaNQ > 9 C1' 2.468 0.738 4.147 CT 1 DGN -NaNQ > 10 H1' 2.623 0.685 5.225 H2 1 DGN -NaNQ > 11 N9 2.591 -0.679 3.703 N* 1 DGN -NaNQ > 12 C8 2.813 -1.180 2.437 CK 1 DGN -NaNQ > 13 H8 2.924 -0.505 1.601 H5 1 DGN -NaNQ > 14 N7 2.867 -2.488 2.383 NB 1 DGN -NaNQ > 15 C5 2.667 -2.885 3.700 CB 1 DGN -NaNQ > 16 C6 2.618 -4.183 4.273 C 1 DGN -NaNQ > 17 O6 2.745 -5.275 3.720 O 1 DGN -NaNQ > 18 N1 2.392 -4.124 5.653 NA 1 DGN -NaNQ > 19 H1 2.340 -4.992 6.148 H 1 DGN -NaNQ > 20 C2 2.236 -2.965 6.385 CA 1 DGN -NaNQ > 21 N2 2.028 -3.123 7.700 N2 1 DGN -NaNQ > 22 H21 1.963 -3.996 8.204 H 1 DGN -NaNQ > 23 H22 1.904 -2.280 8.242 H 1 DGN -NaNQ > 24 N3 2.284 -1.749 5.848 NC 1 DGN -NaNQ > 25 C4 2.503 -1.789 4.506 CB 1 DGN -NaNQ > 26 C3' 2.576 2.967 3.331 CT 1 DGN -NaNQ > 27 H3' 2.882 3.536 2.453 H1 1 DGN -NaNQ > 28 C2' 3.425 1.699 3.439 CT 1 DGN -NaNQ > 29 H2'1 4.178 1.697 2.651 HC 1 DGN -NaNQ > 30 H2'2 3.917 1.672 4.411 HC 1 DGN -NaNQ > 31 O3' 2.786 3.721 4.516 OH 1 DGN -NaNQ > 32 H3T 3.678 4.058 4.629 HO 1 DGN -NaNQ --------------------------------------- possible FAILURE: check crambin_md_calc_mulliken.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin_2 199c199 < Etot = -1019.2203 EKtot = 17.4915 EPtot = -1036.7117 --- > Etot = -1019.2203 EKtot = 17.4914 EPtot = -1036.7117 --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check 2pk4_stan.out.dif /wrkdir/mccarren/amber9/test/qmmm2/2pk4 89a90,93 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 91c95 < 1 -2.732E+2 4.788E+1 1.156E+3 SG 319 --- > 1 -NaNQ -NaNQ 0. N 1 95,120c99 < AM1ESCF = -275.132 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 -3.068E+2 4.566E+1 1.088E+3 SG 319 < BOND = 102.150 ANGLE = 358.630 DIHED = 679.810 < VDWAALS = 370.536 EEL = -3985.345 EGB = 0. < 1-4 VDW = 320.744 1-4 EEL = 2123.792 RESTRAINT = 0. < AM1ESCF = -277.206 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 -3.452E+2 4.318E+1 1.013E+3 SG 319 < BOND = 100.813 ANGLE = 357.771 DIHED = 679.722 < VDWAALS = 337.058 EEL = -3985.319 EGB = 0. < 1-4 VDW = 320.794 1-4 EEL = 2123.643 RESTRAINT = 0. < AM1ESCF = -279.749 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 -3.886E+2 4.046E+1 9.323E+2 SG 319 < BOND = 99.172 ANGLE = 356.699 DIHED = 679.612 < VDWAALS = 299.751 EEL = -3985.285 EGB = 0. < 1-4 VDW = 320.852 1-4 EEL = 2123.454 RESTRAINT = 0. < AM1ESCF = -282.872 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 < Maximum number of minimization cycles reached. --- > AM1ESCF = -NaNQ 123,127c102,106 < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 --- > 1 -NaNQ -NaNQ 0. N 1 > BOND = 103.241 ANGLE = 359.323 DIHED = 679.880 > VDWAALS = 400.229 EEL = -3985.365 EGB = 0. > 1-4 VDW = 320.701 1-4 EEL = 2123.911 RESTRAINT = 0. > AM1ESCF = -NaNQ --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /wrkdir/mccarren/amber9/test/amoeba_jac 206d205 < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013 209d207 < Density = 0. --------------------------------------- possible FAILURE: check tp.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/tp 7,19c7,19 < 1 CG -1.959 0.102 0.795 ca 1 TP -0.118 < 2 CD1 -1.249 0.602 -0.303 ca 1 TP -0.113 < 3 CD2 -2.071 0.865 1.963 ca 1 TP 0.016 < 4 CE1 -0.646 1.863 -0.234 ca 1 TP -0.137 < 5 C6 -1.472 2.129 2.031 ca 1 TP -0.145 < 6 CZ -0.759 2.627 0.934 ca 1 TP -0.112 < 7 HE2 -1.558 2.719 2.931 ha 1 TP 0.129 < 8 S15 -2.782 0.365 3.060 sh 1 TP -0.254 < 9 H19 -3.541 0.979 3.274 hs 1 TP 0.191 < 10 H29 -0.787 -0.043 -0.938 ha 1 TP 0.134 < 11 H30 0.373 2.045 -0.784 ha 1 TP 0.133 < 12 H31 -0.092 3.578 0.781 ha 1 TP 0.133 < 13 H32 -2.379 -0.916 0.901 ha 1 TP 0.143 --- > 1 CG -1.959 0.102 0.795 ca 1 TP -NaNQ > 2 CD1 -1.249 0.602 -0.303 ca 1 TP -NaNQ > 3 CD2 -2.071 0.865 1.963 ca 1 TP -NaNQ > 4 CE1 -0.646 1.863 -0.234 ca 1 TP -NaNQ > 5 C6 -1.472 2.129 2.031 ca 1 TP -NaNQ > 6 CZ -0.759 2.627 0.934 ca 1 TP -NaNQ > 7 HE2 -1.558 2.719 2.931 ha 1 TP -NaNQ > 8 S15 -2.782 0.365 3.060 sh 1 TP -NaNQ > 9 H19 -3.541 0.979 3.274 hs 1 TP -NaNQ > 10 H29 -0.787 -0.043 -0.938 ha 1 TP -NaNQ > 11 H30 0.373 2.045 -0.784 ha 1 TP -NaNQ > 12 H31 -0.092 3.578 0.781 ha 1 TP -NaNQ > 13 H32 -2.379 -0.916 0.901 ha 1 TP -NaNQ --------------------------------------- possible FAILURE: check ash.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/ash 7,31c7,31 < 1 HH31 2.000 1.000 0. hc 1 ACE 0.080 < 2 CH3 2.000 2.090 0. c3 1 ACE 0.172 < 3 HH32 1.486 2.454 0.890 hc 1 ACE 0.066 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 < 5 C 3.427 2.641 0. c 1 ACE 0.662 < 6 O 4.391 1.877 0. o 1 ACE 0.606 < 7 N 3.555 3.970 0. n 1 ASH 0.575 < 8 H 2.733 4.556 0. hn 1 ASH 0.334 < 9 CA 4.853 4.614 0. c3 1 ASH 0.047 < 10 HA 5.408 4.316 0.890 h1 1 ASH 0.111 < 11 CB 5.661 4.221 1.232 c3 1 ASH 0.150 < 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.105 < 13 HB3 5.123 4.521 2.131 hc 1 ASH 0.097 < 14 CG 7.019 4.919 1.195 c 1 ASH 0.647 < 15 OD1 7.962 4.313 0.620 o 1 ASH 0.570 < 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.600 < 17 HD2 7.995 6.387 1.653 ho 1 ASH 0.449 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 < 19 O1 3.601 6.653 0. o 1 ASH 0.625 < 20 N1 5.846 6.835 0. n 1 NME 0.559 < 21 H4 6.737 6.359 0. hn 1 NME 0.340 < 22 C1 5.846 8.284 0. c3 1 NME 0.076 < 23 H1 4.819 8.648 0. h1 1 NME 0.074 < 24 H2 6.360 8.648 0.890 h1 1 NME 0.035 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 1 HH31 2.000 1.000 0. hc 1 ACE -NaNQ > 2 CH3 2.000 2.090 0. c3 1 ACE -NaNQ > 3 HH32 1.486 2.454 0.890 hc 1 ACE -NaNQ > 4 HH33 1.486 2.454 0.890 hc 1 ACE -NaNQ > 5 C 3.427 2.641 0. c 1 ACE -NaNQ > 6 O 4.391 1.877 0. o 1 ACE -NaNQ > 7 N 3.555 3.970 0. n 1 ASH -NaNQ > 8 H 2.733 4.556 0. hn 1 ASH -NaNQ > 9 CA 4.853 4.614 0. c3 1 ASH -NaNQ > 10 HA 5.408 4.316 0.890 h1 1 ASH -NaNQ > 11 CB 5.661 4.221 1.232 c3 1 ASH -NaNQ > 12 HB2 5.809 3.141 1.241 hc 1 ASH -NaNQ > 13 HB3 5.123 4.521 2.131 hc 1 ASH -NaNQ > 14 CG 7.019 4.919 1.195 c 1 ASH -NaNQ > 15 OD1 7.962 4.313 0.620 o 1 ASH -NaNQ > 16 OD2 7.099 6.052 1.741 oh 1 ASH -NaNQ > 17 HD2 7.995 6.387 1.653 ho 1 ASH -NaNQ > 18 C2 4.713 6.129 0. c 1 ASH -NaNQ > 19 O1 3.601 6.653 0. o 1 ASH -NaNQ > 20 N1 5.846 6.835 0. n 1 NME -NaNQ > 21 H4 6.737 6.359 0. hn 1 NME -NaNQ > 22 C1 5.846 8.284 0. c3 1 NME -NaNQ > 23 H1 4.819 8.648 0. h1 1 NME -NaNQ > 24 H2 6.360 8.648 0.890 h1 1 NME -NaNQ > 25 H3 6.360 8.648 0.890 h1 1 NME -NaNQ --------------------------------------- possible FAILURE: check sustiva.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/sustiva 7,36c7,36 < 1 C1 0.728 1.403 0.255 ca 1 SUS 0.049 < 2 H1 0.136 1.756 0.782 ha 1 SUS 0.169 < 3 C2 0.803 0.080 0.150 ca 1 SUS 0.178 < 4 C3 0.290 0.932 0.158 c3 1 SUS 0.315 < 5 C4 1.635 0.352 0.032 c1 1 SUS 0.196 < 6 C5 2.718 0.123 0.062 c1 1 SUS 0.013 < 7 C6 4.044 0.695 0.177 cx 1 SUS 0.078 < 8 H2 4.741 0.335 0.558 hc 1 SUS 0.108 < 9 C7 4.600 1.013 1.541 cx 1 SUS 0.107 < 10 H3 5.646 0.820 1.697 hc 1 SUS 0.080 < 11 H4 3.975 0.806 2.390 hc 1 SUS 0.082 < 12 C8 4.207 2.123 0.629 cx 1 SUS 0.112 < 13 H5 4.981 2.699 0.155 hc 1 SUS 0.079 < 14 H6 3.314 2.676 0.858 hc 1 SUS 0.080 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 < 16 F1 1.056 2.097 1.693 f 1 SUS 0.229 < 17 F2 0.170 0.536 2.480 f 1 SUS 0.230 < 18 F3 1.047 2.380 1.866 f 1 SUS 0.214 < 19 O1 0.232 2.048 0.712 os 1 SUS 0.376 < 20 C10 0.893 2.538 1.245 c 1 SUS 0.841 < 21 O2 0.922 3.624 1.713 o 1 SUS 0.580 < 22 N1 1.964 1.696 1.242 n 1 SUS 0.474 < 23 H7 2.776 2.054 1.692 hn 1 SUS 0.356 < 24 C11 1.919 0.369 0.836 ca 1 SUS 0.109 < 25 C12 2.963 0.503 1.114 ca 1 SUS 0.172 < 26 H8 3.826 0.154 1.653 ha 1 SUS 0.149 < 27 C13 2.892 1.817 0.700 ca 1 SUS 0.066 < 28 H9 3.697 2.494 0.911 ha 1 SUS 0.156 < 29 C14 1.772 2.262 0.018 ca 1 SUS 0.019 < 30 Cl1 1.678 3.924 0.495 cl 1 SUS 0.075 --- > 1 C1 0.728 1.403 0.255 ca 1 SUS -NaNQ > 2 H1 0.136 1.756 0.782 ha 1 SUS -NaNQ > 3 C2 0.803 0.080 0.150 ca 1 SUS -NaNQ > 4 C3 0.290 0.932 0.158 c3 1 SUS -NaNQ > 5 C4 1.635 0.352 0.032 c1 1 SUS -NaNQ > 6 C5 2.718 0.123 0.062 c1 1 SUS -NaNQ > 7 C6 4.044 0.695 0.177 cx 1 SUS -NaNQ > 8 H2 4.741 0.335 0.558 hc 1 SUS -NaNQ > 9 C7 4.600 1.013 1.541 cx 1 SUS -NaNQ > 10 H3 5.646 0.820 1.697 hc 1 SUS -NaNQ > 11 H4 3.975 0.806 2.390 hc 1 SUS -NaNQ > 12 C8 4.207 2.123 0.629 cx 1 SUS -NaNQ > 13 H5 4.981 2.699 0.155 hc 1 SUS -NaNQ > 14 H6 3.314 2.676 0.858 hc 1 SUS -NaNQ > 15 C9 0.117 1.500 1.582 c3 1 SUS -NaNQ > 16 F1 1.056 2.097 1.693 f 1 SUS -NaNQ > 17 F2 0.170 0.536 2.480 f 1 SUS -NaNQ > 18 F3 1.047 2.380 1.866 f 1 SUS -NaNQ > 19 O1 0.232 2.048 0.712 os 1 SUS -NaNQ > 20 C10 0.893 2.538 1.245 c 1 SUS -NaNQ > 21 O2 0.922 3.624 1.713 o 1 SUS -NaNQ > 22 N1 1.964 1.696 1.242 n 1 SUS -NaNQ > 23 H7 2.776 2.054 1.692 hn 1 SUS -NaNQ > 24 C11 1.919 0.369 0.836 ca 1 SUS -NaNQ > 25 C12 2.963 0.503 1.114 ca 1 SUS -NaNQ > 26 H8 3.826 0.154 1.653 ha 1 SUS -NaNQ > 27 C13 2.892 1.817 0.700 ca 1 SUS -NaNQ > 28 H9 3.697 2.494 0.911 ha 1 SUS -NaNQ > 29 C14 1.772 2.262 0.018 ca 1 SUS -NaNQ > 30 Cl1 1.678 3.924 0.495 cl 1 SUS -NaNQ --------------------------------------- possible FAILURE: check fluorescein.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/fluorescein 1,82d0 < @MOLECULE < FLR < 35 38 1 0 0 < SMALL < bcc < @ATOM < 1 C1 2.599 2.502 0.170 ca 1 FLR 0.437 < 2 C2 1.917 3.771 0.131 ca 1 FLR 0.573 < 3 C3 0.460 3.685 0.060 ca 1 FLR 0.310 < 4 C4 0.190 2.504 0.049 ca 1 FLR 0.000 < 5 C5 0.494 1.250 0.112 ca 1 FLR 0.316 < 6 C6 1.914 1.326 0.153 ca 1 FLR 0.444 < 7 C7 0.127 0.003 0.135 cc 1 FLR 0.236 < 8 C8 0.658 1.157 0.218 cd 1 FLR 0.327 < 9 C9 2.075 1.035 0.257 cd 1 FLR 0.378 < 10 O10 2.643 0.190 0.211 os 1 FLR 0.415 < 11 C11 0.151 2.493 0.271 cd 1 FLR 0.012 < 12 C12 0.955 3.569 0.382 cc 1 FLR 0.329 < 13 C13 2.410 3.450 0.451 c 1 FLR 0.585 < 14 C14 2.914 2.101 0.374 cc 1 FLR 0.391 < 15 O15 2.502 4.852 0.161 o 1 FLR 0.732 < 16 O16 3.137 4.435 0.574 o 1 FLR 0.706 < 17 C17 2.252 0.251 2.180 c 1 FLR 0.903 < 18 O18 3.236 0.350 2.917 o 1 FLR 0.856 < 19 O19 1.060 0.182 2.455 o 1 FLR 0.783 < 20 C20 2.018 0.063 1.679 ca 1 FLR 0.138 < 21 C21 1.617 0.095 0.340 ca 1 FLR 0.038 < 22 C22 2.582 0.206 0.663 ca 1 FLR 0.097 < 23 C23 3.922 0.280 0.281 ca 1 FLR 0.117 < 24 C24 4.313 0.248 1.043 ca 1 FLR 0.167 < 25 C25 3.350 0.138 2.035 ca 1 FLR 0.166 < 26 H26 3.673 2.494 0.216 ha 1 FLR 0.128 < 27 H27 0.077 4.616 0.008 ha 1 FLR 0.111 < 28 H28 1.263 2.488 0.015 ha 1 FLR 0.123 < 29 H29 0.913 2.628 0.212 ha 1 FLR 0.123 < 30 H30 0.550 4.565 0.416 ha 1 FLR 0.111 < 31 H31 3.976 1.944 0.413 ha 1 FLR 0.128 < 32 H32 1.266 0.022 2.444 ha 1 FLR 0.121 < 33 H33 4.641 0.364 1.073 ha 1 FLR 0.156 < 34 H34 5.358 0.307 1.303 ha 1 FLR 0.096 < 35 H35 3.630 0.111 3.075 ha 1 FLR 0.098 < @BOND < 1 1 2 ar < 2 1 6 ar < 3 1 26 1 < 4 2 3 ar < 5 2 15 1 < 6 3 4 ar < 7 3 27 1 < 8 4 5 ar < 9 4 28 1 < 10 5 6 ar < 11 5 7 1 < 12 6 10 1 < 13 7 8 2 < 14 7 21 1 < 15 8 9 1 < 16 8 11 1 < 17 9 10 1 < 18 9 14 2 < 19 11 12 2 < 20 11 29 1 < 21 12 13 1 < 22 12 30 1 < 23 13 14 1 < 24 13 16 2 < 25 14 31 1 < 26 17 18 1 < 27 17 19 1 < 28 17 22 1 < 29 20 21 ar < 30 20 25 ar < 31 20 32 1 < 32 21 22 ar < 33 22 23 ar < 34 23 24 ar < 35 23 33 1 < 36 24 25 ar < 37 24 34 1 < 38 25 35 1 < @SUBSTRUCTURE < 1 FLR 1 TEMP 0 **** **** 0 ROOT --------------------------------------- possible FAILURE: check frcmod.dif /wrkdir/mccarren/amber9/test/antechamber/fluorescein 1,24d0 < remark goes here < MASS < BOND < ANGLE < ca-cc-ca 63.800 117.930 same as ca-cca < DIHE < ca-ca-cc-cd 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-ca-cc-ca 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-os-cd-cd 1 1.050 180.000 2.000 same as X -c2-os-X < ca-os-cd-cc 1 1.050 180.000 2.000 same as X -c2-os-X < IMPROPER < ca-ca-ca-ha 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < ca-ca-ca-o 1.1 180.0 2.0 Using default value < ca-ca-ca-cc 1.1 180.0 2.0 Using default value < ca-ca-ca-os 1.1 180.0 2.0 Using default value < ca-ca-cc-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-os 1.1 180.0 2.0 Using default value < cc-cd-cd-ha 1.1 180.0 2.0 Using default value < c -cd-cc-ha 1.1 180.0 2.0 Using default value < cc-cc-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < ca-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) < c -ca-ca-ca 1.1 180.0 2.0 Using default value < NONBON --------------------------------------- possible FAILURE: check DGN.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/guanine_amber 7,38c7,38 < 1 H5T 1.866 1.500 0. HO 1 DGN 0.414 < 2 O5' 1.958 1.721 0.930 OH 1 DGN -0.620 < 3 C5' 0.788 2.111 1.674 CT 1 DGN 0.114 < 4 H5'1 0.060 1.301 1.657 H1 1 DGN 0.054 < 5 H5'2 0.351 3.002 1.223 H1 1 DGN 0.038 < 6 C4' 1.166 2.413 3.115 CT 1 DGN 0.134 < 7 H4' 0.392 3.030 3.572 H1 1 DGN 0.094 < 8 O4' 1.142 1.170 3.880 OS 1 DGN -0.413 < 9 C1' 2.468 0.738 4.147 CT 1 DGN 0.261 < 10 H1' 2.623 0.685 5.225 H2 1 DGN 0.112 < 11 N9 2.591 -0.679 3.703 N* 1 DGN -0.221 < 12 C8 2.813 -1.180 2.437 CK 1 DGN 0.406 < 13 H8 2.924 -0.505 1.601 H5 1 DGN 0.086 < 14 N7 2.867 -2.488 2.383 NB 1 DGN -0.595 < 15 C5 2.667 -2.885 3.700 CB 1 DGN 0.177 < 16 C6 2.618 -4.183 4.273 C 1 DGN 0.650 < 17 O6 2.745 -5.275 3.720 O 1 DGN -0.601 < 18 N1 2.392 -4.124 5.653 NA 1 DGN -0.508 < 19 H1 2.340 -4.992 6.148 H 1 DGN 0.334 < 20 C2 2.236 -2.965 6.385 CA 1 DGN 0.678 < 21 N2 2.028 -3.123 7.700 N2 1 DGN -0.891 < 22 H21 1.963 -3.996 8.204 H 1 DGN 0.408 < 23 H22 1.904 -2.280 8.242 H 1 DGN 0.428 < 24 N3 2.284 -1.749 5.848 NC 1 DGN -0.674 < 25 C4 2.503 -1.789 4.506 CB 1 DGN 0.116 < 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.120 < 27 H3' 2.882 3.536 2.453 H1 1 DGN 0.077 < 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.148 < 29 H2'1 4.178 1.697 2.651 HC 1 DGN 0.077 < 30 H2'2 3.917 1.672 4.411 HC 1 DGN 0.076 < 31 O3' 2.786 3.721 4.516 OH 1 DGN -0.594 < 32 H3T 3.678 4.058 4.629 HO 1 DGN 0.407 --- > 1 H5T 1.866 1.500 0. HO 1 DGN -NaNQ > 2 O5' 1.958 1.721 0.930 OH 1 DGN -NaNQ > 3 C5' 0.788 2.111 1.674 CT 1 DGN -NaNQ > 4 H5'1 0.060 1.301 1.657 H1 1 DGN -NaNQ > 5 H5'2 0.351 3.002 1.223 H1 1 DGN -NaNQ > 6 C4' 1.166 2.413 3.115 CT 1 DGN -NaNQ > 7 H4' 0.392 3.030 3.572 H1 1 DGN -NaNQ > 8 O4' 1.142 1.170 3.880 OS 1 DGN -NaNQ > 9 C1' 2.468 0.738 4.147 CT 1 DGN -NaNQ > 10 H1' 2.623 0.685 5.225 H2 1 DGN -NaNQ > 11 N9 2.591 -0.679 3.703 N* 1 DGN -NaNQ > 12 C8 2.813 -1.180 2.437 CK 1 DGN -NaNQ > 13 H8 2.924 -0.505 1.601 H5 1 DGN -NaNQ > 14 N7 2.867 -2.488 2.383 NB 1 DGN -NaNQ > 15 C5 2.667 -2.885 3.700 CB 1 DGN -NaNQ > 16 C6 2.618 -4.183 4.273 C 1 DGN -NaNQ > 17 O6 2.745 -5.275 3.720 O 1 DGN -NaNQ > 18 N1 2.392 -4.124 5.653 NA 1 DGN -NaNQ > 19 H1 2.340 -4.992 6.148 H 1 DGN -NaNQ > 20 C2 2.236 -2.965 6.385 CA 1 DGN -NaNQ > 21 N2 2.028 -3.123 7.700 N2 1 DGN -NaNQ > 22 H21 1.963 -3.996 8.204 H 1 DGN -NaNQ > 23 H22 1.904 -2.280 8.242 H 1 DGN -NaNQ > 24 N3 2.284 -1.749 5.848 NC 1 DGN -NaNQ > 25 C4 2.503 -1.789 4.506 CB 1 DGN -NaNQ > 26 C3' 2.576 2.967 3.331 CT 1 DGN -NaNQ > 27 H3' 2.882 3.536 2.453 H1 1 DGN -NaNQ > 28 C2' 3.425 1.699 3.439 CT 1 DGN -NaNQ > 29 H2'1 4.178 1.697 2.651 HC 1 DGN -NaNQ > 30 H2'2 3.917 1.672 4.411 HC 1 DGN -NaNQ > 31 O3' 2.786 3.721 4.516 OH 1 DGN -NaNQ > 32 H3T 3.678 4.058 4.629 HO 1 DGN -NaNQ --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ -NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check crambin_md_calc_mulliken.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin_2 199c199 < Etot = -1019.2203 EKtot = 17.4915 EPtot = -1036.7117 --- > Etot = -1019.2203 EKtot = 17.4914 EPtot = -1036.7117 --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /wrkdir/mccarren/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 -NaNQ NaNQ 8.351E+1 CG 592 86,111c90 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 < Maximum number of minimization cycles reached. --- > PM3ESCF = -NaNQ 114,118c93,97 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 1 -NaNQ NaNQ 8.351E+1 CG 592 > BOND = 53.126 ANGLE = 71.909 DIHED = 175.658 > VDWAALS = 2120.633 EEL = -3258.619 EGB = 0. > 1-4 VDW = 179.433 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = -NaNQ --------------------------------------- possible FAILURE: check 2pk4_stan.out.dif /wrkdir/mccarren/amber9/test/qmmm2/2pk4 89a90,93 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 91c95 < 1 -2.732E+2 4.788E+1 1.156E+3 SG 319 --- > 1 -NaNQ NaNQ 0. N 1 95,120c99 < AM1ESCF = -275.132 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 -3.068E+2 4.566E+1 1.088E+3 SG 319 < BOND = 102.150 ANGLE = 358.630 DIHED = 679.810 < VDWAALS = 370.536 EEL = -3985.345 EGB = 0. < 1-4 VDW = 320.744 1-4 EEL = 2123.792 RESTRAINT = 0. < AM1ESCF = -277.206 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 -3.452E+2 4.318E+1 1.013E+3 SG 319 < BOND = 100.813 ANGLE = 357.771 DIHED = 679.722 < VDWAALS = 337.058 EEL = -3985.319 EGB = 0. < 1-4 VDW = 320.794 1-4 EEL = 2123.643 RESTRAINT = 0. < AM1ESCF = -279.749 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 -3.886E+2 4.046E+1 9.323E+2 SG 319 < BOND = 99.172 ANGLE = 356.699 DIHED = 679.612 < VDWAALS = 299.751 EEL = -3985.285 EGB = 0. < 1-4 VDW = 320.852 1-4 EEL = 2123.454 RESTRAINT = 0. < AM1ESCF = -282.872 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 < Maximum number of minimization cycles reached. --- > AM1ESCF = -NaNQ 123,127c102,106 < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 --- > 1 -NaNQ NaNQ 0. N 1 > BOND = 103.241 ANGLE = 359.323 DIHED = 679.880 > VDWAALS = 400.229 EEL = -3985.365 EGB = 0. > 1-4 VDW = 320.701 1-4 EEL = 2123.911 RESTRAINT = 0. > AM1ESCF = -NaNQ --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /wrkdir/mccarren/amber9/test/amoeba_jac 206d205 < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013 209d207 < Density = 0. --------------------------------------- possible FAILURE: check tp.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/tp 7,19c7,19 < 1 CG -1.959 0.102 0.795 ca 1 TP -0.118 < 2 CD1 -1.249 0.602 -0.303 ca 1 TP -0.113 < 3 CD2 -2.071 0.865 1.963 ca 1 TP 0.016 < 4 CE1 -0.646 1.863 -0.234 ca 1 TP -0.137 < 5 C6 -1.472 2.129 2.031 ca 1 TP -0.145 < 6 CZ -0.759 2.627 0.934 ca 1 TP -0.112 < 7 HE2 -1.558 2.719 2.931 ha 1 TP 0.129 < 8 S15 -2.782 0.365 3.060 sh 1 TP -0.254 < 9 H19 -3.541 0.979 3.274 hs 1 TP 0.191 < 10 H29 -0.787 -0.043 -0.938 ha 1 TP 0.134 < 11 H30 0.373 2.045 -0.784 ha 1 TP 0.133 < 12 H31 -0.092 3.578 0.781 ha 1 TP 0.133 < 13 H32 -2.379 -0.916 0.901 ha 1 TP 0.143 --- > 1 CG -1.959 0.102 0.795 ca 1 TP -NaNQ > 2 CD1 -1.249 0.602 -0.303 ca 1 TP -NaNQ > 3 CD2 -2.071 0.865 1.963 ca 1 TP -NaNQ > 4 CE1 -0.646 1.863 -0.234 ca 1 TP -NaNQ > 5 C6 -1.472 2.129 2.031 ca 1 TP -NaNQ > 6 CZ -0.759 2.627 0.934 ca 1 TP -NaNQ > 7 HE2 -1.558 2.719 2.931 ha 1 TP -NaNQ > 8 S15 -2.782 0.365 3.060 sh 1 TP -NaNQ > 9 H19 -3.541 0.979 3.274 hs 1 TP -NaNQ > 10 H29 -0.787 -0.043 -0.938 ha 1 TP -NaNQ > 11 H30 0.373 2.045 -0.784 ha 1 TP -NaNQ > 12 H31 -0.092 3.578 0.781 ha 1 TP -NaNQ > 13 H32 -2.379 -0.916 0.901 ha 1 TP -NaNQ --------------------------------------- possible FAILURE: check ash.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/ash 7,31c7,31 < 1 HH31 2.000 1.000 0. hc 1 ACE 0.080 < 2 CH3 2.000 2.090 0. c3 1 ACE 0.172 < 3 HH32 1.486 2.454 0.890 hc 1 ACE 0.066 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 < 5 C 3.427 2.641 0. c 1 ACE 0.662 < 6 O 4.391 1.877 0. o 1 ACE 0.606 < 7 N 3.555 3.970 0. n 1 ASH 0.575 < 8 H 2.733 4.556 0. hn 1 ASH 0.334 < 9 CA 4.853 4.614 0. c3 1 ASH 0.047 < 10 HA 5.408 4.316 0.890 h1 1 ASH 0.111 < 11 CB 5.661 4.221 1.232 c3 1 ASH 0.150 < 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.105 < 13 HB3 5.123 4.521 2.131 hc 1 ASH 0.097 < 14 CG 7.019 4.919 1.195 c 1 ASH 0.647 < 15 OD1 7.962 4.313 0.620 o 1 ASH 0.570 < 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.600 < 17 HD2 7.995 6.387 1.653 ho 1 ASH 0.449 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 < 19 O1 3.601 6.653 0. o 1 ASH 0.625 < 20 N1 5.846 6.835 0. n 1 NME 0.559 < 21 H4 6.737 6.359 0. hn 1 NME 0.340 < 22 C1 5.846 8.284 0. c3 1 NME 0.076 < 23 H1 4.819 8.648 0. h1 1 NME 0.074 < 24 H2 6.360 8.648 0.890 h1 1 NME 0.035 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 1 HH31 2.000 1.000 0. hc 1 ACE 0.087 > 2 CH3 2.000 2.090 0. c3 1 ACE -NaNQ > 3 HH32 1.486 2.454 0.890 hc 1 ACE -NaNQ > 4 HH33 1.486 2.454 0.890 hc 1 ACE -NaNQ > 5 C 3.427 2.641 0. c 1 ACE -NaNQ > 6 O 4.391 1.877 0. o 1 ACE -NaNQ > 7 N 3.555 3.970 0. n 1 ASH -NaNQ > 8 H 2.733 4.556 0. hn 1 ASH -NaNQ > 9 CA 4.853 4.614 0. c3 1 ASH -NaNQ > 10 HA 5.408 4.316 0.890 h1 1 ASH -NaNQ > 11 CB 5.661 4.221 1.232 c3 1 ASH -NaNQ > 12 HB2 5.809 3.141 1.241 hc 1 ASH -NaNQ > 13 HB3 5.123 4.521 2.131 hc 1 ASH -NaNQ > 14 CG 7.019 4.919 1.195 c 1 ASH -NaNQ > 15 OD1 7.962 4.313 0.620 o 1 ASH -NaNQ > 16 OD2 7.099 6.052 1.741 oh 1 ASH -NaNQ > 17 HD2 7.995 6.387 1.653 ho 1 ASH -NaNQ > 18 C2 4.713 6.129 0. c 1 ASH -NaNQ > 19 O1 3.601 6.653 0. o 1 ASH -NaNQ > 20 N1 5.846 6.835 0. n 1 NME -NaNQ > 21 H4 6.737 6.359 0. hn 1 NME -NaNQ > 22 C1 5.846 8.284 0. c3 1 NME -NaNQ > 23 H1 4.819 8.648 0. h1 1 NME -NaNQ > 24 H2 6.360 8.648 0.890 h1 1 NME -NaNQ > 25 H3 6.360 8.648 0.890 h1 1 NME -NaNQ --------------------------------------- possible FAILURE: check sustiva.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/sustiva 7,36c7,36 < 1 C1 0.728 1.403 0.255 ca 1 SUS 0.049 < 2 H1 0.136 1.756 0.782 ha 1 SUS 0.169 < 3 C2 0.803 0.080 0.150 ca 1 SUS 0.178 < 4 C3 0.290 0.932 0.158 c3 1 SUS 0.315 < 5 C4 1.635 0.352 0.032 c1 1 SUS 0.196 < 6 C5 2.718 0.123 0.062 c1 1 SUS 0.013 < 7 C6 4.044 0.695 0.177 cx 1 SUS 0.078 < 8 H2 4.741 0.335 0.558 hc 1 SUS 0.108 < 9 C7 4.600 1.013 1.541 cx 1 SUS 0.107 < 10 H3 5.646 0.820 1.697 hc 1 SUS 0.080 < 11 H4 3.975 0.806 2.390 hc 1 SUS 0.082 < 12 C8 4.207 2.123 0.629 cx 1 SUS 0.112 < 13 H5 4.981 2.699 0.155 hc 1 SUS 0.079 < 14 H6 3.314 2.676 0.858 hc 1 SUS 0.080 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 < 16 F1 1.056 2.097 1.693 f 1 SUS 0.229 < 17 F2 0.170 0.536 2.480 f 1 SUS 0.230 < 18 F3 1.047 2.380 1.866 f 1 SUS 0.214 < 19 O1 0.232 2.048 0.712 os 1 SUS 0.376 < 20 C10 0.893 2.538 1.245 c 1 SUS 0.841 < 21 O2 0.922 3.624 1.713 o 1 SUS 0.580 < 22 N1 1.964 1.696 1.242 n 1 SUS 0.474 < 23 H7 2.776 2.054 1.692 hn 1 SUS 0.356 < 24 C11 1.919 0.369 0.836 ca 1 SUS 0.109 < 25 C12 2.963 0.503 1.114 ca 1 SUS 0.172 < 26 H8 3.826 0.154 1.653 ha 1 SUS 0.149 < 27 C13 2.892 1.817 0.700 ca 1 SUS 0.066 < 28 H9 3.697 2.494 0.911 ha 1 SUS 0.156 < 29 C14 1.772 2.262 0.018 ca 1 SUS 0.019 < 30 Cl1 1.678 3.924 0.495 cl 1 SUS 0.075 --- > 1 C1 0.728 1.403 0.255 ca 1 SUS -NaNQ > 2 H1 0.136 1.756 0.782 ha 1 SUS -NaNQ > 3 C2 0.803 0.080 0.150 ca 1 SUS -NaNQ > 4 C3 0.290 0.932 0.158 c3 1 SUS -NaNQ > 5 C4 1.635 0.352 0.032 c1 1 SUS -NaNQ > 6 C5 2.718 0.123 0.062 c1 1 SUS -NaNQ > 7 C6 4.044 0.695 0.177 cx 1 SUS -NaNQ > 8 H2 4.741 0.335 0.558 hc 1 SUS -NaNQ > 9 C7 4.600 1.013 1.541 cx 1 SUS -NaNQ > 10 H3 5.646 0.820 1.697 hc 1 SUS -NaNQ > 11 H4 3.975 0.806 2.390 hc 1 SUS -NaNQ > 12 C8 4.207 2.123 0.629 cx 1 SUS -NaNQ > 13 H5 4.981 2.699 0.155 hc 1 SUS -NaNQ > 14 H6 3.314 2.676 0.858 hc 1 SUS -NaNQ > 15 C9 0.117 1.500 1.582 c3 1 SUS -NaNQ > 16 F1 1.056 2.097 1.693 f 1 SUS -NaNQ > 17 F2 0.170 0.536 2.480 f 1 SUS -NaNQ > 18 F3 1.047 2.380 1.866 f 1 SUS -NaNQ > 19 O1 0.232 2.048 0.712 os 1 SUS -NaNQ > 20 C10 0.893 2.538 1.245 c 1 SUS -NaNQ > 21 O2 0.922 3.624 1.713 o 1 SUS -NaNQ > 22 N1 1.964 1.696 1.242 n 1 SUS -NaNQ > 23 H7 2.776 2.054 1.692 hn 1 SUS -NaNQ > 24 C11 1.919 0.369 0.836 ca 1 SUS -NaNQ > 25 C12 2.963 0.503 1.114 ca 1 SUS -NaNQ > 26 H8 3.826 0.154 1.653 ha 1 SUS -NaNQ > 27 C13 2.892 1.817 0.700 ca 1 SUS -NaNQ > 28 H9 3.697 2.494 0.911 ha 1 SUS -NaNQ > 29 C14 1.772 2.262 0.018 ca 1 SUS -NaNQ > 30 Cl1 1.678 3.924 0.495 cl 1 SUS -NaNQ --------------------------------------- possible FAILURE: check fluorescein.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/fluorescein 1,82d0 < @MOLECULE < FLR < 35 38 1 0 0 < SMALL < bcc < @ATOM < 1 C1 2.599 2.502 0.170 ca 1 FLR 0.437 < 2 C2 1.917 3.771 0.131 ca 1 FLR 0.573 < 3 C3 0.460 3.685 0.060 ca 1 FLR 0.310 < 4 C4 0.190 2.504 0.049 ca 1 FLR 0.000 < 5 C5 0.494 1.250 0.112 ca 1 FLR 0.316 < 6 C6 1.914 1.326 0.153 ca 1 FLR 0.444 < 7 C7 0.127 0.003 0.135 cc 1 FLR 0.236 < 8 C8 0.658 1.157 0.218 cd 1 FLR 0.327 < 9 C9 2.075 1.035 0.257 cd 1 FLR 0.378 < 10 O10 2.643 0.190 0.211 os 1 FLR 0.415 < 11 C11 0.151 2.493 0.271 cd 1 FLR 0.012 < 12 C12 0.955 3.569 0.382 cc 1 FLR 0.329 < 13 C13 2.410 3.450 0.451 c 1 FLR 0.585 < 14 C14 2.914 2.101 0.374 cc 1 FLR 0.391 < 15 O15 2.502 4.852 0.161 o 1 FLR 0.732 < 16 O16 3.137 4.435 0.574 o 1 FLR 0.706 < 17 C17 2.252 0.251 2.180 c 1 FLR 0.903 < 18 O18 3.236 0.350 2.917 o 1 FLR 0.856 < 19 O19 1.060 0.182 2.455 o 1 FLR 0.783 < 20 C20 2.018 0.063 1.679 ca 1 FLR 0.138 < 21 C21 1.617 0.095 0.340 ca 1 FLR 0.038 < 22 C22 2.582 0.206 0.663 ca 1 FLR 0.097 < 23 C23 3.922 0.280 0.281 ca 1 FLR 0.117 < 24 C24 4.313 0.248 1.043 ca 1 FLR 0.167 < 25 C25 3.350 0.138 2.035 ca 1 FLR 0.166 < 26 H26 3.673 2.494 0.216 ha 1 FLR 0.128 < 27 H27 0.077 4.616 0.008 ha 1 FLR 0.111 < 28 H28 1.263 2.488 0.015 ha 1 FLR 0.123 < 29 H29 0.913 2.628 0.212 ha 1 FLR 0.123 < 30 H30 0.550 4.565 0.416 ha 1 FLR 0.111 < 31 H31 3.976 1.944 0.413 ha 1 FLR 0.128 < 32 H32 1.266 0.022 2.444 ha 1 FLR 0.121 < 33 H33 4.641 0.364 1.073 ha 1 FLR 0.156 < 34 H34 5.358 0.307 1.303 ha 1 FLR 0.096 < 35 H35 3.630 0.111 3.075 ha 1 FLR 0.098 < @BOND < 1 1 2 ar < 2 1 6 ar < 3 1 26 1 < 4 2 3 ar < 5 2 15 1 < 6 3 4 ar < 7 3 27 1 < 8 4 5 ar < 9 4 28 1 < 10 5 6 ar < 11 5 7 1 < 12 6 10 1 < 13 7 8 2 < 14 7 21 1 < 15 8 9 1 < 16 8 11 1 < 17 9 10 1 < 18 9 14 2 < 19 11 12 2 < 20 11 29 1 < 21 12 13 1 < 22 12 30 1 < 23 13 14 1 < 24 13 16 2 < 25 14 31 1 < 26 17 18 1 < 27 17 19 1 < 28 17 22 1 < 29 20 21 ar < 30 20 25 ar < 31 20 32 1 < 32 21 22 ar < 33 22 23 ar < 34 23 24 ar < 35 23 33 1 < 36 24 25 ar < 37 24 34 1 < 38 25 35 1 < @SUBSTRUCTURE < 1 FLR 1 TEMP 0 **** **** 0 ROOT --------------------------------------- possible FAILURE: check frcmod.dif /wrkdir/mccarren/amber9/test/antechamber/fluorescein 1,24d0 < remark goes here < MASS < BOND < ANGLE < ca-cc-ca 63.800 117.930 same as ca-cca < DIHE < ca-ca-cc-cd 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-ca-cc-ca 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-os-cd-cd 1 1.050 180.000 2.000 same as X -c2-os-X < ca-os-cd-cc 1 1.050 180.000 2.000 same as X -c2-os-X < IMPROPER < ca-ca-ca-ha 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < ca-ca-ca-o 1.1 180.0 2.0 Using default value < ca-ca-ca-cc 1.1 180.0 2.0 Using default value < ca-ca-ca-os 1.1 180.0 2.0 Using default value < ca-ca-cc-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-os 1.1 180.0 2.0 Using default value < cc-cd-cd-ha 1.1 180.0 2.0 Using default value < c -cd-cc-ha 1.1 180.0 2.0 Using default value < cc-cc-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < ca-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) < c -ca-ca-ca 1.1 180.0 2.0 Using default value < NONBON --------------------------------------- possible FAILURE: check DGN.mol2.dif /wrkdir/mccarren/amber9/test/antechamber/guanine_amber 7,38c7,38 < 1 H5T 1.866 1.500 0. HO 1 DGN 0.414 < 2 O5' 1.958 1.721 0.930 OH 1 DGN -0.620 < 3 C5' 0.788 2.111 1.674 CT 1 DGN 0.114 < 4 H5'1 0.060 1.301 1.657 H1 1 DGN 0.054 < 5 H5'2 0.351 3.002 1.223 H1 1 DGN 0.038 < 6 C4' 1.166 2.413 3.115 CT 1 DGN 0.134 < 7 H4' 0.392 3.030 3.572 H1 1 DGN 0.094 < 8 O4' 1.142 1.170 3.880 OS 1 DGN -0.413 < 9 C1' 2.468 0.738 4.147 CT 1 DGN 0.261 < 10 H1' 2.623 0.685 5.225 H2 1 DGN 0.112 < 11 N9 2.591 -0.679 3.703 N* 1 DGN -0.221 < 12 C8 2.813 -1.180 2.437 CK 1 DGN 0.406 < 13 H8 2.924 -0.505 1.601 H5 1 DGN 0.086 < 14 N7 2.867 -2.488 2.383 NB 1 DGN -0.595 < 15 C5 2.667 -2.885 3.700 CB 1 DGN 0.177 < 16 C6 2.618 -4.183 4.273 C 1 DGN 0.650 < 17 O6 2.745 -5.275 3.720 O 1 DGN -0.601 < 18 N1 2.392 -4.124 5.653 NA 1 DGN -0.508 < 19 H1 2.340 -4.992 6.148 H 1 DGN 0.334 < 20 C2 2.236 -2.965 6.385 CA 1 DGN 0.678 < 21 N2 2.028 -3.123 7.700 N2 1 DGN -0.891 < 22 H21 1.963 -3.996 8.204 H 1 DGN 0.408 < 23 H22 1.904 -2.280 8.242 H 1 DGN 0.428 < 24 N3 2.284 -1.749 5.848 NC 1 DGN -0.674 < 25 C4 2.503 -1.789 4.506 CB 1 DGN 0.116 < 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.120 < 27 H3' 2.882 3.536 2.453 H1 1 DGN 0.077 < 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.148 < 29 H2'1 4.178 1.697 2.651 HC 1 DGN 0.077 < 30 H2'2 3.917 1.672 4.411 HC 1 DGN 0.076 < 31 O3' 2.786 3.721 4.516 OH 1 DGN -0.594 < 32 H3T 3.678 4.058 4.629 HO 1 DGN 0.407 --- > 1 H5T 1.866 1.500 0. HO 1 DGN -NaNQ > 2 O5' 1.958 1.721 0.930 OH 1 DGN -NaNQ > 3 C5' 0.788 2.111 1.674 CT 1 DGN -NaNQ > 4 H5'1 0.060 1.301 1.657 H1 1 DGN -NaNQ > 5 H5'2 0.351 3.002 1.223 H1 1 DGN -NaNQ > 6 C4' 1.166 2.413 3.115 CT 1 DGN -NaNQ > 7 H4' 0.392 3.030 3.572 H1 1 DGN -NaNQ > 8 O4' 1.142 1.170 3.880 OS 1 DGN -NaNQ > 9 C1' 2.468 0.738 4.147 CT 1 DGN -NaNQ > 10 H1' 2.623 0.685 5.225 H2 1 DGN -NaNQ > 11 N9 2.591 -0.679 3.703 N* 1 DGN -NaNQ > 12 C8 2.813 -1.180 2.437 CK 1 DGN -NaNQ > 13 H8 2.924 -0.505 1.601 H5 1 DGN -NaNQ > 14 N7 2.867 -2.488 2.383 NB 1 DGN -NaNQ > 15 C5 2.667 -2.885 3.700 CB 1 DGN -NaNQ > 16 C6 2.618 -4.183 4.273 C 1 DGN -NaNQ > 17 O6 2.745 -5.275 3.720 O 1 DGN -NaNQ > 18 N1 2.392 -4.124 5.653 NA 1 DGN -NaNQ > 19 H1 2.340 -4.992 6.148 H 1 DGN -NaNQ > 20 C2 2.236 -2.965 6.385 CA 1 DGN -NaNQ > 21 N2 2.028 -3.123 7.700 N2 1 DGN -NaNQ > 22 H21 1.963 -3.996 8.204 H 1 DGN -NaNQ > 23 H22 1.904 -2.280 8.242 H 1 DGN -NaNQ > 24 N3 2.284 -1.749 5.848 NC 1 DGN -NaNQ > 25 C4 2.503 -1.789 4.506 CB 1 DGN -NaNQ > 26 C3' 2.576 2.967 3.331 CT 1 DGN -NaNQ > 27 H3' 2.882 3.536 2.453 H1 1 DGN -NaNQ > 28 C2' 3.425 1.699 3.439 CT 1 DGN -NaNQ > 29 H2'1 4.178 1.697 2.651 HC 1 DGN -NaNQ > 30 H2'2 3.917 1.672 4.411 HC 1 DGN -NaNQ > 31 O3' 2.786 3.721 4.516 OH 1 DGN -NaNQ > 32 H3T 3.678 4.058 4.629 HO 1 DGN -NaNQ ---------------------------------------