Entering Link 1 = C:\G09W\l1.exe PID= 3364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh4plus612g_mothurs_lucyb. chk ----------------------------------------------------- # ub3lyp/6-31g(d,p) nosymm geom=connectivity pop=full ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ----------- nh4plus opt ----------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.0527 -0.22408 0.78306 C -1.56154 -0.22381 0.78306 H -1.91455 -0.73974 1.67639 H -1.91399 0.808 0.78321 H -1.91455 -0.73948 -0.11042 C 0.44998 0.48746 -0.44883 H 0.08126 1.51357 -0.43882 H 1.54028 0.48221 -0.43993 H 0.08105 -0.0335 -1.33277 C 0.45019 -1.64669 0.78289 H 0.08158 -2.15186 1.6761 H 0.08155 -2.15165 -0.11043 H 1.54048 -1.6357 0.78287 C 0.44997 0.48715 2.01514 H 0.081 -0.034 2.89894 H 1.54027 0.48186 2.00627 H 0.0813 1.51328 2.00535 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052698 -0.224083 0.783064 2 6 0 -1.561536 -0.223806 0.783061 3 1 0 -1.914552 -0.739735 1.676392 4 1 0 -1.913993 0.807997 0.783208 5 1 0 -1.914548 -0.739480 -0.110419 6 6 0 0.449975 0.487458 -0.448831 7 1 0 0.081264 1.513568 -0.438819 8 1 0 1.540278 0.482209 -0.439930 9 1 0 0.081046 -0.033499 -1.332765 10 6 0 0.450191 -1.646686 0.782890 11 1 0 0.081580 -2.151860 1.676104 12 1 0 0.081550 -2.151651 -0.110431 13 1 0 1.540475 -1.635699 0.782873 14 6 0 0.449970 0.487152 2.015138 15 1 0 0.080995 -0.033997 2.898940 16 1 0 1.540273 0.481858 2.006265 17 1 0 0.081301 1.513279 2.005354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508838 0.000000 3 H 2.128481 1.090341 0.000000 4 H 2.128288 1.090341 1.786967 0.000000 5 H 2.128481 1.090341 1.786811 1.786968 0.000000 6 C 1.508819 2.463662 3.407868 2.684960 2.685306 7 H 2.128468 2.685191 3.678964 2.443815 3.027761 8 H 2.128881 3.408139 4.231763 3.678885 3.679256 9 H 2.128601 2.685333 3.679158 3.027480 2.444368 10 C 1.508873 2.464068 2.685687 3.408054 2.685706 11 H 2.128820 2.686028 2.445126 3.679719 3.028367 12 H 2.128820 2.686009 3.028311 3.679715 2.445125 13 H 2.128582 3.408213 3.679448 4.231430 3.679451 14 C 1.508820 2.463662 2.685324 2.684942 3.407868 15 H 2.128600 2.685308 2.444360 3.027417 3.679149 16 H 2.128880 3.408139 3.679256 3.678884 4.231762 17 H 2.128468 2.685215 3.027824 2.443821 3.678972 6 7 8 9 10 6 C 0.000000 7 H 1.090390 0.000000 8 H 1.090352 1.786736 0.000000 9 H 1.090341 1.786772 1.786748 0.000000 10 C 2.464083 3.408209 2.686219 2.686008 0.000000 11 H 3.408381 4.231815 3.680179 3.679775 1.090370 12 H 2.686103 3.679901 3.028808 2.445541 1.090371 13 H 2.685904 3.679635 2.445564 3.028680 1.090339 14 C 2.463969 2.685401 2.686290 3.408172 2.464082 15 H 3.408171 3.679075 3.680221 4.231705 2.686027 16 H 2.686313 3.028460 2.446195 3.680225 2.686191 17 H 2.685378 2.444173 3.028388 3.679071 3.408207 11 12 13 14 15 11 H 0.000000 12 H 1.786535 0.000000 13 H 1.786801 1.786802 0.000000 14 C 2.686083 3.408381 2.685922 0.000000 15 H 2.445541 3.679779 3.028741 1.090342 0.000000 16 H 3.028739 3.680169 2.445554 1.090352 1.786748 17 H 3.679898 4.231815 3.679635 1.090389 1.786773 16 17 16 H 0.000000 17 H 1.786737 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6208832 4.6203842 4.6196042 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1394964242 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.181271755 A.U. after 12 cycles Convg = 0.2385D-08 -V/T = 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64883 -10.41439 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19686 -0.92569 -0.92567 -0.92565 -0.80743 Alpha occ. eigenvalues -- -0.69912 -0.69909 -0.69905 -0.62249 -0.62247 Alpha occ. eigenvalues -- -0.58030 -0.58028 -0.58026 -0.57943 -0.57940 Alpha occ. eigenvalues -- -0.57937 Alpha virt. eigenvalues -- -0.13299 -0.06845 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02627 -0.02625 -0.02623 -0.01176 -0.01171 Alpha virt. eigenvalues -- -0.00421 -0.00420 -0.00420 0.03880 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29173 0.29176 0.29178 0.29685 Alpha virt. eigenvalues -- 0.29688 0.37159 0.44836 0.44840 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62468 0.62472 Alpha virt. eigenvalues -- 0.62483 0.67849 0.67856 0.67858 0.67969 Alpha virt. eigenvalues -- 0.72998 0.73105 0.73106 0.73107 0.73805 Alpha virt. eigenvalues -- 0.73807 0.77897 0.77899 0.77905 1.03580 Alpha virt. eigenvalues -- 1.03582 1.27509 1.27526 1.27552 1.30307 Alpha virt. eigenvalues -- 1.30308 1.30309 1.58856 1.61927 1.61930 Alpha virt. eigenvalues -- 1.61931 1.63897 1.63906 1.69300 1.69316 Alpha virt. eigenvalues -- 1.69327 1.82201 1.82212 1.82215 1.83654 Alpha virt. eigenvalues -- 1.86842 1.86853 1.86862 1.90613 1.91291 Alpha virt. eigenvalues -- 1.91292 1.91305 1.92359 1.92368 2.10464 Alpha virt. eigenvalues -- 2.10473 2.10479 2.21802 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44133 2.44135 2.44142 Alpha virt. eigenvalues -- 2.47241 2.47807 2.47834 2.47838 2.66366 Alpha virt. eigenvalues -- 2.66371 2.66378 2.71265 2.71275 2.75280 Alpha virt. eigenvalues -- 2.75281 2.75298 2.95935 3.03703 3.03704 Alpha virt. eigenvalues -- 3.03720 3.20482 3.20483 3.20487 3.23290 Alpha virt. eigenvalues -- 3.23300 3.23301 3.32442 3.32449 3.96414 Alpha virt. eigenvalues -- 4.31168 4.33178 4.33185 4.33188 Beta occ. eigenvalues -- -14.64883 -10.41439 -10.41438 -10.41438 -10.41436 Beta occ. eigenvalues -- -1.19686 -0.92569 -0.92567 -0.92565 -0.80743 Beta occ. eigenvalues -- -0.69912 -0.69909 -0.69905 -0.62249 -0.62247 Beta occ. eigenvalues -- -0.58030 -0.58028 -0.58026 -0.57943 -0.57940 Beta occ. eigenvalues -- -0.57937 Beta virt. eigenvalues -- -0.13299 -0.06845 -0.06669 -0.06664 -0.06661 Beta virt. eigenvalues -- -0.02627 -0.02625 -0.02623 -0.01176 -0.01171 Beta virt. eigenvalues -- -0.00421 -0.00420 -0.00420 0.03880 0.03884 Beta virt. eigenvalues -- 0.03884 0.29173 0.29176 0.29178 0.29685 Beta virt. eigenvalues -- 0.29688 0.37159 0.44836 0.44840 0.44844 Beta virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62468 0.62472 Beta virt. eigenvalues -- 0.62483 0.67849 0.67856 0.67858 0.67969 Beta virt. eigenvalues -- 0.72998 0.73105 0.73106 0.73107 0.73805 Beta virt. eigenvalues -- 0.73807 0.77897 0.77899 0.77905 1.03580 Beta virt. eigenvalues -- 1.03582 1.27509 1.27526 1.27552 1.30307 Beta virt. eigenvalues -- 1.30308 1.30309 1.58856 1.61927 1.61930 Beta virt. eigenvalues -- 1.61931 1.63897 1.63906 1.69300 1.69316 Beta virt. eigenvalues -- 1.69327 1.82201 1.82212 1.82215 1.83654 Beta virt. eigenvalues -- 1.86842 1.86853 1.86862 1.90613 1.91291 Beta virt. eigenvalues -- 1.91292 1.91305 1.92359 1.92368 2.10464 Beta virt. eigenvalues -- 2.10473 2.10479 2.21802 2.21819 2.21819 Beta virt. eigenvalues -- 2.40721 2.40721 2.44133 2.44135 2.44142 Beta virt. eigenvalues -- 2.47241 2.47807 2.47834 2.47838 2.66366 Beta virt. eigenvalues -- 2.66371 2.66378 2.71265 2.71275 2.75280 Beta virt. eigenvalues -- 2.75281 2.75298 2.95935 3.03703 3.03704 Beta virt. eigenvalues -- 3.03720 3.20482 3.20483 3.20487 3.23290 Beta virt. eigenvalues -- 3.23300 3.23301 3.32442 3.32449 3.96414 Beta virt. eigenvalues -- 4.31168 4.33178 4.33185 4.33188 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64883 -10.41439 -10.41438 -10.41438 -10.41436 1 1 N 1S 0.99272 -0.00001 -0.00001 0.00000 -0.00006 2 2S 0.03465 0.00007 0.00005 0.00000 0.00049 3 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 4 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S 0.00363 0.00015 0.00012 0.00000 0.00106 7 3PX 0.00000 0.00030 -0.00061 0.00000 0.00002 8 3PY 0.00000 -0.00060 -0.00029 0.00000 0.00012 9 3PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 10 4XX -0.00835 0.00012 -0.00034 0.00000 -0.00023 11 4YY -0.00835 -0.00033 0.00002 0.00000 -0.00020 12 4ZZ -0.00835 0.00011 0.00023 0.00000 -0.00029 13 4XY 0.00000 0.00018 0.00009 0.00000 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 16 2 C 1S 0.00000 -0.30921 0.82390 -0.00210 0.45999 17 2S -0.00003 -0.01577 0.04163 -0.00011 0.02251 18 2PX 0.00027 -0.00030 0.00075 0.00000 0.00034 19 2PY 0.00000 0.00014 0.00007 0.00000 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00015 0.00000 21 3S -0.00017 0.00584 -0.01404 0.00003 -0.00493 22 3PX -0.00007 0.00077 -0.00144 0.00000 0.00036 23 3PY 0.00000 -0.00140 -0.00068 0.00000 0.00027 24 3PZ 0.00000 0.00000 0.00000 -0.00158 0.00000 25 4XX 0.00027 0.00277 -0.00742 0.00002 -0.00423 26 4YY 0.00001 0.00272 -0.00723 0.00002 -0.00426 27 4ZZ 0.00001 0.00264 -0.00726 0.00002 -0.00424 28 4XY 0.00000 -0.00011 -0.00005 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 31 3 H 1S -0.00002 -0.00010 -0.00003 0.00014 -0.00014 32 2S -0.00004 -0.00120 0.00195 0.00071 0.00105 33 3PX -0.00005 -0.00003 0.00002 0.00002 -0.00003 34 3PY -0.00001 0.00010 -0.00005 0.00004 -0.00004 35 3PZ 0.00001 -0.00002 0.00016 0.00003 0.00004 36 4 H 1S -0.00002 0.00011 0.00007 0.00000 -0.00018 37 2S -0.00004 -0.00011 0.00248 -0.00001 0.00084 38 3PX -0.00005 0.00001 0.00004 0.00000 -0.00004 39 3PY 0.00002 -0.00007 0.00016 0.00000 0.00005 40 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 41 5 H 1S -0.00002 -0.00010 -0.00003 -0.00014 -0.00014 42 2S -0.00004 -0.00120 0.00194 -0.00072 0.00105 43 3PX -0.00005 -0.00003 0.00002 -0.00002 -0.00003 44 3PY -0.00001 0.00010 -0.00005 -0.00004 -0.00004 45 3PZ -0.00001 0.00002 -0.00016 0.00003 -0.00004 46 6 C 1S 0.00000 -0.16282 -0.37702 0.70282 0.56869 47 2S -0.00003 -0.00836 -0.01917 0.03559 0.02801 48 2PX -0.00009 -0.00003 0.00023 -0.00017 -0.00015 49 2PY -0.00013 0.00019 0.00020 -0.00025 -0.00023 50 2PZ 0.00022 -0.00010 -0.00023 0.00058 0.00035 51 3S -0.00017 0.00328 0.00691 -0.01226 -0.00683 52 3PX 0.00002 0.00068 -0.00144 0.00002 -0.00005 53 3PY 0.00003 -0.00143 -0.00071 0.00003 0.00013 54 3PZ -0.00005 0.00005 0.00005 -0.00162 0.00024 55 4XX 0.00004 0.00134 0.00337 -0.00615 -0.00520 56 4YY 0.00007 0.00151 0.00330 -0.00616 -0.00522 57 4ZZ 0.00018 0.00139 0.00326 -0.00633 -0.00519 58 4XY 0.00005 -0.00002 0.00005 -0.00002 0.00000 59 4XZ -0.00008 0.00002 -0.00009 0.00003 0.00000 60 4YZ -0.00011 -0.00008 -0.00006 0.00004 0.00001 61 7 H 1S -0.00002 0.00013 -0.00004 0.00006 -0.00017 62 2S -0.00004 0.00032 -0.00106 0.00207 0.00116 63 3PX 0.00001 0.00000 0.00012 -0.00004 -0.00003 64 3PY 0.00004 -0.00004 -0.00003 0.00012 0.00007 65 3PZ -0.00004 -0.00001 0.00000 0.00009 -0.00001 66 8 H 1S -0.00002 -0.00012 0.00010 0.00006 -0.00015 67 2S -0.00004 -0.00092 -0.00037 0.00206 0.00126 68 3PX 0.00003 -0.00003 -0.00008 0.00012 0.00008 69 3PY 0.00002 0.00009 0.00005 0.00001 -0.00001 70 3PZ -0.00004 0.00001 0.00000 0.00009 -0.00001 71 9 H 1S -0.00002 -0.00009 -0.00014 -0.00008 -0.00013 72 2S -0.00004 -0.00077 -0.00159 0.00136 0.00137 73 3PX 0.00001 -0.00005 0.00009 -0.00007 -0.00002 74 3PY 0.00001 0.00009 0.00004 -0.00010 -0.00004 75 3PZ -0.00005 0.00000 0.00002 -0.00007 -0.00006 76 10 C 1S 0.00000 0.91509 0.14345 -0.00084 0.35785 77 2S -0.00003 0.04622 0.00718 -0.00004 0.01734 78 2PX -0.00009 -0.00029 0.00010 0.00000 -0.00009 79 2PY 0.00025 0.00078 0.00017 0.00000 0.00023 80 2PZ 0.00000 0.00000 0.00000 0.00015 0.00000 81 3S -0.00017 -0.01551 -0.00217 0.00001 -0.00315 82 3PX 0.00002 0.00070 -0.00142 0.00000 -0.00005 83 3PY -0.00006 -0.00141 -0.00065 0.00000 0.00057 84 3PZ 0.00000 0.00000 0.00000 -0.00158 0.00000 85 4XX 0.00004 -0.00809 -0.00118 0.00001 -0.00336 86 4YY 0.00024 -0.00821 -0.00136 0.00001 -0.00331 87 4ZZ 0.00001 -0.00805 -0.00132 0.00001 -0.00335 88 4XY -0.00009 0.00008 -0.00008 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 91 11 H 1S -0.00002 0.00001 -0.00009 0.00014 -0.00014 92 2S -0.00004 0.00240 -0.00006 0.00071 0.00075 93 3PX 0.00001 -0.00010 0.00007 0.00003 -0.00001 94 3PY -0.00005 -0.00001 0.00001 0.00004 -0.00004 95 3PZ 0.00001 0.00015 0.00007 0.00003 0.00002 96 12 H 1S -0.00002 0.00001 -0.00009 -0.00014 -0.00014 97 2S -0.00004 0.00240 -0.00006 -0.00071 0.00075 98 3PX 0.00001 -0.00010 0.00007 -0.00003 -0.00001 99 3PY -0.00005 -0.00001 0.00001 -0.00004 -0.00004 100 3PZ -0.00001 -0.00015 -0.00007 0.00003 -0.00002 101 13 H 1S -0.00002 -0.00002 0.00015 0.00000 -0.00017 102 2S -0.00004 0.00225 0.00116 0.00000 0.00064 103 3PX 0.00003 0.00016 0.00002 0.00000 0.00004 104 3PY -0.00004 0.00008 0.00003 0.00000 -0.00003 105 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 106 14 C 1S 0.00000 -0.16328 -0.38032 -0.70158 0.56789 107 2S -0.00003 -0.00838 -0.01934 -0.03552 0.02797 108 2PX -0.00009 -0.00003 0.00023 0.00017 -0.00015 109 2PY -0.00013 0.00019 0.00020 0.00024 -0.00023 110 2PZ -0.00022 0.00010 0.00023 0.00058 -0.00035 111 3S -0.00017 0.00329 0.00697 0.01223 -0.00681 112 3PX 0.00002 0.00068 -0.00144 -0.00001 -0.00005 113 3PY 0.00003 -0.00143 -0.00071 -0.00002 0.00013 114 3PZ 0.00005 -0.00005 -0.00006 -0.00162 -0.00025 115 4XX 0.00004 0.00135 0.00340 0.00614 -0.00520 116 4YY 0.00007 0.00152 0.00333 0.00615 -0.00521 117 4ZZ 0.00018 0.00139 0.00329 0.00632 -0.00518 118 4XY 0.00005 -0.00002 0.00005 0.00002 0.00000 119 4XZ 0.00008 -0.00002 0.00009 0.00003 0.00000 120 4YZ 0.00011 0.00008 0.00006 0.00004 -0.00001 121 15 H 1S -0.00002 -0.00009 -0.00014 0.00008 -0.00013 122 2S -0.00004 -0.00077 -0.00160 -0.00135 0.00137 123 3PX 0.00001 -0.00005 0.00009 0.00007 -0.00002 124 3PY 0.00001 0.00009 0.00004 0.00010 -0.00004 125 3PZ 0.00005 0.00000 -0.00002 -0.00007 0.00006 126 16 H 1S -0.00002 -0.00012 0.00010 -0.00006 -0.00015 127 2S -0.00004 -0.00092 -0.00038 -0.00206 0.00126 128 3PX 0.00003 -0.00003 -0.00008 -0.00012 0.00008 129 3PY 0.00002 0.00009 0.00005 -0.00001 -0.00001 130 3PZ 0.00004 -0.00001 0.00000 0.00009 0.00001 131 17 H 1S -0.00002 0.00013 -0.00004 -0.00006 -0.00017 132 2S -0.00004 0.00032 -0.00107 -0.00206 0.00116 133 3PX 0.00001 0.00000 0.00012 0.00003 -0.00003 134 3PY 0.00004 -0.00004 -0.00003 -0.00012 0.00007 135 3PZ 0.00004 0.00001 0.00000 0.00009 0.00001 6 7 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-0.00825 -0.03657 0.00022 0.03306 105 3PZ 0.00000 0.00000 0.00005 0.05252 -0.00030 106 14 C 1S -0.09712 0.20442 0.25421 -0.36360 0.03929 107 2S 0.66362 -1.34296 -1.24994 1.78711 -0.19175 108 2PX -0.01309 0.01182 -0.01387 -0.02192 -0.05500 109 2PY -0.01841 0.01716 -0.03591 -0.03035 0.03223 110 2PZ -0.03192 0.02942 0.03713 0.01122 0.00536 111 3S -0.80126 -1.16471 -1.32320 1.89238 -0.20472 112 3PX 0.12090 0.03311 0.15578 0.00754 0.31604 113 3PY 0.17128 0.04473 0.31049 0.00756 -0.16078 114 3PZ 0.29666 0.07906 -0.01061 -0.33970 0.00039 115 4XX -0.48603 0.91605 1.02356 -1.53370 0.06947 116 4YY -0.44817 0.92151 0.99503 -1.50720 0.24241 117 4ZZ -0.29814 0.94079 1.06019 -1.36204 0.16262 118 4XY 0.06119 0.00791 0.00100 0.04088 -0.03633 119 4XZ 0.10608 0.01394 -0.06153 0.03027 -0.03088 120 4YZ 0.15006 0.01969 -0.09368 0.04328 0.00085 121 15 H 1S 0.15510 -0.09944 -0.10608 0.15863 -0.01634 122 2S 0.02945 0.18037 0.31032 -0.17354 0.04670 123 3PX 0.04707 -0.04173 -0.07756 0.09023 -0.05529 124 3PY 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-0.00111 -0.00560 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00582 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03119 0.01221 0.02437 0.06385 122 2S -0.00100 0.01455 0.00649 0.01295 0.03348 123 3PX -0.00003 0.00038 0.00053 0.00022 0.00038 124 3PY -0.00007 0.00075 0.00022 0.00013 0.00075 125 3PZ -0.00016 0.00195 0.00055 0.00109 0.00096 126 16 H 1S -0.00191 0.03119 0.10038 0.00001 0.00004 127 2S -0.00100 0.01455 0.05289 0.00001 0.00002 128 3PX -0.00026 0.00307 0.00294 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00105 0.00000 130 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00085 131 17 H 1S -0.00191 0.03118 0.01219 0.08819 0.00004 132 2S -0.00100 0.01455 0.00648 0.04643 0.00003 133 3PX -0.00003 0.00038 0.00053 0.00059 0.00000 134 3PY -0.00023 0.00270 0.00076 0.00210 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00085 111 112 113 114 115 111 3S 0.29861 112 3PX 0.00000 0.08614 113 3PY 0.00000 0.00000 0.07866 114 3PZ 0.00000 0.00000 0.00000 0.04889 115 4XX -0.00311 0.00000 0.00000 0.00000 0.00156 116 4YY -0.00369 0.00000 0.00000 0.00000 -0.00010 117 4ZZ -0.00598 0.00000 0.00000 0.00000 -0.00014 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.00866 0.01727 0.03625 -0.00110 122 2S 0.02315 0.00712 0.01421 0.03035 -0.00153 123 3PX 0.00023 0.00043 0.00006 0.00006 -0.00001 124 3PY 0.00046 0.00006 0.00021 0.00011 -0.00002 125 3PZ 0.00105 0.00012 0.00025 -0.00009 -0.00006 126 16 H 1S 0.04381 0.06209 0.00003 0.00007 0.00507 127 2S 0.02315 0.05160 0.00002 0.00006 0.00430 128 3PX 0.00174 0.00018 0.00000 0.00000 0.00007 129 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 131 17 H 1S 0.04379 0.00864 0.05346 0.00008 -0.00110 132 2S 0.02314 0.00711 0.04452 0.00006 -0.00153 133 3PX 0.00023 0.00043 0.00012 0.00000 -0.00001 134 3PY 0.00151 0.00018 0.00006 0.00000 -0.00008 135 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 116 117 118 119 120 116 4YY 0.00130 117 4ZZ -0.00003 0.00168 118 4XY 0.00000 0.00000 0.00060 119 4XZ 0.00000 0.00000 0.00000 0.00075 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 121 15 H 1S -0.00080 0.00092 0.00046 0.00110 0.00220 122 2S -0.00080 0.00153 0.00008 0.00020 0.00040 123 3PX -0.00003 -0.00003 0.00000 -0.00002 0.00002 124 3PY 0.00000 -0.00007 0.00000 0.00002 -0.00001 125 3PZ -0.00005 0.00001 0.00003 0.00002 0.00004 126 16 H 1S -0.00116 -0.00114 0.00000 0.00001 0.00000 127 2S -0.00222 -0.00220 0.00000 0.00000 0.00000 128 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 131 17 H 1S 0.00345 -0.00114 0.00156 0.00000 0.00001 132 2S 0.00334 -0.00220 0.00028 0.00000 0.00000 133 3PX -0.00003 -0.00001 -0.00002 0.00000 0.00000 134 3PY 0.00004 -0.00004 0.00005 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09197 0.10136 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00018 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 126 16 H 1S -0.00040 -0.00527 0.00008 0.00000 0.00000 127 2S -0.00527 -0.01262 0.00025 -0.00002 -0.00006 128 3PX 0.00003 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00008 0.00000 132 2S -0.00527 -0.01262 0.00000 0.00023 -0.00006 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21391 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00050 129 3PY 0.00000 0.00000 0.00000 0.00012 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 131 17 H 1S -0.00040 -0.00527 0.00003 0.00005 0.00000 132 2S -0.00527 -0.01262 -0.00002 0.00019 0.00000 133 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 134 3PY 0.00001 -0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09198 0.10139 133 3PX 0.00000 0.00000 0.00016 134 3PY 0.00000 0.00000 0.00000 0.00047 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99176 0.99588 0.99588 0.00000 2 2S 0.77962 0.38981 0.38981 0.00000 3 2PX 0.82499 0.41249 0.41249 0.00000 4 2PY 0.82491 0.41246 0.41246 0.00000 5 2PZ 0.82495 0.41247 0.41247 0.00000 6 3S 0.88614 0.44307 0.44307 0.00000 7 3PX 0.41394 0.20697 0.20697 0.00000 8 3PY 0.41404 0.20702 0.20702 0.00000 9 3PZ 0.41392 0.20696 0.20696 0.00000 10 4XX -0.00209 -0.00105 -0.00105 0.00000 11 4YY -0.00283 -0.00141 -0.00141 0.00000 12 4ZZ -0.00283 -0.00142 -0.00142 0.00000 13 4XY 0.00947 0.00473 0.00473 0.00000 14 4XZ 0.00947 0.00473 0.00473 0.00000 15 4YZ 0.01096 0.00548 0.00548 0.00000 16 2 C 1S 1.99207 0.99604 0.99604 0.00000 17 2S 0.69480 0.34740 0.34740 0.00000 18 2PX 0.55900 0.27950 0.27950 0.00000 19 2PY 0.76596 0.38298 0.38298 0.00000 20 2PZ 0.76598 0.38299 0.38299 0.00000 21 3S 0.60783 0.30392 0.30392 0.00000 22 3PX 0.10866 0.05433 0.05433 0.00000 23 3PY 0.35083 0.17542 0.17542 0.00000 24 3PZ 0.35087 0.17544 0.17544 0.00000 25 4XX -0.00084 -0.00042 -0.00042 0.00000 26 4YY -0.00846 -0.00423 -0.00423 0.00000 27 4ZZ -0.00847 -0.00424 -0.00424 0.00000 28 4XY 0.00551 0.00275 0.00275 0.00000 29 4XZ 0.00551 0.00276 0.00276 0.00000 30 4YZ 0.00639 0.00320 0.00320 0.00000 31 3 H 1S 0.52572 0.26286 0.26286 0.00000 32 2S 0.28081 0.14041 0.14041 0.00000 33 3PX 0.00234 0.00117 0.00117 0.00000 34 3PY 0.00352 0.00176 0.00176 0.00000 35 3PZ 0.00600 0.00300 0.00300 0.00000 36 4 H 1S 0.52573 0.26286 0.26286 0.00000 37 2S 0.28084 0.14042 0.14042 0.00000 38 3PX 0.00233 0.00117 0.00117 0.00000 39 3PY 0.00724 0.00362 0.00362 0.00000 40 3PZ 0.00229 0.00114 0.00114 0.00000 41 5 H 1S 0.52572 0.26286 0.26286 0.00000 42 2S 0.28081 0.14041 0.14041 0.00000 43 3PX 0.00234 0.00117 0.00117 0.00000 44 3PY 0.00352 0.00176 0.00176 0.00000 45 3PZ 0.00600 0.00300 0.00300 0.00000 46 6 C 1S 1.99207 0.99604 0.99604 0.00000 47 2S 0.69478 0.34739 0.34739 0.00000 48 2PX 0.74304 0.37152 0.37152 0.00000 49 2PY 0.71990 0.35995 0.35995 0.00000 50 2PZ 0.62803 0.31401 0.31401 0.00000 51 3S 0.60779 0.30390 0.30390 0.00000 52 3PX 0.32406 0.16203 0.16203 0.00000 53 3PY 0.29701 0.14851 0.14851 0.00000 54 3PZ 0.18943 0.09471 0.09471 0.00000 55 4XX -0.00680 -0.00340 -0.00340 0.00000 56 4YY -0.00799 -0.00399 -0.00399 0.00000 57 4ZZ -0.00550 -0.00275 -0.00275 0.00000 58 4XY 0.00437 0.00218 0.00218 0.00000 59 4XZ 0.00580 0.00290 0.00290 0.00000 60 4YZ 0.00976 0.00488 0.00488 0.00000 61 7 H 1S 0.52571 0.26285 0.26285 0.00000 62 2S 0.28086 0.14043 0.14043 0.00000 63 3PX 0.00268 0.00134 0.00134 0.00000 64 3PY 0.00753 0.00376 0.00376 0.00000 65 3PZ 0.00166 0.00083 0.00083 0.00000 66 8 H 1S 0.52569 0.26285 0.26285 0.00000 67 2S 0.28079 0.14040 0.14040 0.00000 68 3PX 0.00812 0.00406 0.00406 0.00000 69 3PY 0.00208 0.00104 0.00104 0.00000 70 3PZ 0.00166 0.00083 0.00083 0.00000 71 9 H 1S 0.52571 0.26286 0.26286 0.00000 72 2S 0.28081 0.14041 0.14041 0.00000 73 3PX 0.00268 0.00134 0.00134 0.00000 74 3PY 0.00306 0.00153 0.00153 0.00000 75 3PZ 0.00612 0.00306 0.00306 0.00000 76 10 C 1S 1.99207 0.99604 0.99604 0.00000 77 2S 0.69477 0.34738 0.34738 0.00000 78 2PX 0.74296 0.37148 0.37148 0.00000 79 2PY 0.58204 0.29102 0.29102 0.00000 80 2PZ 0.76594 0.38297 0.38297 0.00000 81 3S 0.60785 0.30393 0.30393 0.00000 82 3PX 0.32405 0.16202 0.16202 0.00000 83 3PY 0.13562 0.06781 0.06781 0.00000 84 3PZ 0.35098 0.17549 0.17549 0.00000 85 4XX -0.00681 -0.00340 -0.00340 0.00000 86 4YY -0.00351 -0.00175 -0.00175 0.00000 87 4ZZ -0.00849 -0.00424 -0.00424 0.00000 88 4XY 0.00652 0.00326 0.00326 0.00000 89 4XZ 0.00365 0.00182 0.00182 0.00000 90 4YZ 0.00826 0.00413 0.00413 0.00000 91 11 H 1S 0.52569 0.26284 0.26284 0.00000 92 2S 0.28079 0.14040 0.14040 0.00000 93 3PX 0.00267 0.00134 0.00134 0.00000 94 3PY 0.00319 0.00159 0.00159 0.00000 95 3PZ 0.00600 0.00300 0.00300 0.00000 96 12 H 1S 0.52569 0.26284 0.26284 0.00000 97 2S 0.28079 0.14040 0.14040 0.00000 98 3PX 0.00267 0.00134 0.00134 0.00000 99 3PY 0.00319 0.00159 0.00159 0.00000 100 3PZ 0.00600 0.00300 0.00300 0.00000 101 13 H 1S 0.52571 0.26285 0.26285 0.00000 102 2S 0.28079 0.14040 0.14040 0.00000 103 3PX 0.00812 0.00406 0.00406 0.00000 104 3PY 0.00144 0.00072 0.00072 0.00000 105 3PZ 0.00229 0.00114 0.00114 0.00000 106 14 C 1S 1.99207 0.99604 0.99604 0.00000 107 2S 0.69478 0.34739 0.34739 0.00000 108 2PX 0.74304 0.37152 0.37152 0.00000 109 2PY 0.71994 0.35997 0.35997 0.00000 110 2PZ 0.62799 0.31399 0.31399 0.00000 111 3S 0.60779 0.30390 0.30390 0.00000 112 3PX 0.32406 0.16203 0.16203 0.00000 113 3PY 0.29706 0.14853 0.14853 0.00000 114 3PZ 0.18938 0.09469 0.09469 0.00000 115 4XX -0.00680 -0.00340 -0.00340 0.00000 116 4YY -0.00799 -0.00399 -0.00399 0.00000 117 4ZZ -0.00550 -0.00275 -0.00275 0.00000 118 4XY 0.00437 0.00218 0.00218 0.00000 119 4XZ 0.00580 0.00290 0.00290 0.00000 120 4YZ 0.00976 0.00488 0.00488 0.00000 121 15 H 1S 0.52571 0.26286 0.26286 0.00000 122 2S 0.28081 0.14041 0.14041 0.00000 123 3PX 0.00268 0.00134 0.00134 0.00000 124 3PY 0.00306 0.00153 0.00153 0.00000 125 3PZ 0.00612 0.00306 0.00306 0.00000 126 16 H 1S 0.52569 0.26285 0.26285 0.00000 127 2S 0.28079 0.14040 0.14040 0.00000 128 3PX 0.00812 0.00406 0.00406 0.00000 129 3PY 0.00208 0.00104 0.00104 0.00000 130 3PZ 0.00166 0.00083 0.00083 0.00000 131 17 H 1S 0.52571 0.26285 0.26285 0.00000 132 2S 0.28086 0.14043 0.14043 0.00000 133 3PX 0.00268 0.00134 0.00134 0.00000 134 3PY 0.00753 0.00376 0.00376 0.00000 135 3PZ 0.00166 0.00083 0.00083 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.779630 0.240738 -0.028876 -0.028889 -0.028876 0.240801 2 C 0.240738 4.929056 0.390109 0.390111 0.390109 -0.046041 3 H -0.028876 0.390109 0.499930 -0.023014 -0.023027 0.003873 4 H -0.028889 0.390111 -0.023014 0.499963 -0.023014 -0.003004 5 H -0.028876 0.390109 -0.023027 -0.023014 0.499930 -0.003001 6 C 0.240801 -0.046041 0.003873 -0.003004 -0.003001 4.929079 7 H -0.028870 -0.003008 0.000011 0.003167 -0.000390 0.390097 8 H -0.028843 0.003871 -0.000193 0.000011 0.000011 0.390098 9 H -0.028862 -0.003004 0.000011 -0.000391 0.003164 0.390104 10 C 0.240802 -0.045978 -0.002997 0.003872 -0.002997 -0.045986 11 H -0.028847 -0.002999 0.003159 0.000011 -0.000390 0.003868 12 H -0.028848 -0.002999 -0.000390 0.000011 0.003159 -0.002999 13 H -0.028866 0.003870 0.000011 -0.000193 0.000011 -0.002995 14 C 0.240801 -0.046041 -0.003001 -0.003004 0.003873 -0.046018 15 H -0.028862 -0.003003 0.003164 -0.000391 0.000011 0.003870 16 H -0.028843 0.003871 0.000011 0.000011 -0.000193 -0.002992 17 H -0.028870 -0.003008 -0.000390 0.003167 0.000011 -0.003004 7 8 9 10 11 12 1 N -0.028870 -0.028843 -0.028862 0.240802 -0.028847 -0.028848 2 C -0.003008 0.003871 -0.003004 -0.045978 -0.002999 -0.002999 3 H 0.000011 -0.000193 0.000011 -0.002997 0.003159 -0.000390 4 H 0.003167 0.000011 -0.000391 0.003872 0.000011 0.000011 5 H -0.000390 0.000011 0.003164 -0.002997 -0.000390 0.003159 6 C 0.390097 0.390098 0.390104 -0.045986 0.003868 -0.002999 7 H 0.499992 -0.023029 -0.023028 0.003871 -0.000193 0.000011 8 H -0.023029 0.499882 -0.023028 -0.002996 0.000011 -0.000389 9 H -0.023028 -0.023028 0.499938 -0.002995 0.000010 0.003157 10 C 0.003871 -0.002996 -0.002995 4.929124 0.390093 0.390093 11 H -0.000193 0.000011 0.000010 0.390093 0.499899 -0.023046 12 H 0.000011 -0.000389 0.003157 0.390093 -0.023046 0.499899 13 H 0.000011 0.003158 -0.000390 0.390103 -0.023019 -0.023019 14 C -0.003004 -0.002992 0.003870 -0.045986 -0.002999 0.003868 15 H 0.000011 0.000010 -0.000193 -0.002995 0.003157 0.000010 16 H -0.000390 0.003153 0.000010 -0.002996 -0.000389 0.000011 17 H 0.003166 -0.000390 0.000011 0.003871 0.000011 -0.000193 13 14 15 16 17 1 N -0.028866 0.240801 -0.028862 -0.028843 -0.028870 2 C 0.003870 -0.046041 -0.003003 0.003871 -0.003008 3 H 0.000011 -0.003001 0.003164 0.000011 -0.000390 4 H -0.000193 -0.003004 -0.000391 0.000011 0.003167 5 H 0.000011 0.003873 0.000011 -0.000193 0.000011 6 C -0.002995 -0.046018 0.003870 -0.002992 -0.003004 7 H 0.000011 -0.003004 0.000011 -0.000390 0.003166 8 H 0.003158 -0.002992 0.000010 0.003153 -0.000390 9 H -0.000390 0.003870 -0.000193 0.000010 0.000011 10 C 0.390103 -0.045986 -0.002995 -0.002996 0.003871 11 H -0.023019 -0.002999 0.003157 -0.000389 0.000011 12 H -0.023019 0.003868 0.000010 0.000011 -0.000193 13 H 0.499894 -0.002996 -0.000390 0.003158 0.000011 14 C -0.002996 4.929079 0.390104 0.390098 0.390097 15 H -0.000390 0.390104 0.499938 -0.023028 -0.023028 16 H 0.003158 0.390098 -0.023028 0.499882 -0.023029 17 H 0.000011 0.390097 -0.023028 -0.023029 0.499992 Mulliken atomic charges: 1 1 N -0.396419 2 C -0.195652 3 H 0.181612 4 H 0.181578 5 H 0.181612 6 C -0.195749 7 H 0.181577 8 H 0.181655 9 H 0.181616 10 C -0.195901 11 H 0.181665 12 H 0.181665 13 H 0.181643 14 C -0.195749 15 H 0.181616 16 H 0.181655 17 H 0.181577 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396419 2 C 0.349149 6 C 0.349099 10 C 0.349071 14 C 0.349099 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 N 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 546.8338 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2535 Y= -1.0761 Z= 3.7612 Tot= 3.9203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8316 YY= -25.5989 ZZ= -22.8975 XY= 0.0571 XZ= -0.1985 YZ= -0.8427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0556 YY= -0.8229 ZZ= 1.8785 XY= 0.0571 XZ= -0.1985 YZ= -0.8427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9758 YYY= 16.5011 ZZZ= -58.4030 XYY= 1.9172 XXY= 5.7852 XXZ= -20.2278 XZZ= 1.7751 YZZ= 5.9275 YYZ= -20.0459 XYZ= 0.0447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.4472 YYYY= -178.5191 ZZZZ= -264.7401 XXXY= -0.6475 XXXZ= 2.3303 YYYX= -5.7489 YYYZ= 12.9216 ZZZX= 4.4151 ZZZY= 14.9583 XXYY= -61.7681 XXZZ= -76.3022 YYZZ= -74.5167 XXYZ= 4.5302 YYXZ= 1.4996 ZZXY= 4.0776 N-N= 2.131394964242D+02 E-N=-1.367606708064D+03 KE= 3.180193548826D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648832 21.960493 2 O -10.414388 15.884803 3 O -10.414382 15.884837 4 O -10.414380 15.884880 5 O -10.414364 15.881072 6 O -1.196860 1.779886 7 O -0.925689 1.425333 8 O -0.925674 1.425400 9 O -0.925649 1.425443 10 O -0.807427 1.476918 11 O -0.699124 1.210112 12 O -0.699086 1.210277 13 O -0.699050 1.210286 14 O -0.622487 1.005135 15 O -0.622473 1.005094 16 O -0.580296 1.123535 17 O -0.580276 1.123518 18 O -0.580263 1.123558 19 O -0.579429 1.321968 20 O -0.579401 1.321853 21 O -0.579372 1.322051 22 V -0.132990 1.095679 23 V -0.068452 1.895136 24 V -0.066685 1.234001 25 V -0.066642 1.234281 26 V -0.066611 1.234998 27 V -0.026268 1.422550 28 V -0.026251 1.422240 29 V -0.026226 1.422395 30 V -0.011759 0.925827 31 V -0.011713 0.925820 32 V -0.004213 1.253402 33 V -0.004201 1.253475 34 V -0.004200 1.253813 35 V 0.038804 1.082767 36 V 0.038838 1.082743 37 V 0.038843 1.082724 38 V 0.291726 1.861816 39 V 0.291757 1.861957 40 V 0.291778 1.862100 41 V 0.296855 1.612352 42 V 0.296878 1.612435 43 V 0.371589 2.564815 44 V 0.448360 1.798885 45 V 0.448398 1.798939 46 V 0.448437 1.799112 47 V 0.548233 2.691022 48 V 0.548273 2.691012 49 V 0.548317 2.691069 50 V 0.624684 2.185599 51 V 0.624718 2.185953 52 V 0.624831 2.187327 53 V 0.678488 2.037601 54 V 0.678564 2.037488 55 V 0.678584 2.036198 56 V 0.679693 2.467295 57 V 0.729980 2.007683 58 V 0.731049 2.541685 59 V 0.731063 2.542647 60 V 0.731065 2.542457 61 V 0.738052 2.409031 62 V 0.738075 2.409127 63 V 0.778969 2.514736 64 V 0.778989 2.514664 65 V 0.779051 2.514418 66 V 1.035805 2.367234 67 V 1.035821 2.367307 68 V 1.275089 2.476014 69 V 1.275260 2.476215 70 V 1.275522 2.476490 71 V 1.303069 2.560200 72 V 1.303077 2.560209 73 V 1.303087 2.560199 74 V 1.588563 3.270207 75 V 1.619270 3.117346 76 V 1.619297 3.117439 77 V 1.619310 3.118105 78 V 1.638971 2.948576 79 V 1.639056 2.948670 80 V 1.692998 3.374066 81 V 1.693158 3.373771 82 V 1.693273 3.372938 83 V 1.822015 2.892843 84 V 1.822119 2.892841 85 V 1.822154 2.892703 86 V 1.836536 2.834163 87 V 1.868416 3.235173 88 V 1.868531 3.235434 89 V 1.868617 3.235657 90 V 1.906134 3.700522 91 V 1.912909 3.201831 92 V 1.912921 3.201728 93 V 1.913049 3.201879 94 V 1.923588 3.138709 95 V 1.923684 3.138801 96 V 2.104643 3.465629 97 V 2.104732 3.465719 98 V 2.104787 3.465711 99 V 2.218021 3.347173 100 V 2.218188 3.347438 101 V 2.218192 3.347455 102 V 2.407206 3.679427 103 V 2.407210 3.679448 104 V 2.441331 3.627819 105 V 2.441355 3.627722 106 V 2.441419 3.626849 107 V 2.472406 3.568892 108 V 2.478072 3.769832 109 V 2.478339 3.768945 110 V 2.478379 3.768601 111 V 2.663658 3.787978 112 V 2.663707 3.788017 113 V 2.663780 3.788108 114 V 2.712646 4.021186 115 V 2.712747 4.021322 116 V 2.752803 4.202806 117 V 2.752807 4.202775 118 V 2.752982 4.203164 119 V 2.959353 4.908463 120 V 3.037032 4.950658 121 V 3.037044 4.950725 122 V 3.037196 4.950880 123 V 3.204820 5.055644 124 V 3.204825 5.055611 125 V 3.204874 5.055562 126 V 3.232896 5.098366 127 V 3.233001 5.098404 128 V 3.233011 5.098369 129 V 3.324424 5.146401 130 V 3.324490 5.146347 131 V 3.964138 10.544241 132 V 4.311679 10.094930 133 V 4.331777 10.115590 134 V 4.331848 10.115679 135 V 4.331883 10.115781 Orbital energies and kinetic energies (beta): 1 2 1 O -14.648832 21.960493 2 O -10.414388 15.884803 3 O -10.414382 15.884837 4 O -10.414380 15.884880 5 O -10.414364 15.881072 6 O -1.196860 1.779886 7 O -0.925689 1.425333 8 O -0.925674 1.425400 9 O -0.925649 1.425443 10 O -0.807427 1.476918 11 O -0.699124 1.210112 12 O -0.699086 1.210277 13 O -0.699050 1.210286 14 O -0.622487 1.005135 15 O -0.622473 1.005094 16 O -0.580296 1.123535 17 O -0.580276 1.123518 18 O -0.580263 1.123558 19 O -0.579429 1.321968 20 O -0.579401 1.321853 21 O -0.579372 1.322051 22 V -0.132990 1.095679 23 V -0.068452 1.895136 24 V -0.066685 1.234001 25 V -0.066642 1.234281 26 V -0.066611 1.234998 27 V -0.026268 1.422550 28 V -0.026251 1.422240 29 V -0.026226 1.422395 30 V -0.011759 0.925827 31 V -0.011713 0.925820 32 V -0.004213 1.253402 33 V -0.004201 1.253475 34 V -0.004200 1.253813 35 V 0.038804 1.082767 36 V 0.038838 1.082743 37 V 0.038843 1.082724 38 V 0.291726 1.861816 39 V 0.291757 1.861957 40 V 0.291778 1.862100 41 V 0.296855 1.612352 42 V 0.296878 1.612435 43 V 0.371589 2.564815 44 V 0.448360 1.798885 45 V 0.448398 1.798939 46 V 0.448437 1.799112 47 V 0.548233 2.691022 48 V 0.548273 2.691012 49 V 0.548317 2.691069 50 V 0.624684 2.185599 51 V 0.624718 2.185953 52 V 0.624831 2.187327 53 V 0.678488 2.037601 54 V 0.678564 2.037488 55 V 0.678584 2.036198 56 V 0.679693 2.467295 57 V 0.729980 2.007683 58 V 0.731049 2.541685 59 V 0.731063 2.542647 60 V 0.731065 2.542457 61 V 0.738052 2.409031 62 V 0.738075 2.409127 63 V 0.778969 2.514736 64 V 0.778989 2.514664 65 V 0.779051 2.514418 66 V 1.035805 2.367234 67 V 1.035821 2.367307 68 V 1.275089 2.476014 69 V 1.275260 2.476215 70 V 1.275522 2.476490 71 V 1.303069 2.560200 72 V 1.303077 2.560209 73 V 1.303087 2.560199 74 V 1.588563 3.270207 75 V 1.619270 3.117346 76 V 1.619297 3.117439 77 V 1.619310 3.118105 78 V 1.638971 2.948576 79 V 1.639056 2.948670 80 V 1.692998 3.374066 81 V 1.693158 3.373771 82 V 1.693273 3.372938 83 V 1.822015 2.892843 84 V 1.822119 2.892841 85 V 1.822154 2.892703 86 V 1.836536 2.834163 87 V 1.868416 3.235173 88 V 1.868531 3.235434 89 V 1.868617 3.235657 90 V 1.906134 3.700522 91 V 1.912909 3.201831 92 V 1.912921 3.201728 93 V 1.913049 3.201879 94 V 1.923588 3.138709 95 V 1.923684 3.138801 96 V 2.104643 3.465629 97 V 2.104732 3.465719 98 V 2.104787 3.465711 99 V 2.218021 3.347173 100 V 2.218188 3.347438 101 V 2.218192 3.347455 102 V 2.407206 3.679427 103 V 2.407210 3.679448 104 V 2.441331 3.627819 105 V 2.441355 3.627722 106 V 2.441419 3.626849 107 V 2.472406 3.568892 108 V 2.478072 3.769832 109 V 2.478339 3.768945 110 V 2.478379 3.768601 111 V 2.663658 3.787978 112 V 2.663707 3.788017 113 V 2.663780 3.788108 114 V 2.712646 4.021186 115 V 2.712747 4.021322 116 V 2.752803 4.202806 117 V 2.752807 4.202775 118 V 2.752982 4.203164 119 V 2.959353 4.908463 120 V 3.037032 4.950658 121 V 3.037044 4.950725 122 V 3.037196 4.950880 123 V 3.204820 5.055644 124 V 3.204825 5.055611 125 V 3.204874 5.055562 126 V 3.232896 5.098366 127 V 3.233001 5.098404 128 V 3.233011 5.098369 129 V 3.324424 5.146401 130 V 3.324490 5.146347 131 V 3.964138 10.544241 132 V 4.311679 10.094930 133 V 4.331777 10.115590 134 V 4.331848 10.115679 135 V 4.331883 10.115781 Total kinetic energy from orbitals= 2.120129032551D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 H(1) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP86|SP|UB3LYP|6-31G(d,p)|C4H12N1(1+)|LEB09|25-Jan-2013 |0||# ub3lyp/6-31g(d,p) nosymm geom=connectivity pop=full||nh4plus opt ||1,1|N,0,-0.052698,-0.224083,0.783064|C,0,-1.561536,-0.223806,0.78306 1|H,0,-1.914552,-0.739735,1.676392|H,0,-1.913993,0.807997,0.783208|H,0 ,-1.914548,-0.73948,-0.110419|C,0,0.449975,0.487458,-0.448831|H,0,0.08 1264,1.513568,-0.438819|H,0,1.540278,0.482209,-0.43993|H,0,0.081046,-0 .033499,-1.332765|C,0,0.450191,-1.646686,0.78289|H,0,0.08158,-2.15186, 1.676104|H,0,0.08155,-2.151651,-0.110431|H,0,1.540475,-1.635699,0.7828 73|C,0,0.44997,0.487152,2.015138|H,0,0.080995,-0.033997,2.89894|H,0,1. 540273,0.481858,2.006265|H,0,0.081301,1.513279,2.005354||Version=EM64W -G09RevC.01|HF=-214.1812718|S2=0.|S2-1=0.|S2A=0.|RMSD=2.385e-009|Dipol e=0.0001072,-0.0001344,0.|Quadrupole=-0.7848267,-0.6118193,1.396646,0. 0424808,-0.14757,-0.6265197|PG=C01 [X(C4H12N1)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 00:01:12 2013.