Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608905/Gau-4905.inp" -scrdir="/scratch/webmo-5066/608905/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4906. Copyright (c) 1988-2017, 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 B.01, 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-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------- N-butyl-N-methylbutan-1-amine ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 N 1 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 15 B20 14 A19 13 D18 0 H 14 B21 13 A20 12 D19 0 H 14 B22 13 A21 12 D20 0 H 13 B23 14 A22 15 D21 0 H 13 B24 14 A23 15 D22 0 C 12 B25 1 A24 2 D23 0 H 26 B26 12 A25 1 D24 0 H 26 B27 12 A26 1 D25 0 H 26 B28 12 A27 1 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.52 B12 1.52 B13 1.54 B14 1.54 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.52 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 109.47122 A27 109.47122 A28 109.47122 A29 109.47122 D1 -60. D2 -60. D3 180. D4 60. D5 -180. D6 60. D7 -120. D8 120. D9 -60. D10 -180. D11 -180. D12 -60. D13 -60. D14 -60. D15 -180. D16 60. D17 180. D18 60. D19 180. D20 60. D21 -180. D22 60. D23 -60. D24 180. D25 -60. D26 60. D27 180. D28 60. 29 tetrahedral angles replaced. 29 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.177889 -1.257405 1.540000 5 1 0 1.664058 -2.147386 1.903333 6 1 0 3.205551 -1.257405 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 1 0 1.451926 0.000000 3.143333 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 -0.889981 1.903333 11 1 0 -0.513831 0.889981 1.903333 12 7 0 0.716535 1.241075 -0.506667 13 6 0 0.716535 1.241075 -2.026667 14 6 0 1.442498 2.498480 -2.540000 15 6 0 0.716535 3.755884 -2.026667 16 6 0 -0.735391 3.755884 -2.540000 17 1 0 -0.735391 3.755884 -3.630000 18 1 0 -1.249222 4.645866 -2.176667 19 1 0 -1.249222 2.865903 -2.176667 20 1 0 1.230366 4.645866 -2.390000 21 1 0 0.716535 3.755884 -0.936667 22 1 0 1.442498 2.498480 -3.630000 23 1 0 2.470160 2.498480 -2.176667 24 1 0 1.230366 0.351094 -2.390000 25 1 0 -0.311127 1.241075 -2.390000 26 6 0 0.000000 2.482150 0.000000 27 1 0 0.513831 3.372131 -0.363333 28 1 0 -1.027662 2.482150 -0.363333 29 1 0 0.000000 2.482150 1.090000 30 1 0 -1.027662 0.000000 -0.363333 31 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.317082 2.740870 2.163046 1.090000 0.000000 6 H 3.934374 3.462461 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 H 3.462461 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 3.059760 10 H 2.163046 1.090000 2.163046 2.740870 2.514809 11 H 2.163046 1.090000 2.163046 3.462461 3.737486 12 N 1.520000 2.498506 2.938480 3.544968 4.264688 13 C 2.482150 3.843800 4.327524 4.593372 5.274881 14 C 3.843800 4.996959 5.228881 5.594092 6.432446 15 C 4.327524 5.228881 5.594092 6.323744 7.154810 16 C 4.593372 5.594092 6.323744 7.089899 7.768473 17 H 5.274881 6.432446 7.154810 7.768473 8.439415 18 H 5.280388 6.079328 6.839091 7.772213 8.442859 19 H 3.809440 4.856703 5.779490 6.523831 7.089899 20 H 5.367492 6.208282 6.432446 7.154810 8.047923 21 H 3.936678 4.555652 4.856703 5.779490 6.619063 22 H 4.636820 5.920481 6.208282 6.432446 7.228481 23 H 4.133034 5.114460 5.017180 5.292041 6.235404 24 H 2.710935 4.133034 4.462686 4.350858 4.986301 25 H 2.710935 4.133034 4.938809 5.280388 5.815130 26 C 2.482150 2.921073 3.533459 4.593372 5.274881 27 H 3.430350 3.906145 4.253418 5.274881 6.076666 28 H 2.710935 3.292390 4.260246 5.280388 5.815130 29 H 2.710935 2.522611 3.032683 4.350858 4.986301 30 H 1.090000 2.163046 3.462461 3.934374 4.122426 31 H 1.090000 2.163046 2.740870 2.554754 2.835819 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.488748 3.059760 0.000000 9 H 2.488748 2.488748 1.779963 0.000000 10 H 3.737486 3.080996 2.488748 3.059760 0.000000 11 H 4.294772 3.737486 2.488748 2.488748 1.779963 12 N 4.271499 3.048470 3.924738 2.551307 3.444314 13 C 5.280388 3.809440 5.367492 3.936678 4.636820 14 C 6.079328 4.856703 6.208282 4.555652 5.920481 15 C 6.839091 5.779490 6.432446 4.856703 6.208282 16 C 7.772213 6.523831 7.154810 5.779490 6.432446 17 H 8.442859 7.089899 8.047923 6.619063 7.228481 18 H 8.446301 7.313895 7.561922 6.276453 6.916126 19 H 7.313895 5.970438 6.619063 5.402913 5.594092 20 H 7.561922 6.619063 7.228481 5.594092 7.219455 21 H 6.276453 5.402913 5.594092 4.083299 5.582425 22 H 6.916126 5.594092 7.219455 5.582425 6.776922 23 H 5.594092 4.592545 5.965031 4.218151 6.085414 24 H 4.992127 3.398627 5.548886 4.180622 4.797416 25 H 6.086225 4.528046 5.938552 4.685495 4.797416 26 C 5.280388 4.350858 4.260246 3.042252 3.906145 27 H 5.815130 4.986301 4.954594 3.533459 4.935531 28 H 6.086225 4.992127 4.960457 3.963803 4.095493 29 H 4.992127 4.374593 3.533459 2.599846 3.506679 30 H 4.963762 3.538097 4.294772 3.737486 2.488748 31 H 3.538097 1.888280 3.737486 3.080996 2.488748 11 12 13 14 15 11 H 0.000000 12 N 2.728583 0.000000 13 C 4.133034 1.520000 0.000000 14 C 5.114460 2.498506 1.540000 0.000000 15 C 5.017180 2.938480 2.514809 1.540000 0.000000 16 C 5.292041 3.544968 2.948875 2.514809 1.540000 17 H 6.235404 4.264688 3.317082 2.740870 2.163046 18 H 5.594092 4.271499 3.934374 3.462461 2.163046 19 H 4.592545 3.048470 2.554754 2.740870 2.163046 20 H 5.965031 3.924738 3.462461 2.163046 1.090000 21 H 4.218151 2.551307 2.740870 2.163046 1.090000 22 H 6.085414 3.444314 2.163046 1.090000 2.163046 23 H 5.304514 2.728583 2.163046 1.090000 2.163046 24 H 4.665333 2.145468 1.090000 2.163046 3.462461 25 H 4.312432 2.145468 1.090000 2.163046 2.740870 26 C 2.534107 1.520000 2.482150 2.921073 2.498640 27 H 3.514959 2.145468 2.710935 2.522611 1.719021 28 H 2.817233 2.145468 2.710935 3.292390 2.726041 29 H 1.860251 2.145468 3.430350 3.906145 3.442301 30 H 2.488748 2.145468 2.710935 4.133034 4.462686 31 H 3.059760 2.145468 2.710935 4.133034 4.938809 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.163046 2.488748 2.488748 3.059760 0.000000 21 H 2.163046 3.059760 2.488748 2.488748 1.779963 22 H 2.740870 2.514809 3.737486 3.080996 2.488748 23 H 3.462461 3.737486 4.294772 3.737486 2.488748 24 H 3.934374 4.122426 4.963762 3.538097 4.294772 25 H 2.554754 2.835819 3.538097 1.888280 3.737486 26 C 2.935098 3.916644 3.313623 2.538838 3.450734 27 H 2.538838 3.518371 2.831772 2.579302 2.498640 28 H 2.538838 3.518371 2.831772 1.866690 3.726625 29 H 3.916644 4.943845 4.112582 3.518371 4.278536 30 H 4.350858 4.986301 4.992127 3.398627 5.548886 31 H 5.280388 5.815130 6.086225 4.528046 5.938552 21 22 23 24 25 21 H 0.000000 22 H 3.059760 0.000000 23 H 2.488748 1.779963 0.000000 24 H 3.737486 2.488748 2.488748 0.000000 25 H 3.080996 2.488748 3.059760 1.779963 0.000000 26 C 1.735848 3.906145 3.292390 3.430350 2.710935 27 H 0.719073 3.506679 2.806896 3.707758 3.054396 28 H 2.234577 4.095493 3.939949 3.707758 2.482150 29 H 2.498640 4.935531 4.095493 4.262112 3.707758 30 H 4.180622 4.797416 4.665333 3.054396 2.482150 31 H 4.685495 4.797416 4.312432 2.482150 3.054396 26 27 28 29 30 26 C 0.000000 27 H 1.090000 0.000000 28 H 1.090000 1.779963 0.000000 29 H 1.090000 1.779963 1.779963 0.000000 30 H 2.710935 3.707758 2.482150 3.054396 0.000000 31 H 3.430350 4.262112 3.707758 3.707758 1.779963 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.158211 -0.195034 1.064907 2 6 0 -2.233988 -1.063590 0.386737 3 6 0 -2.855927 -0.286103 -0.788127 4 6 0 -3.499365 1.010484 -0.262341 5 1 0 -4.276009 0.763142 0.461362 6 1 0 -3.939569 1.560784 -1.093901 7 1 0 -2.737939 1.625241 0.217662 8 1 0 -3.617354 -0.900860 -1.268130 9 1 0 -2.079284 -0.038760 -1.511830 10 1 0 -3.010632 -1.310933 1.110440 11 1 0 -1.778568 -1.981304 0.014591 12 7 0 -0.075185 0.149884 0.055706 13 6 0 0.986621 1.007160 0.725068 14 6 0 2.083898 1.356617 -0.297411 15 6 0 2.727336 0.060030 -0.823197 16 6 0 3.349275 -0.717457 0.351667 17 1 0 4.110702 -0.102700 0.831670 18 1 0 3.804696 -1.635171 -0.020479 19 1 0 2.572631 -0.964800 1.075370 20 1 0 3.503980 0.307373 -1.546900 21 1 0 1.965909 -0.554727 -1.303200 22 1 0 2.845325 1.971374 0.182592 23 1 0 1.643694 1.906916 -1.128971 24 1 0 0.531201 1.924874 1.097215 25 1 0 1.426825 0.456861 1.556628 26 6 0 0.559897 -1.129864 -0.463251 27 1 0 1.336541 -0.882521 -1.186954 28 1 0 1.000101 -1.680163 0.368309 29 1 0 -0.201530 -1.744621 -0.943254 30 1 0 -0.718007 -0.745334 1.896466 31 1 0 -1.613631 0.722680 1.437053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6890593 0.6113630 0.5765771 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.4864827055 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 1.76D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.189914223 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 31 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.06D-13 3.33D-08 XBig12= 2.00D+01 5.79D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.06D-13 3.33D-08 XBig12= 1.50D-02 2.22D-02. 3 vectors produced by pass 2 Test12= 2.06D-13 3.33D-08 XBig12= 1.72D-05 9.63D-04. 3 vectors produced by pass 3 Test12= 2.06D-13 3.33D-08 XBig12= 4.99D-08 3.91D-05. 3 vectors produced by pass 4 Test12= 2.06D-13 3.33D-08 XBig12= 6.59D-11 1.62D-06. 3 vectors produced by pass 5 Test12= 2.06D-13 3.33D-08 XBig12= 1.05D-13 6.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 133.8339 Anisotropy = 60.4897 XX= 152.6350 YX= 10.0216 ZX= -24.9941 XY= 12.7936 YY= 110.8463 ZY= -10.7098 XZ= -23.4038 YZ= -8.8835 ZZ= 138.0205 Eigenvalues: 107.2095 120.1319 174.1604 2 C Isotropic = 161.8171 Anisotropy = 16.3137 XX= 166.6656 YX= -4.4566 ZX= 3.9348 XY= 0.4070 YY= 154.5211 ZY= -6.1302 XZ= 5.0733 YZ= -9.6641 ZZ= 164.2646 Eigenvalues: 150.1020 162.6564 172.6929 3 C Isotropic = 170.3783 Anisotropy = 9.2217 XX= 170.5976 YX= -5.1102 ZX= 5.6702 XY= -3.1754 YY= 172.1331 ZY= 0.4908 XZ= 5.4417 YZ= 3.0945 ZZ= 168.4042 Eigenvalues: 162.1653 172.4435 176.5261 4 C Isotropic = 176.2170 Anisotropy = 17.2287 XX= 174.6795 YX= -7.7566 ZX= -8.4998 XY= -9.7792 YY= 178.9978 ZY= -2.1314 XZ= -6.5262 YZ= 1.7153 ZZ= 174.9736 Eigenvalues: 164.1303 176.8178 187.7028 5 H Isotropic = 31.8577 Anisotropy = 9.3286 XX= 35.5128 YX= -1.2854 ZX= -4.1341 XY= -1.5008 YY= 29.3198 ZY= 0.7052 XZ= -4.0891 YZ= -0.2976 ZZ= 30.7405 Eigenvalues: 28.1123 29.3841 38.0767 6 H Isotropic = 31.3139 Anisotropy = 10.1459 XX= 30.4168 YX= -3.9370 ZX= 2.6192 XY= -4.1651 YY= 32.2842 ZY= -3.7898 XZ= 2.4511 YZ= -2.8891 ZZ= 31.2407 Eigenvalues: 27.1886 28.6753 38.0779 7 H Isotropic = 30.7675 Anisotropy = 5.1339 XX= 32.0785 YX= -0.4716 ZX= 2.8645 XY= 0.1203 YY= 33.0946 ZY= 2.1780 XZ= 3.3279 YZ= 1.6384 ZZ= 27.1293 Eigenvalues: 25.2276 32.8847 34.1901 8 H Isotropic = 31.2522 Anisotropy = 9.6328 XX= 31.9977 YX= 1.6800 ZX= 4.5012 XY= 2.0024 YY= 31.3680 ZY= 3.0372 XZ= 4.6892 YZ= 3.0021 ZZ= 30.3907 Eigenvalues: 26.2109 29.8715 37.6740 9 H Isotropic = 30.2001 Anisotropy = 5.7091 XX= 32.4337 YX= -0.9029 ZX= -1.2019 XY= -0.5162 YY= 25.5523 ZY= -0.7659 XZ= -1.7419 YZ= -1.2394 ZZ= 32.6144 Eigenvalues: 25.2937 31.3005 34.0062 10 H Isotropic = 31.4730 Anisotropy = 8.8280 XX= 33.1522 YX= 2.8281 ZX= -1.9367 XY= 2.9918 YY= 29.9720 ZY= -3.4478 XZ= -2.8737 YZ= -3.2623 ZZ= 31.2947 Eigenvalues: 27.0870 29.9736 37.3583 11 H Isotropic = 30.3378 Anisotropy = 5.4999 XX= 31.6145 YX= -0.9112 ZX= -0.0865 XY= -1.0063 YY= 33.5190 ZY= 1.0295 XZ= -0.4666 YZ= 0.5548 ZZ= 25.8798 Eigenvalues: 25.7930 31.2159 34.0044 12 N Isotropic = 186.7938 Anisotropy = 61.8787 XX= 208.5281 YX= 19.1110 ZX= -17.3077 XY= 31.2998 YY= 193.3729 ZY= 12.0047 XZ= -13.0971 YZ= 5.1153 ZZ= 158.4806 Eigenvalues: 148.2225 184.1127 228.0463 13 C Isotropic = 139.5634 Anisotropy = 54.5209 XX= 150.6319 YX= 25.2538 ZX= 12.5900 XY= 21.5300 YY= 140.2258 ZY= 10.9029 XZ= 17.6930 YZ= 7.8775 ZZ= 127.8323 Eigenvalues: 119.3730 123.4064 175.9106 14 C Isotropic = 157.7436 Anisotropy = 15.2336 XX= 167.4967 YX= 2.8527 ZX= 1.6920 XY= 0.2217 YY= 156.0809 ZY= 1.3678 XZ= -6.0971 YZ= 3.3049 ZZ= 149.6531 Eigenvalues: 148.5438 156.7876 167.8993 15 C Isotropic = 152.6511 Anisotropy = 24.9404 XX= 163.9017 YX= 5.9542 ZX= 1.0834 XY= 13.4060 YY= 151.1414 ZY= -8.1813 XZ= 7.5794 YZ= 0.6322 ZZ= 142.9103 Eigenvalues: 138.7484 149.9270 169.2780 16 C Isotropic = 172.1773 Anisotropy = 17.7840 XX= 176.2449 YX= 4.6600 ZX= 15.0415 XY= -0.5994 YY= 171.3960 ZY= -1.8068 XZ= 6.6521 YZ= -5.1708 ZZ= 168.8910 Eigenvalues: 159.7300 172.7685 184.0333 17 H Isotropic = 31.6389 Anisotropy = 9.5147 XX= 35.3629 YX= 1.9051 ZX= 4.4438 XY= 1.6298 YY= 29.3361 ZY= 0.4754 XZ= 3.6055 YZ= 0.9556 ZZ= 30.2177 Eigenvalues: 27.9646 28.9701 37.9820 18 H Isotropic = 31.2210 Anisotropy = 9.2233 XX= 31.0926 YX= -4.2617 ZX= 0.0622 XY= -4.6712 YY= 34.1421 ZY= 0.9520 XZ= -0.1462 YZ= 0.3219 ZZ= 28.4284 Eigenvalues: 27.7286 28.5646 37.3699 19 H Isotropic = 30.0559 Anisotropy = 6.1714 XX= 33.6686 YX= -1.5220 ZX= -0.6424 XY= -0.3221 YY= 27.7251 ZY= -2.5633 XZ= -2.6144 YZ= -1.9843 ZZ= 28.7739 Eigenvalues: 25.5410 30.4565 34.1701 20 H Isotropic = 31.0083 Anisotropy = 8.5953 XX= 32.2258 YX= -0.3791 ZX= -5.1198 XY= 0.2066 YY= 28.5350 ZY= -2.2302 XZ= -3.5154 YZ= -1.2915 ZZ= 32.2642 Eigenvalues: 26.8349 29.4515 36.7386 21 H Isotropic = 20.9125 Anisotropy = 28.9486 XX= 32.6062 YX= 14.1308 ZX= -3.8756 XY= 13.7862 YY= 14.4645 ZY= 3.3375 XZ= -2.1116 YZ= 4.1892 ZZ= 15.6668 Eigenvalues: 4.8176 17.7084 40.2116 22 H Isotropic = 30.8248 Anisotropy = 9.5389 XX= 32.6248 YX= 4.4506 ZX= 0.0947 XY= 3.9339 YY= 32.9989 ZY= 1.7474 XZ= 0.2675 YZ= 1.6132 ZZ= 26.8507 Eigenvalues: 26.2376 29.0529 37.1841 23 H Isotropic = 29.9924 Anisotropy = 6.9321 XX= 28.8347 YX= -1.0600 ZX= -0.1439 XY= -1.3587 YY= 31.5460 ZY= -4.1455 XZ= 0.1946 YZ= -3.3596 ZZ= 29.5964 Eigenvalues: 26.4640 28.8993 34.6137 24 H Isotropic = 30.0306 Anisotropy = 6.7785 XX= 29.6819 YX= 1.0314 ZX= -0.9289 XY= -0.2146 YY= 32.8050 ZY= 3.3631 XZ= -1.5827 YZ= 3.5776 ZZ= 27.6047 Eigenvalues: 25.4638 30.0783 34.5496 25 H Isotropic = 29.4124 Anisotropy = 4.4992 XX= 31.7906 YX= -0.8954 ZX= 1.1200 XY= -0.6053 YY= 26.2349 ZY= 1.9461 XZ= 1.1908 YZ= -0.1956 ZZ= 30.2119 Eigenvalues: 25.8848 29.9406 32.4119 26 C Isotropic = 144.1444 Anisotropy = 52.0259 XX= 135.6291 YX= -24.4395 ZX= -11.4726 XY= -12.0595 YY= 166.7753 ZY= 12.7742 XZ= -13.8859 YZ= 4.4986 ZZ= 130.0288 Eigenvalues: 119.1785 134.4263 178.8283 27 H Isotropic = 19.0648 Anisotropy = 31.4674 XX= 32.2078 YX= 14.6415 ZX= -5.5495 XY= 12.5913 YY= 11.1877 ZY= 3.1190 XZ= -8.5186 YZ= 0.9843 ZZ= 13.7989 Eigenvalues: 2.2285 14.9228 40.0430 28 H Isotropic = 29.8327 Anisotropy = 6.7827 XX= 33.8703 YX= 0.2087 ZX= 1.2319 XY= -1.6938 YY= 30.7598 ZY= -2.2921 XZ= 1.8757 YZ= 0.4107 ZZ= 24.8678 Eigenvalues: 24.5023 30.6412 34.3544 29 H Isotropic = 30.2623 Anisotropy = 6.0594 XX= 31.7303 YX= -0.1125 ZX= -0.5577 XY= 1.4866 YY= 31.3006 ZY= 4.8737 XZ= -1.0510 YZ= 3.9788 ZZ= 27.7560 Eigenvalues: 24.6053 31.8797 34.3019 30 H Isotropic = 30.5701 Anisotropy = 5.6546 XX= 30.7080 YX= 2.3641 ZX= -0.9382 XY= 0.8522 YY= 27.3210 ZY= -2.1077 XZ= 1.7084 YZ= -2.1812 ZZ= 33.6811 Eigenvalues: 26.0771 31.2933 34.3398 31 H Isotropic = 29.1826 Anisotropy = 5.3204 XX= 31.6787 YX= -2.1877 ZX= -0.3450 XY= -1.7827 YY= 27.1835 ZY= 1.7034 XZ= 0.0689 YZ= 3.1531 ZZ= 28.6857 Eigenvalues: 25.0306 29.7877 32.7296 End of Minotr F.D. properties file 721 does not exist. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32010 -10.19895 -10.19586 -10.17570 -10.17408 Alpha occ. eigenvalues -- -10.16981 -10.16867 -10.16413 -10.16152 -10.16047 Alpha occ. eigenvalues -- -0.89436 -0.80547 -0.77286 -0.73500 -0.70395 Alpha occ. eigenvalues -- -0.67515 -0.63249 -0.59540 -0.59130 -0.54552 Alpha occ. eigenvalues -- -0.50331 -0.47967 -0.45793 -0.45197 -0.42773 Alpha occ. eigenvalues -- -0.42373 -0.41002 -0.39975 -0.39196 -0.38312 Alpha occ. eigenvalues -- -0.37726 -0.36536 -0.35572 -0.34529 -0.32432 Alpha occ. eigenvalues -- -0.32144 -0.31652 -0.30978 -0.30554 -0.24849 Alpha occ. eigenvalues -- -0.20446 Alpha virt. eigenvalues -- 0.08449 0.10696 0.11312 0.11485 0.12009 Alpha virt. eigenvalues -- 0.14187 0.14838 0.15227 0.15614 0.16162 Alpha virt. eigenvalues -- 0.16946 0.18068 0.18664 0.18951 0.19570 Alpha virt. eigenvalues -- 0.20233 0.20848 0.21358 0.21736 0.22137 Alpha virt. eigenvalues -- 0.23059 0.24137 0.24391 0.24953 0.25727 Alpha virt. eigenvalues -- 0.26539 0.27018 0.30660 0.31556 0.44251 Alpha virt. eigenvalues -- 0.48774 0.50092 0.51015 0.53123 0.54482 Alpha virt. eigenvalues -- 0.55448 0.56205 0.56480 0.58136 0.58449 Alpha virt. eigenvalues -- 0.59680 0.62660 0.63535 0.64339 0.64789 Alpha virt. eigenvalues -- 0.66587 0.68704 0.70340 0.70572 0.72562 Alpha virt. eigenvalues -- 0.74951 0.79729 0.80305 0.82179 0.84051 Alpha virt. eigenvalues -- 0.84862 0.86838 0.87431 0.88914 0.89371 Alpha virt. eigenvalues -- 0.90142 0.90745 0.91090 0.91837 0.92904 Alpha virt. eigenvalues -- 0.93483 0.95152 0.96518 0.96979 0.97643 Alpha virt. eigenvalues -- 0.99538 1.00715 1.01690 1.02336 1.03347 Alpha virt. eigenvalues -- 1.05318 1.06360 1.08291 1.13227 1.15675 Alpha virt. eigenvalues -- 1.20588 1.24242 1.28192 1.32296 1.38837 Alpha virt. eigenvalues -- 1.39045 1.45440 1.46496 1.49503 1.51477 Alpha virt. eigenvalues -- 1.58148 1.60570 1.61392 1.62302 1.65305 Alpha virt. eigenvalues -- 1.71207 1.72444 1.75615 1.81356 1.83533 Alpha virt. eigenvalues -- 1.85493 1.88160 1.90196 1.93153 1.94886 Alpha virt. eigenvalues -- 1.97023 1.98396 2.00820 2.01833 2.03200 Alpha virt. eigenvalues -- 2.04741 2.06158 2.07158 2.09676 2.13980 Alpha virt. eigenvalues -- 2.14720 2.19110 2.20581 2.24752 2.27214 Alpha virt. eigenvalues -- 2.29539 2.30836 2.32677 2.33616 2.33817 Alpha virt. eigenvalues -- 2.35430 2.40397 2.40739 2.43910 2.46974 Alpha virt. eigenvalues -- 2.49309 2.54252 2.57257 2.58523 2.60563 Alpha virt. eigenvalues -- 2.68578 2.69526 2.71463 2.78004 2.82141 Alpha virt. eigenvalues -- 2.90158 4.03649 4.17053 4.19044 4.29462 Alpha virt. eigenvalues -- 4.32862 4.40564 4.44392 4.46702 4.56291 Alpha virt. eigenvalues -- 4.61765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966962 0.375750 -0.047884 -0.008060 -0.001325 0.000331 2 C 0.375750 5.066386 0.371891 -0.051232 -0.003913 0.005335 3 C -0.047884 0.371891 4.980338 0.378590 -0.038466 -0.031169 4 C -0.008060 -0.051232 0.378590 5.074051 0.377319 0.372467 5 H -0.001325 -0.003913 -0.038466 0.377319 0.587348 -0.030102 6 H 0.000331 0.005335 -0.031169 0.372467 -0.030102 0.578290 7 H 0.000477 -0.009997 -0.035935 0.379851 -0.033789 -0.027395 8 H 0.005433 -0.038814 0.372545 -0.039612 -0.004459 -0.002613 9 H -0.011176 -0.037544 0.378404 -0.035853 0.005220 -0.002807 10 H -0.034742 0.365123 -0.037226 -0.006043 0.005903 -0.000023 11 H -0.037599 0.372143 -0.039007 0.005424 0.000008 -0.000183 12 N 0.291157 -0.051836 -0.005107 -0.003028 0.000136 -0.000078 13 C -0.038473 0.004991 0.000149 0.000007 -0.000001 0.000002 14 C 0.004296 -0.000192 -0.000001 0.000000 0.000000 0.000000 15 C -0.000450 0.000004 -0.000005 0.000000 -0.000000 0.000000 16 C 0.000042 0.000005 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000011 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000185 0.000005 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000014 -0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.001442 -0.000045 -0.000001 -0.000001 0.000000 0.000000 22 H -0.000246 0.000002 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000025 -0.000008 -0.000009 -0.000000 0.000000 -0.000000 24 H -0.002656 0.000175 -0.000039 0.000026 -0.000002 0.000001 25 H -0.008650 -0.000291 0.000028 -0.000010 0.000000 -0.000000 26 C -0.051232 -0.007740 -0.002841 0.000124 -0.000005 0.000004 27 H 0.007566 0.000530 -0.000016 0.000010 -0.000000 -0.000000 28 H -0.007988 -0.001706 0.000296 -0.000015 0.000000 -0.000000 29 H -0.007914 -0.000922 0.000960 -0.000028 0.000001 0.000004 30 H 0.347971 -0.046268 0.006908 -0.000030 -0.000040 -0.000009 31 H 0.375103 -0.033442 -0.011201 0.003860 0.000784 -0.000152 7 8 9 10 11 12 1 C 0.000477 0.005433 -0.011176 -0.034742 -0.037599 0.291157 2 C -0.009997 -0.038814 -0.037544 0.365123 0.372143 -0.051836 3 C -0.035935 0.372545 0.378404 -0.037226 -0.039007 -0.005107 4 C 0.379851 -0.039612 -0.035853 -0.006043 0.005424 -0.003028 5 H -0.033789 -0.004459 0.005220 0.005903 0.000008 0.000136 6 H -0.027395 -0.002613 -0.002807 -0.000023 -0.000183 -0.000078 7 H 0.566811 0.005469 -0.003804 -0.000157 -0.000029 0.003288 8 H 0.005469 0.620458 -0.034464 -0.003621 -0.002528 0.000410 9 H -0.003804 -0.034464 0.567217 0.005582 -0.003407 0.017277 10 H -0.000157 -0.003621 0.005582 0.607583 -0.031091 0.003783 11 H -0.000029 -0.002528 -0.003407 -0.031091 0.597793 -0.006518 12 N 0.003288 0.000410 0.017277 0.003783 -0.006518 6.911490 13 C -0.000039 -0.000003 -0.000341 -0.000132 0.000014 0.282163 14 C -0.000014 -0.000000 0.000019 0.000002 -0.000004 -0.044794 15 C -0.000000 -0.000000 -0.000009 0.000000 0.000031 0.000331 16 C 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.001881 17 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000057 18 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000002 19 H -0.000000 -0.000000 -0.000001 -0.000000 -0.000003 -0.000019 20 H -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000086 21 H 0.000001 0.000001 0.000063 0.000001 0.000062 0.015713 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.004400 23 H 0.000013 0.000000 0.000055 0.000000 -0.000000 0.002076 24 H -0.000003 -0.000001 -0.000039 -0.000003 0.000001 -0.037395 25 H 0.000036 0.000001 0.000040 0.000009 -0.000009 -0.046314 26 C -0.000092 -0.000027 -0.000188 0.000363 0.001717 0.291551 27 H -0.000003 -0.000003 -0.000330 -0.000007 -0.000253 -0.050956 28 H 0.000010 0.000007 0.000263 0.000028 0.000487 -0.045594 29 H -0.000024 -0.000205 0.000471 0.000051 0.003530 -0.033612 30 H 0.000337 -0.000106 0.000410 -0.000848 -0.003397 -0.044537 31 H 0.001793 -0.000023 -0.000197 -0.001560 0.005270 -0.040561 13 14 15 16 17 18 1 C -0.038473 0.004296 -0.000450 0.000042 -0.000011 0.000001 2 C 0.004991 -0.000192 0.000004 0.000005 -0.000000 0.000000 3 C 0.000149 -0.000001 -0.000005 -0.000000 0.000000 -0.000000 4 C 0.000007 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 7 H -0.000039 -0.000014 -0.000000 0.000000 0.000000 0.000000 8 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 H -0.000341 0.000019 -0.000009 0.000000 0.000000 0.000000 10 H -0.000132 0.000002 0.000000 0.000000 -0.000000 0.000000 11 H 0.000014 -0.000004 0.000031 -0.000005 0.000000 -0.000000 12 N 0.282163 -0.044794 0.000331 -0.001881 0.000057 -0.000002 13 C 4.982846 0.372292 -0.049517 -0.006103 -0.001566 0.000298 14 C 0.372292 5.018245 0.388960 -0.056440 -0.003688 0.005353 15 C -0.049517 0.388960 5.231780 0.371620 -0.033364 -0.032476 16 C -0.006103 -0.056440 0.371620 5.114881 0.374196 0.370642 17 H -0.001566 -0.003688 -0.033364 0.374196 0.566896 -0.027991 18 H 0.000298 0.005353 -0.032476 0.370642 -0.027991 0.576278 19 H 0.003871 -0.007931 -0.047149 0.382482 -0.030162 -0.029605 20 H 0.005685 -0.033788 0.343973 -0.034713 -0.004757 -0.002261 21 H -0.012206 -0.049474 0.458614 -0.058045 0.006081 -0.003284 22 H -0.035690 0.363974 -0.037627 -0.006384 0.005533 -0.000002 23 H -0.035260 0.368080 -0.037805 0.005608 0.000064 -0.000168 24 H 0.374107 -0.029599 0.005610 0.000321 -0.000070 -0.000008 25 H 0.341951 -0.045390 -0.012548 -0.000980 0.001859 -0.000016 26 C -0.044554 -0.001978 -0.141758 0.003507 -0.000512 0.000334 27 H 0.004655 0.005440 -0.146855 0.001561 -0.000679 0.000631 28 H -0.012621 0.001129 0.002066 -0.009137 0.000840 0.001167 29 H 0.005577 -0.000097 0.004886 0.000589 -0.000008 -0.000062 30 H -0.009823 0.000144 -0.000087 -0.000115 0.000007 0.000003 31 H -0.002188 0.000051 0.000045 -0.000002 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000185 0.000014 -0.001442 -0.000246 -0.000025 -0.002656 2 C 0.000005 -0.000000 -0.000045 0.000002 -0.000008 0.000175 3 C -0.000000 0.000000 -0.000001 0.000000 -0.000009 -0.000039 4 C 0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000026 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 6 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 7 H -0.000000 -0.000000 0.000001 0.000000 0.000013 -0.000003 8 H -0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000001 9 H -0.000001 -0.000001 0.000063 0.000000 0.000055 -0.000039 10 H -0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000003 11 H -0.000003 -0.000000 0.000062 0.000000 -0.000000 0.000001 12 N -0.000019 -0.000086 0.015713 0.004400 0.002076 -0.037395 13 C 0.003871 0.005685 -0.012206 -0.035690 -0.035260 0.374107 14 C -0.007931 -0.033788 -0.049474 0.363974 0.368080 -0.029599 15 C -0.047149 0.343973 0.458614 -0.037627 -0.037805 0.005610 16 C 0.382482 -0.034713 -0.058045 -0.006384 0.005608 0.000321 17 H -0.030162 -0.004757 0.006081 0.005533 0.000064 -0.000070 18 H -0.029605 -0.002261 -0.003284 -0.000002 -0.000168 -0.000008 19 H 0.569483 0.005635 -0.002995 -0.000412 -0.000040 -0.000001 20 H 0.005635 0.626015 -0.027364 -0.005927 -0.002863 -0.000122 21 H -0.002995 -0.027364 0.712784 0.007836 -0.005174 -0.000156 22 H -0.000412 -0.005927 0.007836 0.605568 -0.031430 -0.002254 23 H -0.000040 -0.002863 -0.005174 -0.031430 0.590008 -0.004574 24 H -0.000001 -0.000122 -0.000156 -0.002254 -0.004574 0.593186 25 H 0.001531 -0.000211 0.001448 0.001320 0.006510 -0.043908 26 C -0.000638 0.005917 -0.167760 -0.001160 0.000162 0.006117 27 H 0.001016 0.007802 -0.050867 -0.001474 0.001555 -0.000262 28 H 0.001370 -0.000139 0.013960 0.000160 0.000177 -0.000319 29 H -0.000027 -0.000165 0.002323 0.000011 -0.000069 -0.000119 30 H -0.000169 -0.000001 0.000159 0.000027 0.000030 -0.001315 31 H -0.000004 -0.000000 0.000020 0.000003 -0.000031 0.005295 25 26 27 28 29 30 1 C -0.008650 -0.051232 0.007566 -0.007988 -0.007914 0.347971 2 C -0.000291 -0.007740 0.000530 -0.001706 -0.000922 -0.046268 3 C 0.000028 -0.002841 -0.000016 0.000296 0.000960 0.006908 4 C -0.000010 0.000124 0.000010 -0.000015 -0.000028 -0.000030 5 H 0.000000 -0.000005 -0.000000 0.000000 0.000001 -0.000040 6 H -0.000000 0.000004 -0.000000 -0.000000 0.000004 -0.000009 7 H 0.000036 -0.000092 -0.000003 0.000010 -0.000024 0.000337 8 H 0.000001 -0.000027 -0.000003 0.000007 -0.000205 -0.000106 9 H 0.000040 -0.000188 -0.000330 0.000263 0.000471 0.000410 10 H 0.000009 0.000363 -0.000007 0.000028 0.000051 -0.000848 11 H -0.000009 0.001717 -0.000253 0.000487 0.003530 -0.003397 12 N -0.046314 0.291551 -0.050956 -0.045594 -0.033612 -0.044537 13 C 0.341951 -0.044554 0.004655 -0.012621 0.005577 -0.009823 14 C -0.045390 -0.001978 0.005440 0.001129 -0.000097 0.000144 15 C -0.012548 -0.141758 -0.146855 0.002066 0.004886 -0.000087 16 C -0.000980 0.003507 0.001561 -0.009137 0.000589 -0.000115 17 H 0.001859 -0.000512 -0.000679 0.000840 -0.000008 0.000007 18 H -0.000016 0.000334 0.000631 0.001167 -0.000062 0.000003 19 H 0.001531 -0.000638 0.001016 0.001370 -0.000027 -0.000169 20 H -0.000211 0.005917 0.007802 -0.000139 -0.000165 -0.000001 21 H 0.001448 -0.167760 -0.050867 0.013960 0.002323 0.000159 22 H 0.001320 -0.001160 -0.001474 0.000160 0.000011 0.000027 23 H 0.006510 0.000162 0.001555 0.000177 -0.000069 0.000030 24 H -0.043908 0.006117 -0.000262 -0.000319 -0.000119 -0.001315 25 H 0.668136 -0.010440 -0.001106 0.011834 -0.000340 0.013393 26 C -0.010440 5.285972 0.444975 0.360306 0.349106 -0.008580 27 H -0.001106 0.444975 0.688977 -0.065297 -0.009888 -0.000541 28 H 0.011834 0.360306 -0.065297 0.641419 -0.039407 0.014245 29 H -0.000340 0.349106 -0.009888 -0.039407 0.585750 -0.001058 30 H 0.013393 -0.008580 -0.000541 0.014245 -0.001058 0.667203 31 H -0.001470 0.005853 -0.000217 -0.000335 0.000105 -0.044411 31 1 C 0.375103 2 C -0.033442 3 C -0.011201 4 C 0.003860 5 H 0.000784 6 H -0.000152 7 H 0.001793 8 H -0.000023 9 H -0.000197 10 H -0.001560 11 H 0.005270 12 N -0.040561 13 C -0.002188 14 C 0.000051 15 C 0.000045 16 C -0.000002 17 H 0.000000 18 H -0.000000 19 H -0.000004 20 H -0.000000 21 H 0.000020 22 H 0.000003 23 H -0.000031 24 H 0.005295 25 H -0.001470 26 C 0.005853 27 H -0.000217 28 H -0.000335 29 H 0.000105 30 H -0.044411 31 H 0.596236 Mulliken charges: 1 1 C -0.115416 2 C -0.278389 3 C -0.241200 4 C -0.447818 5 H 0.135382 6 H 0.138098 7 H 0.153194 8 H 0.122155 9 H 0.155138 10 H 0.127025 11 H 0.137552 12 N -0.411513 13 C -0.130088 14 C -0.254597 15 C -0.268271 16 C -0.451648 17 H 0.147274 18 H 0.141167 19 H 0.153578 20 H 0.117357 21 H 0.159748 22 H 0.133772 23 H 0.143118 24 H 0.138005 25 H 0.123586 26 C -0.316500 27 H 0.164038 28 H 0.132793 29 H 0.140583 30 H 0.110498 31 H 0.141377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136459 2 C -0.013811 3 C 0.036093 4 C -0.021143 12 N -0.411513 13 C 0.131503 14 C 0.022293 15 C 0.008833 16 C -0.009629 26 C 0.120914 Electronic spatial extent (au): = 2201.1272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6776 Y= -0.3581 Z= 0.3910 Tot= 0.8604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5513 YY= -66.8957 ZZ= -66.8401 XY= 0.7061 XZ= -0.9417 YZ= 1.3714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4556 YY= 0.2000 ZZ= 0.2556 XY= 0.7061 XZ= -0.9417 YZ= 1.3714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1366 YYY= 1.5460 ZZZ= -2.3689 XYY= 2.3834 XXY= -0.6562 XXZ= 1.2588 XZZ= -0.4130 YZZ= 0.3165 YYZ= -0.5822 XYZ= 1.7768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2323.3266 YYYY= -446.8982 ZZZZ= -299.7174 XXXY= 20.4624 XXXZ= -2.6109 YYYX= 2.1281 YYYZ= 5.4634 ZZZX= -3.0055 ZZZY= -0.2302 XXYY= -462.0575 XXZZ= -431.6742 YYZZ= -121.7065 XXYZ= 4.7049 YYXZ= 0.3614 ZZXY= -1.2384 N-N= 5.984864827055D+02 E-N=-2.145757302677D+03 KE= 4.067869012271D+02 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C9H21N1\AVANAARTSEN\03-Mar-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\N-butyl-N-methylbutan-1 -amine\\0,1\C\C,1,1.54\C,2,1.54,1,109.47122063\C,3,1.54,2,109.47122063 ,1,-60.,0\H,4,1.09,3,109.47122063,2,-60.00000121,0\H,4,1.09,3,109.4712 2063,2,179.9999991,0\H,4,1.09,3,109.47122063,2,60.,0\H,3,1.09,2,109.47 122063,1,-180.,0\H,3,1.09,2,109.47122063,1,60.,0\H,2,1.09,1,109.471220 63,3,-120.,0\H,2,1.09,1,109.47122063,3,120.,0\N,1,1.52,2,109.47122063, 3,-60.,0\C,12,1.52,1,109.47122063,2,-180.,0\C,13,1.54,12,109.47122063, 1,-179.9999988,0\C,14,1.54,13,109.47122063,12,-60.,0\C,15,1.54,14,109. 47122063,13,-60.,0\H,16,1.09,15,109.47122063,14,-60.,0\H,16,1.09,15,10 9.47122063,14,-180.,0\H,16,1.09,15,109.47122063,14,60.,0\H,15,1.09,14, 109.47122063,13,179.9999991,0\H,15,1.09,14,109.47122063,13,60.,0\H,14, 1.09,13,109.47122063,12,180.,0\H,14,1.09,13,109.47122063,12,60.,0\H,13 ,1.09,14,109.47122063,15,-180.,0\H,13,1.09,14,109.47122063,15,60.00000 085,0\C,12,1.52,1,109.47122063,2,-60.,0\H,26,1.09,12,109.47122063,1,18 0.,0\H,26,1.09,12,109.47122063,1,-60.00000009,0\H,26,1.09,12,109.47122 063,1,60.,0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.09,2,109.47122063,3 ,60.,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-410.1899142\RMSD=6.921e -09\Dipole=-0.2524178,0.1428811,-0.1744916\Quadrupole=-1.134943,0.7266 957,0.4082473,0.4088905,-0.5953687,0.6155403\PG=C01 [X(C9H21N1)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 5 minutes 40.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 40.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:46:55 2019.