%NProc=1 %mem = 256MB %chk =/work/test.chk #p CIS = (DIRECT,NSTATES=4,CONVER=3)/3-21G* CHARGE NOSYMM QMMM on NADH + water - MM for the rest - Ross Walker test job. -2 1 P -9.384 16.812 14.446 O -8.534 17.372 15.535 O -10.664 17.589 14.221 O -9.743 15.332 14.804 C -8.765 14.522 15.254 C -9.243 13.245 15.977 O -8.207 12.349 16.273 C -9.890 13.653 17.246 O -11.321 13.301 17.149 C -9.159 12.816 18.269 O -9.830 12.659 19.496 C -8.598 11.659 17.460 N -7.456 10.952 18.083 C -6.372 11.572 18.615 N -5.455 10.782 19.029 C -6.013 9.530 18.880 C -5.638 8.288 19.379 N -4.474 8.047 20.047 N -6.488 7.174 19.156 C -7.618 7.450 18.570 N -8.180 8.611 18.197 C -7.276 9.643 18.308 O -8.436 16.761 13.192 P -9.094 16.658 11.743 O -9.269 17.978 11.132 O -10.113 15.609 11.631 O -7.791 16.001 11.078 C -7.486 14.628 11.016 C -6.259 14.381 10.173 O -6.455 14.809 8.818 C -5.082 15.235 10.631 O -3.947 14.420 10.733 C -4.823 16.232 9.491 O -3.537 16.678 9.308 C -5.283 15.342 8.338 N -5.589 15.904 6.917 C -4.974 15.401 5.762 C -5.216 15.723 4.493 C -4.863 14.986 3.308 O -5.103 15.418 2.171 N -3.863 14.187 3.517 C -6.096 16.948 4.381 C -6.874 17.361 5.628 C -6.595 16.805 6.868 H -8.152 15.067 15.972 H -8.020 14.337 14.490 H -10.033 12.704 15.424 H -9.776 14.719 17.452 H -11.505 12.341 17.230 H -8.353 13.508 18.469 H -10.368 11.853 19.557 H -9.350 10.870 17.253 H -6.202 12.714 18.695 H -4.397 7.036 20.163 H -8.364 6.718 18.350 H -8.270 14.023 10.561 H -7.332 14.303 12.042 H -5.967 13.381 10.226 H -5.279 15.725 11.543 H -4.123 13.596 11.221 H -5.624 16.955 9.584 H -3.701 17.489 8.783 H -4.525 14.540 8.119 H -4.412 14.480 5.983 H -3.850 13.398 4.129 H -6.914 16.800 3.689 H -5.451 17.792 4.100 H -7.698 18.062 5.420 H -7.342 16.936 7.649 H -3.896 8.733 20.374 H -3.060 14.348 2.872 O -7.179 12.596 1.619 H -7.386 11.802 2.114 H -6.230 12.645 1.601 -7.294 -54.369 -7.488 0.18490 -8.203 -54.681 -7.079 0.18980 -6.578 -54.577 -6.785 0.18980 -6.916 -54.867 -8.314 0.18980 -7.324 -52.873 -7.656 0.05670 -6.830 -52.547 -8.559 0.07820 -8.772 -52.429 -7.776 0.25960 -9.071 -52.364 -8.821 0.02730 -9.510 -53.169 -7.371 0.02730 -8.958 -51.162 -7.144 -0.67140 -9.798 -51.192 -6.673 0.42390 -6.540 -52.157 -6.440 0.61630 -6.807 -52.596 -5.304 -0.57220 -5.660 -51.192 -6.678 -0.41570 -5.444 -50.910 -7.627 0.27190 -5.220 -50.210 -5.697 -0.03890 -4.836 -50.693 -4.807 0.10070 -4.355 -49.209 -6.412 0.36540 -4.082 -48.372 -5.717 0.00430 -3.003 -49.947 -6.641 -0.24380 -3.004 -50.846 -7.268 0.06420 -2.533 -49.282 -7.376 0.06420 -2.373 -49.990 -5.778 0.06420 -4.854 -48.778 -7.651 -0.67610 -5.053 -47.789 -7.677 0.41020 -6.288 -49.372 -5.061 0.59730 -6.126 -48.968 -3.931 -0.56790 -7.403 -49.115 -5.736 -0.41570 -7.462 -49.525 -6.732 0.27190 -8.515 -48.352 -5.222 0.03370 -8.156 -47.527 -4.721 0.08230 -9.317 -47.816 -6.382 -0.18250 -9.999 -47.036 -6.096 0.06030 -8.636 -47.316 -7.078 0.06030 -9.704 -48.610 -6.998 0.06030 -9.363 -49.080 -4.192 0.59730 -9.961 -50.126 -4.434 -0.56790 -9.438 -48.594 -2.947 -0.41570 -9.109 -47.651 -2.836 0.27190 -9.821 -49.301 -1.758 -0.02520 -10.680 -48.741 -1.316 0.06980 -10.068 -50.281 -2.011 0.06980 -8.728 -49.590 -0.762 0.59730 -9.065 -50.268 0.216 -0.56790 -7.459 -49.270 -1.108 -0.34790 -7.601 -48.674 -1.930 0.27470 -6.227 -49.700 -0.422 -0.24000 -6.566 -50.189 0.506 0.14260 -5.543 -50.819 -1.144 -0.00940 -4.920 -50.430 -1.915 0.03620 -4.841 -51.281 -0.552 0.03620 -6.498 -51.901 -1.631 0.01870 -7.196 -52.147 -0.839 0.01030 -7.144 -51.557 -2.487 0.01030 -5.774 -53.096 -2.233 -0.04790 -6.491 -53.730 -2.711 0.06210 -5.268 -52.797 -3.103 0.06210 -4.893 -53.932 -1.388 -0.01430 -4.786 -53.396 -0.462 0.11350 -5.274 -54.938 -1.201 0.11350 -3.543 -54.134 -1.938 -0.38540 -3.558 -54.443 -2.988 0.34000 -2.837 -53.329 -1.862 0.34000 -3.070 -54.933 -1.467 0.34000 -5.180 -48.592 -0.169 0.73410 -5.315 -47.495 -0.713 -0.58940 -4.072 -48.850 0.561 -0.41570 -3.907 -49.783 1.011 0.27190 -2.967 -47.909 0.511 -0.08750 -3.332 -46.939 0.669 0.09690 -1.970 -48.250 1.635 0.29850 -1.091 -47.633 1.663 -0.02970 -2.839 -48.345 2.963 -0.31920 -3.500 -49.216 2.927 0.07910 -2.171 -48.643 3.779 0.07910 -3.348 -47.472 3.263 0.07910 -1.348 -49.656 1.381 -0.31920 -0.601 -49.606 0.519 0.07910 -0.822 -50.014 2.280 0.07910 -2.128 -50.370 1.137 0.07910 -2.224 -47.868 -0.850 0.59730 -2.576 -48.703 -1.651 -0.56790 -1.137 -47.094 -0.992 -0.41570 -1.016 -46.421 -0.245 0.27190 -0.064 -47.278 -1.952 -0.05970 -0.108 -48.356 -2.271 0.08690 -0.180 -46.333 -3.156 0.13030 -0.070 -45.344 -2.873 0.01870 0.860 -46.685 -4.222 -0.32040 1.839 -46.301 -3.927 0.08820 0.685 -47.760 -4.421 0.08820 0.578 -46.155 -5.169 0.08820 -1.610 -46.473 -3.811 -0.04300 -1.851 -47.503 -4.005 0.02360 -2.339 -46.126 -3.183 0.02360 -2.048 -45.698 -5.053 -0.06600 -3.079 -45.953 -5.298 0.01860 -2.093 -44.620 -4.885 0.01860 -1.553 -45.954 -6.015 0.01860 1.282 -47.113 -1.328 0.59730 1.433 -46.035 -0.680 -0.56790 2.262 -48.002 -1.563 -0.34790 2.014 -48.687 -2.296 0.27470 3.640 -47.692 -1.258 -0.24000 3.602 -46.857 -0.506 0.14260 4.258 -48.923 -0.676 -0.00940 4.033 -49.877 -1.175 0.03620 5.341 -48.923 -0.642 0.03620 3.848 -49.032 0.785 0.01870 4.415 -48.251 1.342 0.01030 2.824 -48.875 0.828 0.01030 4.151 -50.359 1.456 -0.04790 3.610 -51.206 0.914 0.06210 5.213 -50.617 1.261 0.06210 3.900 -50.249 2.958 -0.01430 4.547 -49.418 3.388 0.11350 2.846 -49.957 3.078 0.11350 4.105 -51.540 3.625 -0.38540 3.845 -51.595 4.604 0.34000 3.631 -52.303 3.156 0.34000 5.095 -51.753 3.543 0.34000 4.397 -47.201 -2.549 0.73410 4.675 -48.009 -3.480 -0.58940 4.876 -45.960 -2.544 -0.41570 4.715 -45.363 -1.690 0.27190 5.426 -45.220 -3.622 0.02130 6.012 -45.897 -4.207 0.11240 4.233 -44.629 -4.413 -0.12310 4.724 -44.148 -5.249 0.11120 3.540 -45.359 -4.720 0.11120 3.423 -43.337 -3.510 -0.31190 4.427 -42.782 -2.817 0.19330 6.449 -44.141 -3.100 0.59730 6.671 -43.977 -1.918 -0.56790 7.278 -43.552 -3.986 -0.34790 7.178 -43.708 -4.948 0.27470 8.371 -42.633 -3.583 -0.24000 8.744 -42.957 -2.673 0.14260 9.510 -42.689 -4.637 -0.00940 9.105 -42.553 -5.633 0.03620 10.125 -41.881 -4.406 0.03620 10.281 -44.068 -4.684 0.01870 10.648 -44.264 -3.658 0.01030 9.511 -44.775 -4.991 0.01030 11.489 -43.946 -5.671 -0.04790 11.187 -43.529 -6.630 0.06210 12.266 -43.409 -5.257 0.06210 11.970 -45.372 -6.059 -0.01430 11.122 -45.811 -6.568 0.11350 12.735 -45.315 -6.800 0.11350 12.335 -46.209 -4.896 -0.38540 11.620 -46.355 -4.270 0.34000 12.797 -47.086 -5.081 0.34000 12.981 -45.737 -4.244 0.34000 7.863 -41.239 -3.379 0.73410 7.150 -40.692 -4.239 -0.58940 8.299 -40.616 -2.261 -0.41570 8.950 -41.037 -1.606 0.27190 8.000 -39.225 -1.927 0.03370 7.646 -38.698 -2.820 0.08230 6.824 -39.099 -0.995 -0.18250 5.925 -39.625 -1.454 0.06030 7.070 -39.661 -0.056 0.06030 6.617 -38.085 -0.723 0.06030 9.219 -38.418 -1.500 0.59730 10.238 -39.028 -1.085 -0.56790 9.218 -37.056 -1.610 -0.41570 8.496 -36.612 -2.148 0.27190 10.327 -36.212 -1.225 0.03370 11.224 -36.778 -1.309 0.08230 10.457 -35.023 -2.177 -0.18250 10.314 -35.213 -3.218 0.06030 9.609 -34.337 -2.040 0.06030 11.366 -34.454 -2.117 0.06030 10.075 -35.693 0.227 0.59730 9.554 -34.623 0.510 -0.56790 10.567 -36.566 1.082 -0.41570 11.019 -37.369 0.765 0.27190 10.325 -36.416 2.486 -0.08750 9.406 -35.865 2.573 0.09690 10.264 -37.722 3.205 0.29850 11.319 -38.077 3.168 -0.02970 9.922 -37.455 4.677 -0.31920 9.004 -36.832 4.687 0.07910 9.941 -38.435 5.235 0.07910 10.699 -36.772 5.128 0.07910 9.281 -38.686 2.574 -0.31920 8.199 -38.285 2.568 0.07910 9.682 -38.853 1.535 0.07910 9.335 -39.657 3.042 0.07910 11.377 -35.500 3.016 0.59730 12.595 -35.786 3.089 -0.56790 10.983 -34.330 3.511 -0.41570 9.992 -34.172 3.525 0.27190 11.860 -33.288 4.121 -0.05180 12.854 -33.410 3.713 0.09220 11.510 -31.925 3.548 -0.11020 11.612 -31.896 2.434 0.04570 10.467 -31.733 3.854 0.04570 12.336 -30.646 3.965 0.35310 12.699 -30.761 4.936 -0.03610 13.562 -30.395 3.007 -0.41210 14.229 -31.250 3.029 0.10000 13.177 -30.231 2.015 0.10000 14.097 -29.455 3.229 0.10000 11.386 -29.412 3.857 -0.41210 11.796 -28.468 4.067 0.10000 10.978 -29.340 2.853 0.10000 10.650 -29.472 4.598 0.10000 11.920 -33.307 5.610 0.59730 11.086 -32.735 6.260 -0.56790 12.852 -34.035 6.160 -0.41570 13.453 -34.455 5.490 0.27190 13.078 -34.329 7.565 -0.02750 12.216 -34.728 7.985 0.11230 14.142 -35.401 7.562 -0.00500 15.074 -35.084 7.138 0.03390 14.330 -35.724 8.618 0.03390 13.765 -36.693 6.930 -0.14150 14.252 -37.157 5.738 -0.16380 15.022 -36.630 5.190 0.20620 13.643 -38.373 5.482 -0.34180 13.958 -38.970 4.736 0.34120 12.679 -38.696 6.406 0.13800 11.807 -39.768 6.659 -0.26010 11.777 -40.473 5.842 0.15720 10.948 -39.816 7.769 -0.11340 10.332 -40.685 7.940 0.14170 11.003 -38.718 8.658 -0.19720 10.339 -38.757 9.460 0.14470 11.863 -37.655 8.455 -0.23870 11.919 -36.935 9.213 0.17000 12.770 -37.691 7.383 0.12430 13.563 -33.138 8.411 0.59730 13.477 -33.301 9.663 -0.56790 14.164 -32.052 7.897 -0.51630 14.229 -31.965 6.885 0.29360 14.750 -30.887 8.617 0.03970 14.072 -30.590 9.409 0.11050 16.191 -31.182 9.069 0.05600 16.049 -32.260 9.375 -0.01730 16.934 -31.214 8.238 -0.01730 16.650 -30.340 10.270 0.01360 16.605 -29.289 10.012 -0.04250 15.878 -30.513 11.003 -0.04250 18.103 -30.776 10.758 0.80540 18.842 -29.889 11.274 -0.81880 18.422 -31.928 10.588 -0.81880 14.820 -29.755 7.596 0.53660 14.690 -30.066 6.393 -0.58190 15.017 -28.557 8.112 -0.51630 15.065 -28.488 9.130 0.29360 15.340 -27.365 7.301 0.03970 14.614 -27.282 6.498 0.11050 15.058 -26.101 8.175 0.05600 15.814 -26.052 8.907 -0.01730 15.053 -25.292 7.494 -0.01730 13.704 -25.942 8.837 0.01360 13.043 -25.730 8.025 -0.04250 13.401 -26.881 9.340 -0.04250 13.647 -24.800 9.884 0.80540 14.619 -24.018 10.104 -0.81880 12.565 -24.688 10.551 -0.81880 16.781 -27.472 6.748 0.53660 17.579 -28.129 7.374 -0.58190 17.067 -26.744 5.699 -0.34790 16.284 -26.148 5.295 0.27470 18.242 -26.559 4.913 -0.24000 18.030 -25.826 4.185 0.14260 19.307 -25.905 5.867 -0.00940 19.444 -26.637 6.608 0.03620 20.130 -25.818 5.150 0.03620 18.990 -24.550 6.448 0.01870 19.929 -24.142 6.692 0.01030 18.500 -23.781 5.784 0.01030 18.281 -24.463 7.837 -0.04790 17.390 -25.024 7.737 0.06210 19.022 -24.837 8.564 0.06210 17.848 -23.027 8.226 -0.01430 18.727 -22.372 8.373 0.11350 17.166 -22.588 7.541 0.11350 17.156 -23.054 9.542 -0.38540 16.207 -23.407 9.506 0.34000 17.649 -23.770 10.072 0.34000 17.283 -22.139 9.956 0.34000 18.655 -27.846 4.214 0.73410 18.761 -27.791 2.953 -0.58940 18.904 -28.913 4.999 -0.34790 18.667 -28.705 5.938 0.27470 19.285 -30.285 4.532 -0.24000 20.329 -30.300 4.117 0.14260 19.304 -31.189 5.774 -0.00940 18.348 -31.003 6.325 0.03620 19.223 -32.202 5.534 0.03620 20.501 -31.056 6.639 0.01870 21.214 -31.592 6.139 0.01030 20.795 -29.979 6.877 0.01030 20.490 -31.733 8.038 -0.04790 21.447 -31.693 8.598 0.06210 19.784 -31.168 8.651 0.06210 20.231 -33.213 7.998 -0.01430 19.173 -33.375 7.476 0.11350 21.015 -33.682 7.369 0.11350 20.232 -33.782 9.346 -0.38540 19.479 -33.446 9.963 0.34000 20.046 -34.718 9.288 0.34000 21.102 -33.720 9.775 0.34000 18.309 -30.783 3.314 0.73410 17.229 -30.335 3.374 -0.58940 18.735 -31.742 2.499 -0.25480 19.985 -32.413 2.513 0.01920 20.211 -32.982 3.476 0.03910 20.874 -31.651 2.339 0.03910 19.927 -33.456 1.479 0.01890 19.659 -34.475 1.788 0.02130 20.937 -33.598 1.053 0.02130 19.023 -32.835 0.395 -0.00700 18.512 -33.637 -0.125 0.02530 19.563 -32.234 -0.324 0.02530 18.044 -31.899 1.206 -0.02660 17.967 -30.961 0.621 0.06410 16.726 -32.674 1.271 0.58960 16.463 -33.211 2.375 -0.57480 15.967 -32.871 0.230 -0.41570 16.071 -32.535 -0.678 0.27190 14.925 -33.889 0.305 -0.00240 14.337 -33.835 1.258 0.09780 13.983 -33.804 -0.908 -0.03430 14.509 -34.160 -1.720 0.02950 13.178 -34.483 -0.759 0.02950 13.387 -32.386 -1.072 0.01180 12.333 -31.914 -0.193 -0.12560 11.914 -32.667 0.482 0.13300 11.717 -30.619 -0.372 -0.17040 11.075 -30.276 0.370 0.14300 12.255 -29.731 -1.378 -0.10720 11.935 -28.661 -1.340 0.12970 13.329 -30.257 -2.140 -0.17040 13.643 -29.548 -2.864 0.14300 13.858 -31.524 -2.040 -0.12560 14.600 -31.929 -2.700 0.13300 15.583 -35.290 0.314 0.59730 16.490 -35.562 -0.447 -0.56790 14.997 -36.210 1.089 -0.41570 14.221 -36.053 1.749 0.27190 15.240 -37.580 0.790 -0.02490 16.224 -37.833 0.410 0.08430 14.946 -38.395 2.092 0.21170 15.703 -38.147 2.853 0.03520 13.918 -38.288 2.424 0.03520 15.089 -39.834 1.794 -0.65460 14.556 -40.323 2.498 0.42750 14.099 -38.029 -0.113 0.59730 12.915 -37.989 0.246 -0.56790 14.552 -38.532 -1.280 -0.41570 15.562 -38.512 -1.300 0.27190 13.772 -39.505 -2.051 -0.05970 12.734 -39.151 -2.291 0.08690 14.441 -39.682 -3.436 0.13030 15.503 -39.970 -3.272 0.01870 13.898 -40.837 -4.267 -0.32040 14.047 -41.776 -3.825 0.08820 12.860 -40.652 -4.407 0.08820 14.439 -40.788 -5.212 0.08820 14.309 -38.340 -4.279 -0.04300 14.666 -37.631 -3.573 0.02360 14.990 -38.350 -5.156 0.02360 12.921 -37.884 -4.702 -0.06600 13.078 -36.898 -5.289 0.01860 12.393 -38.506 -5.309 0.01860 12.237 -37.643 -3.927 0.01860 13.589 -40.851 -1.361 0.59730 14.523 -41.618 -1.313 -0.56790 12.451 -41.126 -0.731 -0.51630 11.787 -40.346 -0.678 0.29360 12.183 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