Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10060303/Gau-31758.inp" -scrdir="/rds/general/user/rzepa/home/run/10060303/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 31759. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 12-Nov-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.716810.pbs/rwf ---------------------------------------------------------------------- # polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2tzvpp ---------------------------------------------------------------------- 1/38=1,83=21,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,36=2,70=2101,72=1,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=1,98=1/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=8,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------ TETXHB ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.10036 -0.09225 0.66619 C 0.80122 1.23983 -1.36968 C 3.32106 -0.95688 -0.23468 C -0.74105 0.47835 0.48633 C 0.34192 0.82407 1.51157 C 1.70715 0.70644 0.8088 C 1.94565 -0.76277 0.40061 C 0.83531 -1.08864 -0.60493 C -0.52947 -0.97887 0.07958 C -1.66017 -1.49964 -0.78692 C -0.57039 1.44571 -0.68297 N -2.93527 -1.09439 -0.19001 N -2.05971 0.6076 1.09312 N -4.32416 0.19453 1.11538 O 1.80434 1.52433 -0.33308 O 0.93256 -0.20847 -1.69448 O 0.94782 1.93662 -2.41634 O 0.07232 2.12034 2.00841 O 1.8356 -1.6301 1.5132 O -1.62478 -2.8984 -0.81636 O -1.59315 1.30375 -1.64031 O 4.33702 -0.89243 0.75716 H 3.48485 -0.22937 -1.0262 H 3.36756 -1.9603 -0.65997 H 0.30437 0.09716 2.32525 H 2.47968 1.03611 1.50948 H 0.96799 -2.10433 -0.98357 H -0.52082 -1.59532 0.98054 H -1.59893 -1.08526 -1.79139 H -0.56865 2.46437 -0.28809 H -3.75482 -1.56516 -0.53277 H -2.21004 1.40589 1.68857 H -4.47436 0.95609 1.74947 H -5.11582 -0.36307 0.85683 H 0.64713 2.29264 2.75383 H 2.70378 -1.64143 1.92813 H -1.72448 -3.19969 -1.71845 H -1.15703 1.58074 -2.45918 H 4.60443 0.01935 0.86922 Using perturbation frequencies: 0.077357 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100359 -0.092249 0.666189 2 6 0 0.801224 1.239832 -1.369684 3 6 0 3.321055 -0.956878 -0.234678 4 6 0 -0.741050 0.478350 0.486325 5 6 0 0.341917 0.824072 1.511573 6 6 0 1.707154 0.706442 0.808795 7 6 0 1.945651 -0.762770 0.400608 8 6 0 0.835306 -1.088640 -0.604927 9 6 0 -0.529465 -0.978871 0.079580 10 6 0 -1.660173 -1.499636 -0.786924 11 6 0 -0.570389 1.445711 -0.682966 12 7 0 -2.935269 -1.094388 -0.190008 13 7 0 -2.059705 0.607602 1.093119 14 7 0 -4.324164 0.194528 1.115382 15 8 0 1.804338 1.524331 -0.333084 16 8 0 0.932564 -0.208465 -1.694481 17 8 0 0.947819 1.936622 -2.416343 18 8 0 0.072321 2.120341 2.008407 19 8 0 1.835602 -1.630099 1.513203 20 8 0 -1.624781 -2.898401 -0.816357 21 8 0 -1.593151 1.303750 -1.640311 22 8 0 4.337024 -0.892427 0.757156 23 1 0 3.484849 -0.229367 -1.026203 24 1 0 3.367555 -1.960300 -0.659974 25 1 0 0.304367 0.097163 2.325249 26 1 0 2.479684 1.036107 1.509484 27 1 0 0.967990 -2.104334 -0.983570 28 1 0 -0.520822 -1.595324 0.980543 29 1 0 -1.598933 -1.085257 -1.791390 30 1 0 -0.568651 2.464374 -0.288085 31 1 0 -3.754819 -1.565160 -0.532768 32 1 0 -2.210038 1.405893 1.688570 33 1 0 -4.474357 0.956089 1.749466 34 1 0 -5.115820 -0.363071 0.856827 35 1 0 0.647126 2.292637 2.753829 36 1 0 2.703782 -1.641428 1.928127 37 1 0 -1.724480 -3.199685 -1.718452 38 1 0 -1.157027 1.580744 -2.459180 39 1 0 4.604431 0.019352 0.869215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.597996 0.000000 3 C 6.541690 3.530343 0.000000 4 C 2.433983 2.530461 4.368114 0.000000 5 C 3.661090 2.947111 3.885414 1.530841 0.000000 6 C 4.875492 2.418881 2.541682 2.479862 1.540002 7 C 5.097288 2.907587 1.527417 2.960758 2.514811 8 C 4.254173 2.451081 2.516623 2.476123 2.895077 9 C 2.782032 2.965424 3.863385 1.527646 2.461811 10 C 2.483226 3.728642 5.041051 2.525545 3.832893 11 C 3.253658 1.547672 4.595295 1.527139 2.456571 12 N 1.328386 4.560877 6.257994 2.783079 4.161228 13 N 1.324772 3.827536 5.758752 1.457311 2.447397 14 N 1.334809 5.791184 7.848425 3.648969 4.724998 15 O 5.260031 1.470278 2.909727 2.871325 2.455972 16 O 4.674477 1.490070 2.897591 2.833481 3.419617 17 O 5.477779 1.265899 4.331773 3.661191 4.127155 18 O 4.094265 3.566244 5.005495 2.382108 1.414157 19 O 5.238905 4.197318 2.390583 3.484131 2.872987 20 O 3.499966 4.828731 5.345012 3.725642 4.810817 21 O 3.088759 2.410468 5.588888 2.435147 3.729471 22 O 7.480857 4.644551 1.421296 5.266803 4.413207 23 H 6.800585 3.078696 1.087480 4.543878 4.174693 24 H 6.861650 4.163002 1.090823 4.913415 4.650035 25 H 3.792165 3.899370 4.094464 2.149382 1.091730 26 H 5.755103 3.338913 2.778848 3.425066 2.148258 27 H 4.829250 3.370511 2.722941 3.428070 3.897854 28 H 3.002010 3.912733 4.079754 2.143100 2.622935 29 H 3.046316 3.368179 5.161988 2.892891 4.280421 30 H 3.722433 2.132116 5.180505 2.138627 2.599710 31 H 2.008801 5.415343 7.108225 3.781175 5.164398 32 H 2.020486 4.295136 6.314631 2.112736 2.623417 33 H 2.039699 6.135256 8.268296 3.970056 4.823952 34 H 2.042491 6.522121 8.527887 4.470333 5.623602 35 H 4.908112 4.258580 5.161436 3.218733 1.947572 36 H 6.138444 4.774614 2.351034 4.294080 3.439566 37 H 4.151592 5.119583 5.717446 4.399559 5.558208 38 H 4.042694 2.266709 5.607241 3.172430 4.311179 39 H 7.708272 4.578933 1.954139 5.378796 4.385114 6 7 8 9 10 6 C 0.000000 7 C 1.543399 0.000000 8 C 2.445618 1.533022 0.000000 9 C 2.893873 2.505186 1.530751 0.000000 10 C 4.330357 3.867192 2.535637 1.516748 0.000000 11 C 2.821183 3.518804 2.899138 2.541997 3.142213 12 N 5.078650 4.927695 3.793340 2.423616 1.465061 13 N 3.778867 4.289565 3.760543 2.426065 2.852129 14 N 6.060763 6.382625 5.588033 4.104813 3.685893 15 O 1.407933 2.406056 2.800096 3.447165 4.620951 16 O 2.775506 2.392279 1.404028 2.424530 3.035304 17 O 3.534324 4.027108 3.527903 4.112432 4.611344 18 O 2.472015 3.795617 4.208232 3.699680 4.890771 19 O 2.443791 1.415005 2.404214 2.841288 4.186651 20 O 5.170861 4.334733 3.061367 2.384746 1.399522 21 O 4.152940 4.578097 3.562717 3.049559 2.931166 22 O 3.078192 2.421281 3.762419 4.914193 6.222480 23 H 2.720874 2.165511 2.817073 4.230748 5.304912 24 H 3.467813 2.140262 2.678639 4.086185 5.050384 25 H 2.153756 2.671618 3.205301 2.626053 4.011833 26 H 1.093822 2.179623 3.418956 3.893551 5.370465 27 H 3.414586 2.161380 1.092067 2.153910 2.703992 28 H 3.208037 2.667013 2.146981 1.091707 2.105045 29 H 4.571800 4.180063 2.707993 2.157686 1.088307 30 H 3.077785 4.148550 3.833457 3.463040 4.141695 31 H 6.065733 5.831842 4.615358 3.334908 2.111026 32 H 4.075246 4.861244 4.555979 3.331707 3.856491 33 H 6.257656 6.781622 6.157646 4.700507 4.514808 34 H 6.906456 7.087473 6.170825 4.692331 3.991891 35 H 2.724487 4.069315 4.769663 4.386199 5.678195 36 H 2.785438 1.918363 3.195800 3.782855 5.141567 37 H 5.781083 4.888643 3.499850 3.097256 1.939600 38 H 4.432561 4.826702 3.812251 3.659339 3.540951 39 H 2.978247 2.810768 4.196075 5.289316 6.655478 11 12 13 14 15 11 C 0.000000 12 N 3.505391 0.000000 13 N 2.464745 2.304300 0.000000 14 N 4.346302 2.300951 2.301934 0.000000 15 O 2.401651 5.416829 4.219630 6.436223 0.000000 16 O 2.453228 4.243634 4.170174 5.974188 2.369805 17 O 2.355959 5.405734 4.809139 6.580409 2.289886 18 O 2.848103 4.920682 2.769777 4.882144 2.972825 19 O 4.480241 5.094028 4.511895 6.436633 3.655158 20 O 4.472230 2.316065 4.015883 4.537014 5.617203 21 O 1.408085 3.107366 2.859009 4.035176 3.646975 22 O 5.623481 7.336495 6.578837 8.736474 3.666584 23 H 4.400983 6.531876 5.994508 8.108437 2.525864 24 H 5.206615 6.379362 6.254807 8.182769 3.833165 25 H 3.410739 4.271013 2.714319 4.785035 3.369489 26 H 3.778566 6.062095 4.578540 6.867017 2.022254 27 H 3.880695 4.109156 4.564446 6.139809 3.780188 28 H 3.466643 2.729594 2.689557 4.205611 4.106608 29 H 2.948272 2.085738 3.376163 4.184980 4.529775 30 H 1.092524 4.274960 2.752920 4.607146 2.552799 31 H 4.385031 1.005372 3.199659 2.477308 6.363101 32 H 2.883438 3.210361 1.007189 2.503094 4.496257 33 H 4.625735 3.214779 2.526416 1.002295 6.639422 34 H 5.128703 2.526953 3.215257 1.002241 7.270953 35 H 3.743152 5.742096 3.595029 5.639175 3.385036 36 H 5.202733 6.048524 5.333496 7.309125 3.993007 37 H 4.897332 2.869569 4.744759 5.129294 6.057073 38 H 1.875450 3.932889 3.792184 4.972911 3.645977 39 H 5.587712 7.694767 6.693794 8.933705 3.398677 16 17 18 19 20 16 O 0.000000 17 O 2.263342 0.000000 18 O 4.458109 4.514273 0.000000 19 O 3.622949 5.380612 4.173750 0.000000 20 O 3.814036 5.705758 6.003934 4.360010 0.000000 21 O 2.944311 2.731168 4.093136 5.505313 4.282286 22 O 4.250727 5.437033 5.369366 2.715305 6.484057 23 H 2.638407 3.613934 5.135692 3.336263 5.768544 24 H 3.173060 4.911818 5.884765 2.679293 5.082116 25 H 4.079984 5.126435 2.060942 2.446944 4.750232 26 H 3.769341 4.309252 2.686984 2.742902 6.143006 27 H 2.025085 4.287490 5.253763 2.685428 2.716793 28 H 3.345364 5.115700 3.900576 2.416127 2.479029 29 H 2.680790 4.001033 5.244750 4.797209 2.058846 30 H 3.372783 2.666024 2.408958 5.078364 5.491251 31 H 5.016150 6.158339 5.889609 5.953404 2.528837 32 H 4.891537 5.206155 2.412860 5.061147 5.014392 33 H 6.515501 6.907634 4.700512 6.823472 5.436968 34 H 6.566279 7.264293 5.866028 7.096369 4.627612 35 H 5.111208 5.191131 0.956943 4.282463 6.697363 36 H 4.279473 5.895784 4.591507 0.962303 5.277180 37 H 4.000982 5.831799 6.739484 5.057804 0.956288 38 H 2.855245 2.135149 4.664954 5.919896 4.793788 39 H 4.484088 5.276517 5.123664 3.286613 7.082197 21 22 23 24 25 21 O 0.000000 22 O 6.762989 0.000000 23 H 5.339818 2.084759 0.000000 24 H 6.018612 2.021999 1.773136 0.000000 25 H 4.558738 4.438528 4.631881 4.746349 0.000000 26 H 5.155660 2.781178 3.006907 3.804381 2.505812 27 H 4.313443 3.981110 3.138773 2.425566 4.029301 28 H 4.052579 4.913515 4.683831 4.236033 2.313803 29 H 2.393786 6.462806 5.211804 5.168346 4.686938 30 H 2.055520 6.035420 4.922593 5.933781 3.632542 31 H 3.759003 8.221581 7.378388 7.134461 5.235319 32 H 3.387098 7.000988 6.517347 6.925060 2.905231 33 H 4.462377 9.057711 8.512262 8.706682 4.889323 34 H 4.628519 9.468179 8.805407 8.764672 5.634404 35 H 5.030428 5.267512 5.357408 6.094445 2.263022 36 H 6.314385 2.144681 3.366311 2.690825 2.989581 37 H 4.506027 6.942183 6.036481 5.346520 5.597941 38 H 0.968234 6.829787 5.184297 6.020629 5.217993 39 H 6.808628 0.956768 2.215386 2.790574 4.540555 26 27 28 29 30 26 H 0.000000 27 H 4.285196 0.000000 28 H 4.025822 2.516623 0.000000 29 H 5.659600 2.877531 3.017632 0.000000 30 H 3.816222 4.870119 4.253569 3.990149 0.000000 31 H 7.057366 4.774815 3.570680 2.542102 5.142828 32 H 4.707686 5.437084 3.515972 4.323124 2.778794 33 H 6.958641 6.815777 4.767745 4.997281 4.656294 34 H 7.750828 6.590281 4.758966 4.461289 5.475583 35 H 2.546671 5.779659 4.429998 6.092123 3.280373 36 H 2.719315 3.421291 3.361266 5.714673 5.698949 37 H 6.785020 2.998206 3.362639 2.119407 5.955120 38 H 5.410415 4.502546 4.724813 2.783664 2.416742 39 H 2.440960 4.600713 5.374736 6.839642 5.837658 31 32 33 34 35 31 H 0.000000 32 H 4.018438 0.000000 33 H 3.476064 2.309366 0.000000 34 H 2.286551 3.502085 1.717109 0.000000 35 H 6.712782 3.175607 5.387457 6.622911 0.000000 36 H 6.911971 5.786984 7.635751 7.995502 4.515361 37 H 2.863528 5.749340 6.071140 5.116603 7.469365 38 H 4.511795 4.282900 5.395143 5.517822 5.562124 39 H 8.622836 7.002202 9.169335 9.727779 4.937596 36 37 38 39 36 H 0.000000 37 H 5.944342 0.000000 38 H 6.673582 4.870645 0.000000 39 H 2.737143 7.557336 6.834512 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100359 0.092249 -0.666189 2 6 0 0.801224 -1.239832 1.369684 3 6 0 3.321055 0.956878 0.234678 4 6 0 -0.741050 -0.478350 -0.486325 5 6 0 0.341917 -0.824072 -1.511573 6 6 0 1.707154 -0.706442 -0.808795 7 6 0 1.945651 0.762770 -0.400608 8 6 0 0.835306 1.088640 0.604927 9 6 0 -0.529465 0.978871 -0.079580 10 6 0 -1.660173 1.499636 0.786924 11 6 0 -0.570389 -1.445711 0.682966 12 7 0 -2.935269 1.094388 0.190008 13 7 0 -2.059705 -0.607602 -1.093119 14 7 0 -4.324164 -0.194528 -1.115382 15 8 0 1.804338 -1.524331 0.333084 16 8 0 0.932564 0.208465 1.694481 17 8 0 0.947819 -1.936622 2.416343 18 8 0 0.072321 -2.120341 -2.008407 19 8 0 1.835602 1.630099 -1.513203 20 8 0 -1.624781 2.898401 0.816357 21 8 0 -1.593151 -1.303750 1.640311 22 8 0 4.337024 0.892427 -0.757156 23 1 0 3.484849 0.229367 1.026203 24 1 0 3.367555 1.960300 0.659974 25 1 0 0.304367 -0.097163 -2.325249 26 1 0 2.479684 -1.036107 -1.509484 27 1 0 0.967990 2.104334 0.983570 28 1 0 -0.520822 1.595324 -0.980543 29 1 0 -1.598933 1.085257 1.791390 30 1 0 -0.568651 -2.464374 0.288085 31 1 0 -3.754819 1.565160 0.532768 32 1 0 -2.210038 -1.405893 -1.688570 33 1 0 -4.474357 -0.956089 -1.749466 34 1 0 -5.115820 0.363071 -0.856827 35 1 0 0.647126 -2.292637 -2.753829 36 1 0 2.703782 1.641428 -1.928127 37 1 0 -1.724480 3.199685 1.718452 38 1 0 -1.157027 -1.580744 2.459180 39 1 0 4.604431 -0.019352 -0.869215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4793630 0.2588493 0.2437619 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2251.4314934885 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2251.3925093076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53513 LenP2D= 111136. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 9.28D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17482188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2413 1334. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2408 2077. Error on total polarization charges = 0.01129 SCF Done: E(RwB97XD) = -1195.60844575 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 920 NBasis= 920 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 920 NOA= 84 NOB= 84 NVA= 836 NVB= 836 **** Warning!!: The largest alpha MO coefficient is 0.32339638D+02 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 17482188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2413 1334. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2408 2077. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 59341 LenP2D= 166711. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.68D-12 3.33D-08 XBig12= 4.70D+01 1.11D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.68D-12 3.33D-08 XBig12= 7.16D-01 1.99D-01. 3 vectors produced by pass 2 Test12= 4.68D-12 3.33D-08 XBig12= 1.87D-01 1.56D-01. 3 vectors produced by pass 3 Test12= 4.68D-12 3.33D-08 XBig12= 3.94D-02 3.09D-02. 3 vectors produced by pass 4 Test12= 4.68D-12 3.33D-08 XBig12= 6.12D-03 1.54D-02. 3 vectors produced by pass 5 Test12= 4.68D-12 3.33D-08 XBig12= 1.29D-03 4.43D-03. 3 vectors produced by pass 6 Test12= 4.68D-12 3.33D-08 XBig12= 2.91D-04 2.41D-03. 3 vectors produced by pass 7 Test12= 4.68D-12 3.33D-08 XBig12= 8.06D-05 1.30D-03. 3 vectors produced by pass 8 Test12= 4.68D-12 3.33D-08 XBig12= 1.44D-05 5.02D-04. 3 vectors produced by pass 9 Test12= 4.68D-12 3.33D-08 XBig12= 1.58D-06 1.51D-04. 3 vectors produced by pass 10 Test12= 4.68D-12 3.33D-08 XBig12= 3.14D-07 7.68D-05. 3 vectors produced by pass 11 Test12= 4.68D-12 3.33D-08 XBig12= 6.06D-08 3.19D-05. 3 vectors produced by pass 12 Test12= 4.68D-12 3.33D-08 XBig12= 1.37D-08 1.63D-05. 3 vectors produced by pass 13 Test12= 4.68D-12 3.33D-08 XBig12= 2.68D-09 5.78D-06. 3 vectors produced by pass 14 Test12= 4.68D-12 3.33D-08 XBig12= 2.28D-10 1.58D-06. 3 vectors produced by pass 15 Test12= 4.68D-12 3.33D-08 XBig12= 2.40D-11 9.29D-07. 3 vectors produced by pass 16 Test12= 4.68D-12 3.33D-08 XBig12= 4.58D-12 3.38D-07. 2 vectors produced by pass 17 Test12= 4.68D-12 3.33D-08 XBig12= 5.60D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 53 with 3 vectors. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 -0.372131D+00 -0.319845D+01 -0.328760D+01 2 -0.629806D+01 -0.369715D+02 0.164095D+02 3 -0.692386D+01 0.698589D+01 0.383828D+02 w= 0.077357 a.u., Optical Rotation Beta= -0.3464 au. Molar Mass = 319.2706 grams/mole, [Alpha] ( 5890.0 A) = -41.98 deg. End of Minotr F.D. properties on file 721 Mask= 2 NFrqRd= 1 NDeriv= 1 ND12= 1 LenFil= 12: Frequencies= 0.077357 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.372131D+00 -0.319845D+01 -0.328760D+01 2 -0.629806D+01 -0.369715D+02 0.164095D+02 3 -0.692386D+01 0.698589D+01 0.383828D+02 End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27426 -19.26601 -19.26455 -19.25822 -19.24758 Alpha occ. eigenvalues -- -19.24354 -19.23938 -19.15686 -14.49077 -14.48954 Alpha occ. eigenvalues -- -14.48528 -10.45410 -10.39911 -10.39193 -10.35259 Alpha occ. eigenvalues -- -10.34809 -10.34257 -10.33974 -10.33755 -10.32984 Alpha occ. eigenvalues -- -10.32339 -10.30510 -1.18274 -1.17250 -1.15370 Alpha occ. eigenvalues -- -1.15041 -1.14362 -1.12779 -1.12517 -1.09672 Alpha occ. eigenvalues -- -1.05301 -1.04352 -1.03284 -0.93695 -0.87855 Alpha occ. eigenvalues -- -0.86321 -0.81526 -0.80481 -0.76970 -0.76053 Alpha occ. eigenvalues -- -0.73402 -0.71444 -0.69697 -0.67943 -0.66986 Alpha occ. eigenvalues -- -0.65240 -0.63145 -0.62940 -0.62017 -0.61008 Alpha occ. eigenvalues -- -0.60541 -0.60113 -0.59713 -0.57967 -0.57610 Alpha occ. eigenvalues -- -0.56775 -0.55864 -0.55120 -0.54166 -0.52223 Alpha occ. eigenvalues -- -0.51609 -0.51099 -0.49471 -0.48514 -0.48056 Alpha occ. eigenvalues -- -0.46812 -0.46076 -0.45370 -0.44767 -0.44522 Alpha occ. eigenvalues -- -0.43250 -0.42258 -0.41743 -0.40945 -0.40211 Alpha occ. eigenvalues -- -0.38570 -0.37644 -0.37409 -0.36963 -0.35051 Alpha occ. eigenvalues -- -0.34041 -0.32590 -0.32563 -0.30141 Alpha virt. eigenvalues -- 0.07473 0.09726 0.10403 0.11298 0.11729 Alpha virt. eigenvalues -- 0.13708 0.14170 0.14244 0.14872 0.16015 Alpha virt. eigenvalues -- 0.16228 0.17296 0.18055 0.18799 0.19167 Alpha virt. eigenvalues -- 0.19979 0.20104 0.21452 0.21860 0.22158 Alpha virt. eigenvalues -- 0.22774 0.23056 0.23837 0.24671 0.25099 Alpha virt. eigenvalues -- 0.25509 0.25888 0.27200 0.27415 0.28489 Alpha virt. eigenvalues -- 0.29089 0.29654 0.29701 0.30449 0.31419 Alpha virt. eigenvalues -- 0.31727 0.32066 0.32393 0.33029 0.34064 Alpha virt. eigenvalues -- 0.34686 0.35138 0.35907 0.36661 0.37084 Alpha virt. eigenvalues -- 0.37311 0.37926 0.38158 0.38878 0.39377 Alpha virt. eigenvalues -- 0.39778 0.40123 0.40211 0.40935 0.41216 Alpha virt. eigenvalues -- 0.41488 0.42135 0.42258 0.42767 0.44079 Alpha virt. eigenvalues -- 0.44320 0.44682 0.45258 0.45841 0.46254 Alpha virt. eigenvalues -- 0.46804 0.46967 0.47285 0.47800 0.48202 Alpha virt. eigenvalues -- 0.48904 0.49113 0.49203 0.49828 0.50382 Alpha virt. eigenvalues -- 0.50600 0.50689 0.51052 0.52016 0.52276 Alpha virt. eigenvalues -- 0.52932 0.53323 0.53994 0.54462 0.54824 Alpha virt. eigenvalues -- 0.55382 0.56324 0.56517 0.57411 0.57876 Alpha virt. eigenvalues -- 0.58325 0.58749 0.59118 0.59751 0.60640 Alpha virt. eigenvalues -- 0.61079 0.62497 0.63146 0.63264 0.63796 Alpha virt. eigenvalues -- 0.64694 0.65627 0.65891 0.66781 0.66996 Alpha virt. eigenvalues -- 0.67919 0.67989 0.69208 0.69546 0.70493 Alpha virt. eigenvalues -- 0.70741 0.71888 0.72243 0.72723 0.73587 Alpha virt. eigenvalues -- 0.74238 0.74704 0.74877 0.75919 0.75993 Alpha virt. eigenvalues -- 0.77442 0.77760 0.79021 0.79425 0.79907 Alpha virt. eigenvalues -- 0.80674 0.81585 0.82354 0.82844 0.83757 Alpha virt. eigenvalues -- 0.84487 0.84640 0.85323 0.86266 0.86681 Alpha virt. eigenvalues -- 0.87567 0.88422 0.88904 0.89446 0.90019 Alpha virt. eigenvalues -- 0.90809 0.91064 0.91685 0.92989 0.93145 Alpha virt. eigenvalues -- 0.94484 0.95155 0.95742 0.96459 0.97147 Alpha virt. eigenvalues -- 0.97864 0.98770 0.99048 0.99750 1.00382 Alpha virt. eigenvalues -- 1.01069 1.01946 1.02206 1.02809 1.03928 Alpha virt. eigenvalues -- 1.04278 1.04936 1.05225 1.06528 1.07284 Alpha virt. eigenvalues -- 1.08326 1.08477 1.09567 1.10500 1.11575 Alpha virt. eigenvalues -- 1.12138 1.13046 1.13514 1.13657 1.14721 Alpha virt. eigenvalues -- 1.15532 1.16033 1.16429 1.16885 1.17817 Alpha virt. eigenvalues -- 1.18864 1.19308 1.20318 1.20559 1.21208 Alpha virt. eigenvalues -- 1.22036 1.23842 1.24262 1.25486 1.25536 Alpha virt. eigenvalues -- 1.26267 1.27409 1.27830 1.27885 1.28964 Alpha virt. eigenvalues -- 1.29658 1.30237 1.30908 1.31653 1.32783 Alpha virt. eigenvalues -- 1.33254 1.34499 1.34594 1.35419 1.35933 Alpha virt. eigenvalues -- 1.36695 1.36971 1.37353 1.38585 1.39245 Alpha virt. eigenvalues -- 1.39719 1.39889 1.40644 1.41738 1.42098 Alpha virt. eigenvalues -- 1.43625 1.43721 1.44320 1.44593 1.45367 Alpha virt. eigenvalues -- 1.46013 1.46271 1.47016 1.47731 1.48726 Alpha virt. eigenvalues -- 1.49488 1.49660 1.50288 1.50900 1.52815 Alpha virt. eigenvalues -- 1.52932 1.53617 1.54159 1.55401 1.56282 Alpha virt. eigenvalues -- 1.56483 1.56820 1.58940 1.59831 1.60383 Alpha virt. eigenvalues -- 1.61595 1.62427 1.63361 1.64053 1.64888 Alpha virt. eigenvalues -- 1.65187 1.65759 1.66385 1.66485 1.68127 Alpha virt. eigenvalues -- 1.69357 1.70442 1.71589 1.72408 1.73046 Alpha virt. eigenvalues -- 1.73649 1.75353 1.76625 1.77546 1.78198 Alpha virt. eigenvalues -- 1.78530 1.78948 1.81523 1.82140 1.82648 Alpha virt. eigenvalues -- 1.83855 1.84483 1.85155 1.85960 1.87075 Alpha virt. eigenvalues -- 1.88069 1.89954 1.91356 1.92163 1.92903 Alpha virt. eigenvalues -- 1.94003 1.94837 1.95937 1.97035 1.97807 Alpha virt. eigenvalues -- 1.98698 1.99112 1.99460 2.00570 2.02884 Alpha virt. eigenvalues -- 2.03246 2.03709 2.04814 2.05768 2.06365 Alpha virt. eigenvalues -- 2.07473 2.09732 2.10801 2.10926 2.11381 Alpha virt. eigenvalues -- 2.11903 2.13093 2.13360 2.14051 2.14999 Alpha virt. eigenvalues -- 2.16250 2.17268 2.17879 2.19221 2.20218 Alpha virt. eigenvalues -- 2.20540 2.21129 2.21753 2.22774 2.22860 Alpha virt. eigenvalues -- 2.24013 2.25921 2.26307 2.27677 2.28434 Alpha virt. eigenvalues -- 2.29187 2.29448 2.29824 2.31095 2.32205 Alpha virt. eigenvalues -- 2.32768 2.33470 2.33845 2.35147 2.36102 Alpha virt. eigenvalues -- 2.36681 2.37959 2.38808 2.39483 2.40854 Alpha virt. eigenvalues -- 2.41500 2.42336 2.42970 2.43722 2.45640 Alpha virt. eigenvalues -- 2.47221 2.48390 2.49185 2.50505 2.52027 Alpha virt. eigenvalues -- 2.52924 2.54905 2.55552 2.56376 2.58079 Alpha virt. eigenvalues -- 2.59032 2.60616 2.61341 2.62287 2.63371 Alpha virt. eigenvalues -- 2.64233 2.65827 2.66364 2.67935 2.68762 Alpha virt. eigenvalues -- 2.70198 2.70781 2.71793 2.72470 2.74799 Alpha virt. eigenvalues -- 2.75639 2.76317 2.78093 2.79324 2.79883 Alpha virt. eigenvalues -- 2.80983 2.82363 2.82939 2.84044 2.84358 Alpha virt. eigenvalues -- 2.85414 2.86696 2.86968 2.88956 2.89168 Alpha virt. eigenvalues -- 2.89213 2.90224 2.90993 2.92121 2.93395 Alpha virt. eigenvalues -- 2.94238 2.94631 2.94783 2.95176 2.96418 Alpha virt. eigenvalues -- 2.96933 2.98255 2.99849 3.00135 3.01440 Alpha virt. eigenvalues -- 3.02546 3.03025 3.04278 3.04837 3.06528 Alpha virt. eigenvalues -- 3.07350 3.07707 3.08395 3.08973 3.10217 Alpha virt. eigenvalues -- 3.11078 3.11924 3.12298 3.13377 3.14314 Alpha virt. eigenvalues -- 3.14586 3.15325 3.16024 3.16518 3.17445 Alpha virt. eigenvalues -- 3.17910 3.18486 3.19813 3.20176 3.20677 Alpha virt. eigenvalues -- 3.21485 3.22098 3.22465 3.23429 3.23998 Alpha virt. eigenvalues -- 3.24825 3.25596 3.26166 3.27248 3.28021 Alpha virt. eigenvalues -- 3.28173 3.28700 3.29606 3.30464 3.31066 Alpha virt. eigenvalues -- 3.32296 3.33026 3.33354 3.34038 3.34916 Alpha virt. eigenvalues -- 3.35497 3.36651 3.36994 3.37454 3.38501 Alpha virt. eigenvalues -- 3.39090 3.40165 3.40232 3.41007 3.41540 Alpha virt. eigenvalues -- 3.41873 3.42609 3.42948 3.44023 3.44159 Alpha virt. eigenvalues -- 3.44555 3.45158 3.45652 3.46401 3.46847 Alpha virt. eigenvalues -- 3.47451 3.48097 3.48526 3.49429 3.49701 Alpha virt. eigenvalues -- 3.50288 3.51201 3.51291 3.52811 3.53543 Alpha virt. eigenvalues -- 3.53949 3.54799 3.54877 3.55807 3.56940 Alpha virt. eigenvalues -- 3.57251 3.57690 3.58397 3.58912 3.60126 Alpha virt. eigenvalues -- 3.60436 3.61423 3.62469 3.63801 3.64482 Alpha virt. eigenvalues -- 3.65091 3.65644 3.66118 3.66789 3.67282 Alpha virt. eigenvalues -- 3.67686 3.68836 3.69685 3.70609 3.72061 Alpha virt. eigenvalues -- 3.72229 3.72740 3.74271 3.75044 3.76291 Alpha virt. eigenvalues -- 3.77003 3.77794 3.78345 3.78832 3.79522 Alpha virt. eigenvalues -- 3.79742 3.80909 3.82324 3.82550 3.83533 Alpha virt. eigenvalues -- 3.83771 3.84123 3.84836 3.85592 3.86430 Alpha virt. eigenvalues -- 3.86630 3.87535 3.88483 3.89365 3.90376 Alpha virt. eigenvalues -- 3.90900 3.91166 3.92710 3.93419 3.94592 Alpha virt. eigenvalues -- 3.95479 3.96126 3.96674 3.96774 3.97706 Alpha virt. eigenvalues -- 3.98360 3.99734 4.00980 4.01580 4.02205 Alpha virt. eigenvalues -- 4.03213 4.03587 4.03933 4.04125 4.05573 Alpha virt. eigenvalues -- 4.06279 4.06809 4.08351 4.08624 4.09616 Alpha virt. eigenvalues -- 4.09686 4.10921 4.11447 4.12430 4.13587 Alpha virt. eigenvalues -- 4.13994 4.14659 4.15883 4.16157 4.16303 Alpha virt. eigenvalues -- 4.16904 4.17726 4.18331 4.19247 4.19892 Alpha virt. eigenvalues -- 4.20333 4.21257 4.21495 4.22616 4.22860 Alpha virt. eigenvalues -- 4.23644 4.24238 4.24921 4.25718 4.27326 Alpha virt. eigenvalues -- 4.27642 4.28193 4.28619 4.29733 4.30827 Alpha virt. eigenvalues -- 4.31847 4.33523 4.34013 4.34070 4.35034 Alpha virt. eigenvalues -- 4.35813 4.37053 4.37813 4.38688 4.39427 Alpha virt. eigenvalues -- 4.39667 4.41761 4.42595 4.42713 4.43895 Alpha virt. eigenvalues -- 4.44988 4.45442 4.46111 4.48162 4.49257 Alpha virt. eigenvalues -- 4.49677 4.50337 4.51629 4.52834 4.54715 Alpha virt. eigenvalues -- 4.55594 4.56165 4.56471 4.57447 4.58855 Alpha virt. eigenvalues -- 4.60082 4.60512 4.61191 4.62144 4.62281 Alpha virt. eigenvalues -- 4.64427 4.66017 4.66587 4.67359 4.67511 Alpha virt. eigenvalues -- 4.68797 4.69252 4.71091 4.73343 4.73750 Alpha virt. eigenvalues -- 4.74148 4.75356 4.75825 4.77447 4.78165 Alpha virt. eigenvalues -- 4.79688 4.80727 4.82536 4.83259 4.84517 Alpha virt. eigenvalues -- 4.85389 4.87282 4.88034 4.89179 4.90518 Alpha virt. eigenvalues -- 4.91883 4.91994 4.93066 4.93359 4.94214 Alpha virt. eigenvalues -- 4.95504 4.96263 4.97214 4.99296 5.00251 Alpha virt. eigenvalues -- 5.00885 5.01207 5.03431 5.04286 5.05857 Alpha virt. eigenvalues -- 5.05961 5.06281 5.08136 5.08524 5.09048 Alpha virt. eigenvalues -- 5.10140 5.10832 5.12067 5.12666 5.14367 Alpha virt. eigenvalues -- 5.15189 5.15317 5.16414 5.16695 5.17265 Alpha virt. eigenvalues -- 5.20213 5.20972 5.23281 5.23947 5.24574 Alpha virt. eigenvalues -- 5.24954 5.25881 5.27005 5.27611 5.28077 Alpha virt. eigenvalues -- 5.28844 5.30554 5.31349 5.32604 5.34010 Alpha virt. eigenvalues -- 5.34856 5.35664 5.37623 5.38670 5.39440 Alpha virt. eigenvalues -- 5.40517 5.41177 5.43277 5.44504 5.45774 Alpha virt. eigenvalues -- 5.46532 5.47632 5.50576 5.51597 5.52473 Alpha virt. eigenvalues -- 5.53759 5.55224 5.56643 5.59379 5.60970 Alpha virt. eigenvalues -- 5.61630 5.64716 5.64857 5.66393 5.67142 Alpha virt. eigenvalues -- 5.67458 5.69167 5.69465 5.70353 5.71494 Alpha virt. eigenvalues -- 5.72294 5.73986 5.74220 5.75191 5.76759 Alpha virt. eigenvalues -- 5.77194 5.78604 5.79488 5.80968 5.81530 Alpha virt. eigenvalues -- 5.82492 5.83059 5.85224 5.86327 5.87294 Alpha virt. eigenvalues -- 5.88270 5.89206 5.90069 5.90325 5.92684 Alpha virt. eigenvalues -- 5.94009 5.95363 5.99470 6.01033 6.02193 Alpha virt. eigenvalues -- 6.03872 6.04292 6.04718 6.05066 6.06593 Alpha virt. eigenvalues -- 6.10618 6.11147 6.11723 6.13569 6.15930 Alpha virt. eigenvalues -- 6.17252 6.19520 6.19775 6.22789 6.26216 Alpha virt. eigenvalues -- 6.27535 6.28448 6.36783 6.38888 6.47116 Alpha virt. eigenvalues -- 6.47494 6.48098 6.62460 6.63310 6.63457 Alpha virt. eigenvalues -- 6.63681 6.64250 6.64895 6.66789 6.68011 Alpha virt. eigenvalues -- 6.69878 6.71540 6.74444 6.75956 6.77167 Alpha virt. eigenvalues -- 6.77697 6.80225 6.81036 6.81101 6.83336 Alpha virt. eigenvalues -- 6.83864 6.84071 6.84639 6.85864 6.86322 Alpha virt. eigenvalues -- 6.86834 6.87159 6.90608 6.92364 6.96040 Alpha virt. eigenvalues -- 6.97585 7.00394 7.01825 7.03689 7.05012 Alpha virt. eigenvalues -- 7.06115 7.07214 7.08373 7.10054 7.11952 Alpha virt. eigenvalues -- 7.14381 7.16014 7.17010 7.18015 7.18984 Alpha virt. eigenvalues -- 7.20689 7.22448 7.24807 7.26727 7.28708 Alpha virt. eigenvalues -- 7.46548 7.48123 7.49171 7.50480 7.51166 Alpha virt. eigenvalues -- 7.53588 7.54425 7.59094 7.60328 7.64026 Alpha virt. eigenvalues -- 7.66726 7.68387 7.69405 7.72680 23.04358 Alpha virt. eigenvalues -- 23.22496 23.28838 23.34893 23.37404 23.41009 Alpha virt. eigenvalues -- 23.45407 23.50284 23.53579 23.63617 23.67267 Alpha virt. eigenvalues -- 32.88584 33.07353 33.63118 44.19272 44.20489 Alpha virt. eigenvalues -- 44.31877 44.42548 44.49778 44.52428 44.73984 Alpha virt. eigenvalues -- 44.78684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.402076 0.000620 -0.000052 -0.066813 -0.000081 0.000181 2 C 0.000620 5.078644 0.017762 0.217998 0.122833 -0.286672 3 C -0.000052 0.017762 4.874924 0.010029 0.012924 -0.058991 4 C -0.066813 0.217998 0.010029 6.235657 0.069152 -0.086837 5 C -0.000081 0.122833 0.012924 0.069152 5.278117 -0.065724 6 C 0.000181 -0.286672 -0.058991 -0.086837 -0.065724 5.820892 7 C 0.000064 0.171232 0.222624 0.023067 0.118022 -0.299208 8 C -0.006388 -0.324744 -0.055750 0.009287 0.071314 -0.040975 9 C -0.041885 0.152939 -0.016795 -0.171240 0.041810 0.096948 10 C -0.002844 -0.003569 -0.000446 0.045815 -0.032410 0.005795 11 C 0.015356 -0.811602 -0.014949 -0.807680 -0.134834 0.181552 12 N 0.480966 -0.002988 0.000033 0.012548 0.002931 -0.000943 13 N 0.518737 -0.011932 -0.000121 0.115678 -0.070330 0.028056 14 N 0.468764 -0.000129 -0.000000 -0.001206 -0.000815 0.000043 15 O 0.000176 0.378603 -0.005160 -0.018065 0.003082 0.242703 16 O -0.000931 0.213249 0.023898 -0.028028 0.000051 -0.005153 17 O -0.000063 0.879364 -0.002340 0.049952 0.003113 -0.005045 18 O -0.001306 0.006078 0.000258 -0.036421 0.287757 -0.072039 19 O -0.000015 0.001886 -0.034405 0.004796 -0.045732 -0.023234 20 O 0.000568 0.000076 0.000443 0.013640 0.000131 -0.000960 21 O 0.018683 0.020677 -0.000034 -0.000387 -0.000020 0.001038 22 O -0.000001 -0.000924 0.242888 -0.000683 0.001648 0.005727 23 H 0.000001 -0.002367 0.463275 -0.001170 -0.000522 -0.002262 24 H -0.000001 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-0.005815 -0.057248 0.000130 13 N 0.001961 -0.000189 -0.000355 0.000857 0.000583 -0.009977 14 N -0.000100 -0.000000 0.000001 -0.000394 0.000218 -0.000027 15 O 0.003632 -0.020332 -0.002159 -0.000134 0.000259 -0.007586 16 O -0.000608 -0.001083 -0.015124 0.002726 0.018919 0.010293 17 O 0.000027 -0.000244 -0.000506 0.000047 0.000142 0.011401 18 O -0.032050 0.001249 0.000039 0.000086 0.000004 0.024252 19 O 0.029000 0.002110 0.009218 0.016866 -0.000055 -0.000046 20 O 0.000022 -0.000003 0.021465 0.007047 -0.047096 0.000016 21 O -0.000108 0.000041 -0.000057 -0.000050 0.029006 -0.027711 22 O 0.000108 0.015108 -0.000147 -0.000045 0.000001 -0.000003 23 H -0.000227 0.001790 0.000326 -0.000083 -0.000016 -0.000046 24 H -0.000049 0.000561 0.004860 -0.000043 -0.000013 0.000004 25 H 0.518694 0.000106 -0.000719 0.001934 0.000007 0.000798 26 H 0.000106 0.569655 -0.000159 -0.000416 0.000018 -0.000220 27 H -0.000719 -0.000159 0.588836 0.005823 0.000378 0.000176 28 H 0.001934 -0.000416 0.005823 0.535640 0.005850 -0.000102 29 H 0.000007 0.000018 0.000378 0.005850 0.544286 0.000569 30 H 0.000798 -0.000220 0.000176 -0.000102 0.000569 0.556038 31 H 0.000005 0.000000 -0.000155 0.000127 -0.000553 0.000002 32 H -0.000477 -0.000122 0.000018 0.000556 0.000065 0.002113 33 H -0.000003 0.000000 -0.000000 0.000022 0.000018 0.000014 34 H -0.000001 0.000000 0.000000 -0.000006 0.000024 -0.000001 35 H -0.007076 0.004263 -0.000010 -0.000096 0.000001 -0.001554 36 H 0.000016 0.004359 -0.000721 -0.001267 0.000013 0.000000 37 H -0.000000 0.000000 -0.001873 -0.001446 -0.008696 -0.000000 38 H 0.000019 0.000006 -0.000053 0.000115 0.001454 -0.000079 39 H 0.000008 0.001374 0.000036 -0.000009 -0.000000 -0.000001 31 32 33 34 35 36 1 C -0.039685 -0.046500 -0.025302 -0.024076 0.000221 -0.000003 2 C -0.000144 -0.000108 0.000015 0.000004 -0.000607 0.000191 3 C -0.000003 -0.000005 -0.000000 -0.000000 -0.000076 -0.018885 4 C -0.002859 -0.031218 0.000145 -0.000159 -0.003306 -0.000788 5 C -0.000198 -0.005550 -0.000073 0.000016 -0.043234 -0.003906 6 C 0.000088 0.002373 -0.000004 -0.000002 0.013029 0.016519 7 C -0.000023 -0.000717 0.000002 0.000001 -0.000484 -0.073866 8 C -0.000839 -0.001093 -0.000015 -0.000004 -0.000444 0.017811 9 C 0.006959 0.006695 0.000215 -0.000052 0.000074 -0.001301 10 C -0.020543 0.002506 -0.000052 -0.000389 0.000037 -0.000014 11 C 0.001374 0.000792 -0.000239 0.000067 0.005575 -0.000163 12 N 0.372147 0.002613 0.003999 -0.005552 0.000000 -0.000002 13 N 0.004516 0.387228 -0.005436 0.003439 0.002282 0.000001 14 N -0.008153 -0.006319 0.403467 0.402419 0.000001 -0.000000 15 O -0.000000 -0.000180 0.000000 0.000000 0.000016 -0.000096 16 O 0.000042 0.000066 0.000000 0.000000 0.000021 -0.000560 17 O -0.000002 -0.000012 0.000000 0.000000 0.000003 -0.000001 18 O -0.000000 0.024399 -0.000094 -0.000000 0.334889 -0.000021 19 O 0.000001 0.000024 -0.000000 0.000000 0.000018 0.344322 20 O 0.012577 0.000005 0.000009 -0.000070 -0.000000 -0.000006 21 O 0.000091 -0.000336 -0.000048 -0.000024 0.000014 0.000000 22 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000015 0.034295 23 H 0.000000 0.000001 -0.000000 -0.000000 -0.000008 0.001729 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000745 25 H 0.000005 -0.000477 -0.000003 -0.000001 -0.007076 0.000016 26 H 0.000000 -0.000122 0.000000 0.000000 0.004263 0.004359 27 H -0.000155 0.000018 -0.000000 0.000000 -0.000010 -0.000721 28 H 0.000127 0.000556 0.000022 -0.000006 -0.000096 -0.001267 29 H -0.000553 0.000065 0.000018 0.000024 0.000001 0.000013 30 H 0.000002 0.002113 0.000014 -0.000001 -0.001554 0.000000 31 H 0.534646 -0.000270 0.000132 0.002883 0.000000 0.000000 32 H -0.000270 0.520160 0.002687 -0.000004 -0.001528 -0.000001 33 H 0.000132 0.002687 0.465902 -0.028111 0.000002 0.000000 34 H 0.002883 -0.000004 -0.028111 0.469125 0.000000 0.000000 35 H 0.000000 -0.001528 0.000002 0.000000 0.511396 0.000016 36 H 0.000000 -0.000001 0.000000 0.000000 0.000016 0.489427 37 H 0.001298 -0.000005 -0.000000 0.000001 0.000000 0.000001 38 H -0.000030 -0.000062 0.000004 0.000001 0.000001 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.002546 37 38 39 1 C -0.000458 -0.001512 0.000000 2 C -0.000025 0.025858 -0.000629 3 C -0.000008 0.000085 -0.049485 4 C -0.001914 0.028947 -0.000073 5 C 0.000107 -0.001218 0.000706 6 C 0.000003 0.000596 0.007630 7 C 0.000157 -0.000189 0.007253 8 C 0.004037 -0.005832 0.000769 9 C 0.024735 0.013779 0.000130 10 C -0.067870 -0.004731 0.000002 11 C 0.000024 -0.142764 0.000105 12 N 0.009539 0.000793 0.000000 13 N -0.000046 -0.000819 0.000000 14 N 0.000021 0.000014 0.000000 15 O 0.000000 0.003536 0.000380 16 O 0.000005 0.001515 0.000049 17 O 0.000001 0.054212 0.000003 18 O -0.000000 0.000003 -0.000011 19 O 0.000003 0.000001 0.000244 20 O 0.338211 0.000006 0.000000 21 O 0.000049 0.339567 -0.000000 22 O 0.000000 -0.000000 0.328745 23 H 0.000000 -0.000091 -0.011206 24 H 0.000001 -0.000001 0.007789 25 H -0.000000 0.000019 0.000008 26 H 0.000000 0.000006 0.001374 27 H -0.001873 -0.000053 0.000036 28 H -0.001446 0.000115 -0.000009 29 H -0.008696 0.001454 -0.000000 30 H -0.000000 -0.000079 -0.000001 31 H 0.001298 -0.000030 -0.000000 32 H -0.000005 -0.000062 0.000000 33 H -0.000000 0.000004 -0.000000 34 H 0.000001 0.000001 -0.000000 35 H 0.000000 0.000001 -0.000004 36 H 0.000001 0.000000 -0.002546 37 H 0.491540 -0.000003 -0.000000 38 H -0.000003 0.490028 -0.000000 39 H -0.000000 -0.000000 0.503422 Mulliken charges: 1 1 C 0.350426 2 C 0.154908 3 C -0.017199 4 C 0.521065 5 C -0.085523 6 C 0.215861 7 C 0.100375 8 C 0.197582 9 C -0.068632 10 C 0.027568 11 C -0.033036 12 N -0.081455 13 N -0.184645 14 N -0.196460 15 O -0.389992 16 O -0.397174 17 O -0.618955 18 O -0.365962 19 O -0.392325 20 O -0.347305 21 O -0.428908 22 O -0.393168 23 H 0.098869 24 H 0.090884 25 H 0.110864 26 H 0.106000 27 H 0.106332 28 H 0.085633 29 H 0.114158 30 H 0.080680 31 H 0.136567 32 H 0.142205 33 H 0.182744 34 H 0.180470 35 H 0.186580 36 H 0.196190 37 H 0.212610 38 H 0.196846 39 H 0.205321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350426 2 C 0.154908 3 C 0.172555 4 C 0.521065 5 C 0.025341 6 C 0.321861 7 C 0.100375 8 C 0.303914 9 C 0.017001 10 C 0.141726 11 C 0.047644 12 N 0.055111 13 N -0.042440 14 N 0.166754 15 O -0.389992 16 O -0.397174 17 O -0.618955 18 O -0.179382 19 O -0.196135 20 O -0.134695 21 O -0.232062 22 O -0.187847 Electronic spatial extent (au): = 5182.7223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.5489 Y= 5.5032 Z= -11.0871 Tot= 19.1018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.7278 YY= -139.9942 ZZ= -130.0571 XY= -2.8372 XZ= -5.9956 YZ= 31.4715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.5319 YY= -24.7345 ZZ= -14.7974 XY= -2.8372 XZ= -5.9956 YZ= 31.4715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -257.3816 YYY= 34.9444 ZZZ= -80.0204 XYY= -38.8428 XXY= 1.9868 XXZ= -69.4885 XZZ= -40.7355 YZZ= 26.2273 YYZ= -14.8412 XYZ= 0.9101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2417.1784 YYYY= -1561.0335 ZZZZ= -1219.9745 XXXY= -220.6891 XXXZ= 180.5327 YYYX= 24.8357 YYYZ= 179.1897 ZZZX= -128.1200 ZZZY= 186.5741 XXYY= -823.6900 XXZZ= -702.8361 YYZZ= -427.0297 XXYZ= 161.4819 YYXZ= -72.7400 ZZXY= 19.3074 N-N= 2.251392509308D+03 E-N=-7.309055823375D+03 KE= 1.190350922557D+03 AllDun F.D. properties on file 20721 Mask= 2 NFrqRd= 1 NDeriv= 1 ND12= 1 LenFil= 12: Frequencies= 0.077357 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.372132D+00 0.319845D+01 0.328760D+01 2 0.629806D+01 -0.369715D+02 0.164095D+02 3 0.692386D+01 0.698589D+01 0.383828D+02 1\1\GINC-CX1-108-11-3\SP\RwB97XD\def2TZVPP\C11H17N3O8\RZEPA\12-Nov-201 9\0\\# polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2 tzvpp\\TETXHB\\0,1\C,0,-3.100359,-0.092249,0.666189\C,0,0.801224,1.239 832,-1.369684\C,0,3.321055,-0.956878,-0.234678\C,0,-0.74105,0.47835,0. 486325\C,0,0.341917,0.824072,1.511573\C,0,1.707154,0.706442,0.808795\C ,0,1.945651,-0.76277,0.400608\C,0,0.835306,-1.08864,-0.604927\C,0,-0.5 29465,-0.978871,0.07958\C,0,-1.660173,-1.499636,-0.786924\C,0,-0.57038 9,1.445711,-0.682966\N,0,-2.935269,-1.094388,-0.190008\N,0,-2.059705,0 .607602,1.093119\N,0,-4.324164,0.194528,1.115382\O,0,1.804338,1.524331 ,-0.333084\O,0,0.932564,-0.208465,-1.694481\O,0,0.947819,1.936622,-2.4 16343\O,0,0.072321,2.120341,2.008407\O,0,1.835602,-1.630099,1.513203\O ,0,-1.624781,-2.898401,-0.816357\O,0,-1.593151,1.30375,-1.640311\O,0,4 .337024,-0.892427,0.757156\H,0,3.484849,-0.229367,-1.026203\H,0,3.3675 55,-1.9603,-0.659974\H,0,0.304367,0.097163,2.325249\H,0,2.479684,1.036 107,1.509484\H,0,0.96799,-2.104334,-0.98357\H,0,-0.520822,-1.595324,0. 980543\H,0,-1.598933,-1.085257,-1.79139\H,0,-0.568651,2.464374,-0.2880 85\H,0,-3.754819,-1.56516,-0.532768\H,0,-2.210038,1.405893,1.68857\H,0 ,-4.474357,0.956089,1.749466\H,0,-5.11582,-0.363071,0.856827\H,0,0.647 126,2.292637,2.753829\H,0,2.703782,-1.641428,1.928127\H,0,-1.72448,-3. 199685,-1.718452\H,0,-1.157027,1.580744,-2.45918\H,0,4.604431,0.019352 ,0.869215\\Version=ES64L-G16RevA.03\State=1-A\HF=-1195.6084458\RMSD=1. 763e-09\Dipole=-5.7239658,-2.1651284,4.3620119\Quadrupole=29.3910119,- 18.3894915,-11.0015204,2.1093816,4.4575667,23.3983079\PG=C01 [X(C11H17 N3O8)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 1 days 18 hours 22 minutes 56.8 seconds. Elapsed time: 0 days 2 hours 39 minutes 1.0 seconds. File lengths (MBytes): RWF= 880 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 16 at Tue Nov 12 09:20:55 2019.