Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=H:\Year 2 Inorganic Lab\FG_N(CH3)4_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- N(CH3)4 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.12005 -0.8436 -0.55868 H -1.48213 -1.51171 0.22271 H -1.92418 -0.18719 -0.89115 H -0.7396 -1.42362 -1.39944 C 1.1218 -0.89675 0.46446 H 1.48509 -1.47597 -0.38439 H 1.9247 -0.27846 0.86585 H 0.74254 -1.56481 1.2377 C 0.51142 0.93128 -1.07209 H -0.30544 1.57398 -1.4003 H 1.31912 1.53533 -0.65885 H 0.87927 0.33781 -1.90905 C -0.51316 0.80906 1.1663 H -1.32201 1.45273 0.82063 H -0.87993 0.12793 1.93414 H 0.30246 1.41408 1.56225 N 0.00001 -0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120051 -0.843595 -0.558676 2 1 0 -1.482132 -1.511706 0.222708 3 1 0 -1.924181 -0.187188 -0.891151 4 1 0 -0.739596 -1.423615 -1.399438 5 6 0 1.121797 -0.896746 0.464460 6 1 0 1.485092 -1.475970 -0.384390 7 1 0 1.924700 -0.278463 0.865848 8 1 0 0.742536 -1.564810 1.237697 9 6 0 0.511422 0.931283 -1.072089 10 1 0 -0.305437 1.573980 -1.400303 11 1 0 1.319124 1.535334 -0.658852 12 1 0 0.879272 0.337805 -1.909054 13 6 0 -0.513161 0.809058 1.166301 14 1 0 -1.322011 1.452729 0.820632 15 1 0 -0.879930 0.127930 1.934141 16 1 0 0.302461 1.414076 1.562248 17 7 0 0.000010 -0.000014 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089971 0.000000 3 H 1.089970 1.786179 0.000000 4 H 1.089977 1.786191 1.786155 0.000000 5 C 2.464856 2.686460 3.408685 2.686353 0.000000 6 H 2.686456 3.028905 3.679797 2.445874 1.089968 7 H 3.408688 3.679813 4.231934 3.679860 1.089972 8 H 2.686324 2.445848 3.679839 3.028388 1.089974 9 C 2.464851 3.408658 2.686239 2.686587 2.464798 10 H 2.686373 3.679706 2.445666 3.028873 3.408640 11 H 3.408653 4.231860 3.679684 3.679969 2.686221 12 H 2.686358 3.679854 3.028381 2.446026 2.686355 13 C 2.464776 2.686116 2.686372 3.408683 2.464840 14 H 2.686333 3.028370 2.445841 3.679847 3.408678 15 H 2.686197 2.445415 3.028537 3.679638 2.686417 16 H 3.408656 3.679584 3.679830 4.232016 2.686326 17 N 1.509395 2.128746 2.128774 2.128863 1.509393 6 7 8 9 10 6 H 0.000000 7 H 1.786162 0.000000 8 H 1.786183 1.786189 0.000000 9 C 2.686230 2.686343 3.408666 0.000000 10 H 3.679710 3.679741 4.231937 1.089974 0.000000 11 H 3.028337 2.445668 3.679707 1.089966 1.786181 12 H 2.445690 3.028661 3.679767 1.089973 1.786195 13 C 3.408667 2.686287 2.686470 2.464772 2.686208 14 H 4.231924 3.679701 3.679924 2.686220 2.445542 15 H 3.679866 3.028590 2.445976 3.408615 3.679622 16 H 3.679726 2.445674 3.028657 2.686352 3.028501 17 N 2.128770 2.128773 2.128814 1.509374 2.128750 11 12 13 14 15 11 H 0.000000 12 H 1.786211 0.000000 13 C 2.686248 3.408630 0.000000 14 H 3.028414 3.679659 1.089971 0.000000 15 H 3.679706 4.231901 1.089969 1.786178 0.000000 16 H 2.445729 3.679811 1.089982 1.786168 1.786204 17 N 2.128715 2.128772 1.509378 2.128768 2.128756 16 17 16 H 0.000000 17 N 2.128797 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 1.118669 0.847276 -0.555868 2 1 0 1.477429 1.515700 0.226779 3 1 0 1.925263 0.193454 -0.887469 4 1 0 0.738103 1.426979 -1.396798 5 6 0 -1.125181 0.893139 0.463223 6 1 0 -1.488571 1.472102 -0.385764 7 1 0 -1.927057 0.272217 0.862586 8 1 0 -0.749227 1.561572 1.237755 9 6 0 -0.506823 -0.931754 -1.073862 10 1 0 0.312453 -1.571833 -1.401166 11 1 0 -1.313559 -1.538469 -0.662646 12 1 0 -0.874830 -0.338561 -1.910960 13 6 0 0.513329 -0.808660 1.166504 14 1 0 1.324630 -1.449720 0.821729 15 1 0 0.876764 -0.127193 1.935627 16 1 0 -0.301294 -1.416348 1.560414 17 7 0 -0.000010 0.000014 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179437 4.6178334 4.6176961 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1035829240 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181278129 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.79D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.78D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.35D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.90D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.12D-06. 7 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.25D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.38D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 265 with 54 vectors. Isotropic polarizability for W= 0.000000 47.60 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41430 -10.41429 -10.41429 -10.41427 Alpha occ. eigenvalues -- -1.19648 -0.92562 -0.92561 -0.92561 -0.80752 Alpha occ. eigenvalues -- -0.69901 -0.69901 -0.69901 -0.62252 -0.62251 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57937 -0.57937 Alpha occ. eigenvalues -- -0.57937 Alpha virt. eigenvalues -- -0.13300 -0.06859 -0.06659 -0.06658 -0.06657 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02627 -0.01156 -0.01155 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00421 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03894 0.29161 0.29162 0.29163 0.29674 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44845 0.44846 0.44846 Alpha virt. eigenvalues -- 0.54828 0.54828 0.54830 0.62481 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67852 0.67854 0.67855 0.67986 Alpha virt. eigenvalues -- 0.73008 0.73123 0.73124 0.73125 0.73834 Alpha virt. eigenvalues -- 0.73835 0.77929 0.77930 0.77931 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27502 1.27504 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58825 1.61883 1.61883 Alpha virt. eigenvalues -- 1.61884 1.63903 1.63906 1.69277 1.69279 Alpha virt. eigenvalues -- 1.69281 1.82237 1.82238 1.82239 1.83666 Alpha virt. eigenvalues -- 1.86882 1.86885 1.86885 1.90597 1.91347 Alpha virt. eigenvalues -- 1.91348 1.91348 1.92386 1.92388 2.10505 Alpha virt. eigenvalues -- 2.10506 2.10507 2.21833 2.21835 2.21836 Alpha virt. eigenvalues -- 2.40743 2.40746 2.44152 2.44155 2.44156 Alpha virt. eigenvalues -- 2.47268 2.47868 2.47870 2.47871 2.66446 Alpha virt. eigenvalues -- 2.66447 2.66449 2.71302 2.71303 2.75314 Alpha virt. eigenvalues -- 2.75316 2.75317 2.96037 3.03807 3.03808 Alpha virt. eigenvalues -- 3.03809 3.20558 3.20559 3.20561 3.23361 Alpha virt. eigenvalues -- 3.23362 3.23363 3.32491 3.32492 3.96328 Alpha virt. eigenvalues -- 4.31136 4.33179 4.33182 4.33183 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41430 -10.41429 -10.41429 -10.41427 1 1 C 1S 0.00000 0.86704 0.25448 -0.13027 0.39056 2 2S -0.00003 0.04384 0.01280 -0.00652 0.01899 3 2PX -0.00020 -0.00056 -0.00027 0.00007 -0.00020 4 2PY -0.00015 -0.00045 -0.00004 0.00016 -0.00015 5 2PZ 0.00010 0.00032 0.00001 0.00008 0.00012 6 3S -0.00017 -0.01487 -0.00410 0.00195 -0.00372 7 3PX 0.00005 0.00091 0.00127 0.00008 -0.00044 8 3PY 0.00004 0.00097 -0.00064 -0.00107 -0.00030 9 3PZ -0.00002 -0.00089 0.00064 -0.00114 0.00000 10 4XX 0.00015 -0.00770 -0.00238 0.00114 -0.00362 11 4YY 0.00009 -0.00768 -0.00222 0.00123 -0.00363 12 4ZZ 0.00005 -0.00766 -0.00221 0.00114 -0.00365 13 4XY 0.00012 -0.00008 -0.00001 0.00009 0.00002 14 4XZ -0.00008 0.00006 0.00003 0.00007 0.00000 15 4YZ -0.00006 0.00007 -0.00008 0.00004 0.00000 16 2 H 1S -0.00002 0.00003 -0.00005 0.00017 -0.00013 17 2S -0.00004 0.00238 0.00043 0.00046 0.00089 18 3PX 0.00004 0.00001 -0.00006 -0.00004 0.00003 19 3PY 0.00004 0.00005 0.00009 0.00000 0.00003 20 3PZ -0.00001 0.00017 0.00001 -0.00002 0.00002 21 3 H 1S -0.00002 0.00002 -0.00012 -0.00010 -0.00015 22 2S -0.00004 0.00232 0.00008 -0.00091 0.00080 23 3PX 0.00005 0.00008 0.00001 0.00003 0.00005 24 3PY 0.00002 -0.00016 -0.00003 0.00003 -0.00001 25 3PZ -0.00002 0.00000 -0.00008 0.00006 -0.00001 26 4 H 1S -0.00002 -0.00004 0.00014 -0.00002 -0.00017 27 2S -0.00004 0.00203 0.00141 -0.00050 0.00072 28 3PX 0.00003 -0.00012 -0.00006 -0.00001 0.00000 29 3PY 0.00004 0.00006 0.00002 0.00007 0.00004 30 3PZ -0.00003 -0.00011 -0.00001 0.00008 -0.00004 31 5 C 1S 0.00000 -0.15816 -0.56626 -0.61203 0.51552 32 2S -0.00003 -0.00807 -0.02876 -0.03091 0.02532 33 2PX 0.00020 -0.00017 -0.00044 -0.00034 0.00031 34 2PY -0.00016 -0.00002 0.00031 0.00037 -0.00022 35 2PZ -0.00008 0.00012 0.00007 0.00025 -0.00011 36 3S -0.00017 0.00302 0.01021 0.01036 -0.00590 37 3PX -0.00005 0.00091 0.00134 0.00006 0.00002 38 3PY 0.00004 0.00093 -0.00067 -0.00109 -0.00030 39 3PZ 0.00002 -0.00089 0.00061 -0.00114 -0.00021 40 4XX 0.00016 0.00147 0.00505 0.00539 -0.00475 41 4YY 0.00010 0.00131 0.00498 0.00546 -0.00473 42 4ZZ 0.00004 0.00137 0.00493 0.00543 -0.00473 43 4XY -0.00013 0.00004 -0.00010 -0.00005 0.00000 44 4XZ -0.00007 -0.00009 0.00000 -0.00005 0.00000 45 4YZ 0.00005 0.00001 -0.00004 0.00010 0.00002 46 6 H 1S -0.00002 -0.00013 0.00007 -0.00006 -0.00016 47 2S -0.00004 -0.00099 -0.00101 -0.00192 0.00109 48 3PX -0.00004 -0.00007 -0.00002 0.00003 -0.00002 49 3PY 0.00004 -0.00005 -0.00006 0.00002 0.00005 50 3PZ 0.00000 0.00003 0.00010 0.00013 -0.00004 51 7 H 1S -0.00002 0.00014 -0.00003 -0.00005 -0.00017 52 2S -0.00004 0.00034 -0.00150 -0.00184 0.00104 53 3PX -0.00005 0.00004 0.00001 0.00007 -0.00005 54 3PY 0.00002 0.00002 0.00011 0.00011 -0.00003 55 3PZ 0.00002 0.00001 -0.00009 0.00004 0.00004 56 8 H 1S -0.00002 -0.00006 -0.00013 0.00012 -0.00012 57 2S -0.00004 -0.00064 -0.00198 -0.00096 0.00126 58 3PX -0.00003 -0.00006 -0.00010 -0.00007 0.00002 59 3PY 0.00004 -0.00007 0.00000 -0.00006 0.00005 60 3PZ 0.00003 0.00005 -0.00009 -0.00007 0.00005 61 9 C 1S 0.00000 -0.09996 -0.21865 0.74399 0.61212 62 2S -0.00003 -0.00513 -0.01116 0.03775 0.03021 63 2PX 0.00009 -0.00011 -0.00018 0.00018 0.00017 64 2PY 0.00017 -0.00014 -0.00004 0.00045 0.00029 65 2PZ 0.00019 0.00003 -0.00018 0.00050 0.00033 66 3S -0.00017 0.00200 0.00415 -0.01330 -0.00759 67 3PX -0.00002 0.00089 0.00131 0.00003 -0.00011 68 3PY -0.00004 0.00098 -0.00059 -0.00113 0.00006 69 3PZ -0.00005 -0.00086 0.00067 -0.00120 0.00010 70 4XX 0.00004 0.00091 0.00192 -0.00650 -0.00559 71 4YY 0.00011 0.00092 0.00185 -0.00658 -0.00559 72 4ZZ 0.00014 0.00078 0.00197 -0.00659 -0.00559 73 4XY 0.00006 0.00010 0.00006 -0.00001 -0.00001 74 4XZ 0.00007 0.00000 0.00010 -0.00002 -0.00001 75 4YZ 0.00013 0.00001 -0.00003 -0.00011 0.00000 76 10 H 1S -0.00002 -0.00006 -0.00016 -0.00003 -0.00013 77 2S -0.00004 -0.00053 -0.00131 0.00166 0.00145 78 3PX 0.00000 -0.00005 -0.00005 0.00014 0.00007 79 3PY -0.00004 -0.00007 0.00002 -0.00005 -0.00005 80 3PZ -0.00004 0.00006 -0.00005 0.00001 -0.00003 81 11 H 1S -0.00002 0.00014 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0.00040 128 3PY -0.00076 0.00202 -0.00001 0.00040 -0.00008 129 3PZ 0.00050 -0.00007 0.00040 0.00019 0.00051 130 4XX 0.00001 -0.00003 0.00000 0.00000 -0.00003 131 4YY 0.00000 -0.00004 0.00000 -0.00003 -0.00001 132 4ZZ -0.00003 0.00000 -0.00005 0.00003 -0.00003 133 4XY 0.00000 -0.00003 -0.00001 0.00000 0.00000 134 4XZ -0.00002 0.00003 0.00000 -0.00001 -0.00002 135 4YZ -0.00001 -0.00003 0.00000 -0.00002 0.00007 106 107 108 109 110 106 14 H 1S 0.21396 107 2S 0.09194 0.10129 108 3PX 0.00000 0.00000 0.00034 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 111 15 H 1S -0.00040 -0.00527 -0.00001 0.00005 0.00004 112 2S -0.00527 -0.01262 -0.00006 0.00010 0.00013 113 3PX 0.00002 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00007 0.00000 0.00002 117 2S -0.00527 -0.01263 0.00014 -0.00001 0.00003 118 3PX 0.00007 0.00014 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00012 -0.00207 0.00000 0.00000 0.00000 124 2PY -0.00014 -0.00228 0.00000 0.00000 0.00000 125 2PZ -0.00003 -0.00042 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 -0.00002 0.00000 0.00003 127 3PX -0.00130 -0.00491 0.00001 0.00002 0.00003 128 3PY -0.00184 -0.00585 0.00001 0.00003 0.00005 129 3PZ -0.00104 -0.00184 0.00001 0.00003 -0.00001 130 4XX 0.00003 0.00030 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00002 -0.00034 0.00000 0.00000 0.00000 133 4XY 0.00007 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00001 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21396 112 2S 0.09194 0.10129 113 3PX 0.00000 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 116 16 H 1S -0.00040 -0.00527 0.00005 0.00004 -0.00001 117 2S -0.00527 -0.01262 0.00014 0.00008 -0.00005 118 3PX 0.00003 0.00001 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00010 0.00000 0.00000 0.00000 120 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00005 -0.00082 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00024 -0.00397 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00069 -0.00214 0.00000 0.00000 0.00003 128 3PY -0.00009 -0.00004 0.00000 -0.00003 0.00001 129 3PZ -0.00340 -0.01042 0.00003 0.00001 0.00012 130 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00019 0.00000 0.00000 0.00000 132 4ZZ 0.00010 0.00049 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00005 0.00012 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21396 117 2S 0.09194 0.10130 118 3PX 0.00000 0.00000 0.00030 119 3PY 0.00000 0.00000 0.00000 0.00025 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00001 -0.00021 0.00000 0.00000 0.00000 124 2PY -0.00013 -0.00216 0.00000 0.00000 0.00001 125 2PZ -0.00015 -0.00239 0.00000 0.00001 0.00001 126 3S -0.00204 -0.00466 -0.00001 0.00000 0.00002 127 3PX 0.00008 -0.00027 -0.00002 0.00000 -0.00001 128 3PY -0.00177 -0.00559 -0.00001 0.00002 0.00007 129 3PZ -0.00248 -0.00675 -0.00002 0.00006 0.00008 130 4XX -0.00001 -0.00005 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00015 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53115 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03895 0.38778 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64195 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18058 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00132 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00011 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00007 0.00132 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00117 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.65225 4 2PY 0.70082 5 2PZ 0.73805 6 3S 0.60765 7 3PX 0.21788 8 3PY 0.27456 9 3PZ 0.31797 10 4XX -0.00890 11 4YY -0.01206 12 4ZZ -0.01074 13 4XY 0.01292 14 4XZ 0.00771 15 4YZ 0.01066 16 2 H 1S 0.52584 17 2S 0.28066 18 3PX 0.00268 19 3PY 0.00450 20 3PZ 0.00468 21 3 H 1S 0.52584 22 2S 0.28064 23 3PX 0.00549 24 3PY 0.00356 25 3PZ 0.00282 26 4 H 1S 0.52584 27 2S 0.28065 28 3PX 0.00213 29 3PY 0.00393 30 3PZ 0.00581 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.65094 34 2PY 0.69357 35 2PZ 0.74663 36 3S 0.60764 37 3PX 0.21632 38 3PY 0.26605 39 3PZ 0.32798 40 4XX -0.00885 41 4YY -0.01189 42 4ZZ -0.01083 43 4XY 0.01322 44 4XZ 0.00741 45 4YZ 0.01054 46 6 H 1S 0.52584 47 2S 0.28066 48 3PX 0.00269 49 3PY 0.00391 50 3PZ 0.00526 51 7 H 1S 0.52585 52 2S 0.28066 53 3PX 0.00544 54 3PY 0.00334 55 3PZ 0.00309 56 8 H 1S 0.52584 57 2S 0.28065 58 3PX 0.00211 59 3PY 0.00449 60 3PZ 0.00526 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.74277 64 2PY 0.68714 65 2PZ 0.66122 66 3S 0.60760 67 3PX 0.32348 68 3PY 0.25854 69 3PZ 0.22829 70 4XX -0.01083 71 4YY -0.01175 72 4ZZ -0.00913 73 4XY 0.01082 74 4XZ 0.00740 75 4YZ 0.01309 76 10 H 1S 0.52585 77 2S 0.28067 78 3PX 0.00499 79 3PY 0.00429 80 3PZ 0.00258 81 11 H 1S 0.52585 82 2S 0.28066 83 3PX 0.00552 84 3PY 0.00408 85 3PZ 0.00227 86 12 H 1S 0.52585 87 2S 0.28066 88 3PX 0.00296 89 3PY 0.00315 90 3PZ 0.00576 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74217 94 2PY 0.70664 95 2PZ 0.64232 96 3S 0.60765 97 3PX 0.32278 98 3PY 0.28134 99 3PZ 0.20627 100 4XX -0.01082 101 4YY -0.01217 102 4ZZ -0.00853 103 4XY 0.01054 104 4XZ 0.00772 105 4YZ 0.01287 106 14 H 1S 0.52584 107 2S 0.28065 108 3PX 0.00556 109 3PY 0.00433 110 3PZ 0.00198 111 15 H 1S 0.52584 112 2S 0.28066 113 3PX 0.00294 114 3PY 0.00376 115 3PZ 0.00516 116 16 H 1S 0.52584 117 2S 0.28066 118 3PX 0.00495 119 3PY 0.00411 120 3PZ 0.00280 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82472 124 2PY 0.82474 125 2PZ 0.82472 126 3S 0.88669 127 3PX 0.41430 128 3PY 0.41426 129 3PZ 0.41430 130 4XX -0.00411 131 4YY -0.00505 132 4ZZ -0.00409 133 4XY 0.01243 134 4XZ 0.01050 135 4YZ 0.01239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928557 0.390155 0.390150 0.390152 -0.045927 -0.002991 2 H 0.390155 0.499879 -0.023044 -0.023045 -0.002990 -0.000389 3 H 0.390150 -0.023044 0.499854 -0.023039 0.003864 0.000010 4 H 0.390152 -0.023045 -0.023039 0.499846 -0.002988 0.003155 5 C -0.045927 -0.002990 0.003864 -0.002988 4.928578 0.390149 6 H -0.002991 -0.000389 0.000010 0.003155 0.390149 0.499875 7 H 0.003864 0.000010 -0.000192 0.000011 0.390152 -0.023050 8 H -0.002988 0.003156 0.000010 -0.000389 0.390162 -0.023038 9 C -0.045894 0.003864 -0.002991 -0.002991 -0.045929 -0.002990 10 H -0.002991 0.000011 0.003155 -0.000389 0.003864 0.000011 11 H 0.003863 -0.000193 0.000011 0.000010 -0.002991 -0.000389 12 H -0.002987 0.000011 -0.000390 0.003153 -0.002989 0.003156 13 C -0.045924 -0.002990 -0.002992 0.003863 -0.045940 0.003864 14 H -0.002989 -0.000389 0.003155 0.000010 0.003864 -0.000192 15 H -0.002993 0.003157 -0.000389 0.000011 -0.002990 0.000010 16 H 0.003864 0.000011 0.000010 -0.000192 -0.002988 0.000010 17 N 0.240733 -0.028845 -0.028835 -0.028828 0.240730 -0.028836 7 8 9 10 11 12 1 C 0.003864 -0.002988 -0.045894 -0.002991 0.003863 -0.002987 2 H 0.000010 0.003156 0.003864 0.000011 -0.000193 0.000011 3 H -0.000192 0.000010 -0.002991 0.003155 0.000011 -0.000390 4 H 0.000011 -0.000389 -0.002991 -0.000389 0.000010 0.003153 5 C 0.390152 0.390162 -0.045929 0.003864 -0.002991 -0.002989 6 H -0.023050 -0.023038 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499881 -0.023039 -0.002989 0.000010 0.003156 -0.000389 8 H -0.023039 0.499830 0.003863 -0.000192 0.000011 0.000010 9 C -0.002989 0.003863 4.928504 0.390148 0.390163 0.390158 10 H 0.000010 -0.000192 0.390148 0.499906 -0.023043 -0.023049 11 H 0.003156 0.000011 0.390163 -0.023043 0.499868 -0.023039 12 H -0.000389 0.000010 0.390158 -0.023049 -0.023039 0.499875 13 C -0.002990 -0.002990 -0.045929 -0.002990 -0.002990 0.003864 14 H 0.000010 0.000010 -0.002991 0.003156 -0.000389 0.000011 15 H -0.000389 0.003155 0.003864 0.000010 0.000010 -0.000193 16 H 0.003156 -0.000389 -0.002991 -0.000389 0.003156 0.000010 17 N -0.028836 -0.028829 0.240678 -0.028843 -0.028838 -0.028842 13 14 15 16 17 1 C -0.045924 -0.002989 -0.002993 0.003864 0.240733 2 H -0.002990 -0.000389 0.003157 0.000011 -0.028845 3 H -0.002992 0.003155 -0.000389 0.000010 -0.028835 4 H 0.003863 0.000010 0.000011 -0.000192 -0.028828 5 C -0.045940 0.003864 -0.002990 -0.002988 0.240730 6 H 0.003864 -0.000192 0.000010 0.000010 -0.028836 7 H -0.002990 0.000010 -0.000389 0.003156 -0.028836 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028829 9 C -0.045929 -0.002991 0.003864 -0.002991 0.240678 10 H -0.002990 0.003156 0.000010 -0.000389 -0.028843 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028838 12 H 0.003864 0.000011 -0.000193 0.000010 -0.028842 13 C 4.928603 0.390156 0.390151 0.390154 0.240739 14 H 0.390156 0.499851 -0.023038 -0.023045 -0.028835 15 H 0.390151 -0.023038 0.499862 -0.023040 -0.028835 16 H 0.390154 -0.023045 -0.023040 0.499859 -0.028839 17 N 0.240739 -0.028835 -0.028835 -0.028839 6.780306 Mulliken charges: 1 1 C -0.195654 2 H 0.181631 3 H 0.181651 4 H 0.181651 5 C -0.195629 6 H 0.181636 7 H 0.181625 8 H 0.181648 9 C -0.195547 10 H 0.181616 11 H 0.181623 12 H 0.181630 13 C -0.195659 14 H 0.181647 15 H 0.181635 16 H 0.181643 17 N -0.397147 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349278 9 C 0.349322 13 C 0.349267 17 N -0.397147 APT charges: 1 1 C 0.190597 2 H 0.050007 3 H 0.049986 4 H 0.050007 5 C 0.190803 6 H 0.049985 7 H 0.049991 8 H 0.050007 9 C 0.190624 10 H 0.049976 11 H 0.049998 12 H 0.049993 13 C 0.190698 14 H 0.049993 15 H 0.049993 16 H 0.050008 17 N -0.362667 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340597 5 C 0.340787 9 C 0.340591 13 C 0.340693 17 N -0.362667 Electronic spatial extent (au): = 447.0804 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8367 YY= -25.8366 ZZ= -25.8371 XY= 0.0000 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0002 ZZ= -0.0003 XY= 0.0000 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0075 YYY= -0.0063 ZZZ= 0.1033 XYY= -0.0741 XXY= 0.6502 XXZ= -0.0289 XZZ= 0.0819 YZZ= -0.6424 YYZ= -0.0740 XYZ= -0.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.9369 YYYY= -180.9545 ZZZZ= -176.8407 XXXY= -0.3076 XXXZ= -4.7303 YYYX= 0.0699 YYYZ= 1.0097 ZZZX= 4.7216 ZZZY= -0.7752 XXYY= -53.9908 XXZZ= -58.0951 YYZZ= -54.0676 XXYZ= -0.2372 YYXZ= 0.0067 ZZXY= 0.2368 N-N= 2.131035829240D+02 E-N=-9.116695366398D+02 KE= 2.120153167576D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648797 21.960529 2 O -10.414296 15.884835 3 O -10.414293 15.884816 4 O -10.414290 15.884821 5 O -10.414274 15.881042 6 O -1.196484 1.779458 7 O -0.925619 1.425144 8 O -0.925609 1.425162 9 O -0.925607 1.425168 10 O -0.807522 1.477607 11 O -0.699014 1.209867 12 O -0.699008 1.209871 13 O -0.699008 1.209899 14 O -0.622517 1.005315 15 O -0.622513 1.005335 16 O -0.580392 1.123655 17 O -0.580391 1.123653 18 O -0.580390 1.123647 19 O -0.579370 1.322625 20 O -0.579369 1.322602 21 O -0.579368 1.322608 22 V -0.132998 1.097913 23 V -0.068593 1.893532 24 V -0.066586 1.237450 25 V -0.066579 1.237361 26 V -0.066574 1.237489 27 V -0.026282 1.422553 28 V -0.026280 1.422598 29 V -0.026275 1.422688 30 V -0.011561 0.925485 31 V -0.011549 0.925489 32 V -0.004222 1.250303 33 V -0.004220 1.250164 34 V -0.004212 1.250296 35 V 0.038926 1.082251 36 V 0.038931 1.082253 37 V 0.038939 1.082261 38 V 0.291610 1.860603 39 V 0.291623 1.860641 40 V 0.291626 1.860635 41 V 0.296739 1.612050 42 V 0.296752 1.612052 43 V 0.371332 2.562265 44 V 0.448452 1.799330 45 V 0.448458 1.799322 46 V 0.448464 1.799339 47 V 0.548277 2.690527 48 V 0.548283 2.690517 49 V 0.548298 2.690495 50 V 0.624807 2.183695 51 V 0.624821 2.183895 52 V 0.624834 2.184155 53 V 0.678524 2.039876 54 V 0.678538 2.039826 55 V 0.678552 2.039558 56 V 0.679856 2.465009 57 V 0.730080 2.009373 58 V 0.731232 2.542541 59 V 0.731236 2.542735 60 V 0.731247 2.542728 61 V 0.738339 2.409813 62 V 0.738347 2.409821 63 V 0.779294 2.515520 64 V 0.779301 2.515494 65 V 0.779308 2.515481 66 V 1.035887 2.366912 67 V 1.035894 2.366932 68 V 1.274973 2.475935 69 V 1.275019 2.475967 70 V 1.275044 2.475989 71 V 1.302817 2.559954 72 V 1.302823 2.559963 73 V 1.302827 2.559963 74 V 1.588255 3.270527 75 V 1.618827 3.117956 76 V 1.618834 3.117905 77 V 1.618843 3.117991 78 V 1.639027 2.948578 79 V 1.639061 2.948608 80 V 1.692765 3.373223 81 V 1.692789 3.373182 82 V 1.692814 3.373330 83 V 1.822374 2.892339 84 V 1.822378 2.892328 85 V 1.822390 2.892302 86 V 1.836665 2.834396 87 V 1.868825 3.234949 88 V 1.868847 3.235005 89 V 1.868855 3.235006 90 V 1.905974 3.699015 91 V 1.913469 3.203127 92 V 1.913476 3.203181 93 V 1.913482 3.203166 94 V 1.923862 3.139003 95 V 1.923885 3.139026 96 V 2.105051 3.465901 97 V 2.105058 3.465902 98 V 2.105071 3.465922 99 V 2.218327 3.347535 100 V 2.218345 3.347565 101 V 2.218361 3.347581 102 V 2.407428 3.680129 103 V 2.407460 3.680168 104 V 2.441524 3.628801 105 V 2.441545 3.628760 106 V 2.441561 3.628703 107 V 2.472677 3.569131 108 V 2.478676 3.769033 109 V 2.478701 3.768999 110 V 2.478714 3.768923 111 V 2.664460 3.788913 112 V 2.664474 3.788926 113 V 2.664487 3.788939 114 V 2.713015 4.020964 115 V 2.713035 4.020994 116 V 2.753142 4.202062 117 V 2.753161 4.202114 118 V 2.753166 4.202143 119 V 2.960371 4.910238 120 V 3.038070 4.952315 121 V 3.038077 4.952302 122 V 3.038095 4.952332 123 V 3.205584 5.057693 124 V 3.205595 5.057704 125 V 3.205606 5.057713 126 V 3.233611 5.100091 127 V 3.233623 5.100093 128 V 3.233632 5.100082 129 V 3.324907 5.148198 130 V 3.324921 5.148190 131 V 3.963279 10.541550 132 V 4.311356 10.095494 133 V 4.331787 10.115470 134 V 4.331818 10.115458 135 V 4.331831 10.115479 Total kinetic energy from orbitals= 2.120153167576D+02 Exact polarizability: 47.601 0.000 47.602 0.000 0.000 47.601 Approx polarizability: 63.516 0.000 63.517 -0.001 -0.001 63.517 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4 frequency and MOs Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29157 2 C 1 S Val( 2S) 1.11504 -0.47624 3 C 1 S Ryd( 3S) 0.00132 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 1.00817 -0.27979 6 C 1 px Ryd( 3p) 0.00317 0.45493 7 C 1 py Val( 2p) 1.12741 -0.28903 8 C 1 py Ryd( 3p) 0.00313 0.48469 9 C 1 pz Val( 2p) 1.21876 -0.29611 10 C 1 pz Ryd( 3p) 0.00309 0.50753 11 C 1 dxy Ryd( 3d) 0.00126 2.22624 12 C 1 dxz Ryd( 3d) 0.00074 2.08194 13 C 1 dyz Ryd( 3d) 0.00101 2.30303 14 C 1 dx2y2 Ryd( 3d) 0.00027 1.89355 15 C 1 dz2 Ryd( 3d) 0.00048 2.00001 16 H 2 S Val( 1S) 0.72998 -0.09179 17 H 2 S Ryd( 2S) 0.00050 0.47448 18 H 2 px Ryd( 2p) 0.00011 2.20928 19 H 2 py Ryd( 2p) 0.00020 2.40806 20 H 2 pz Ryd( 2p) 0.00018 2.48592 21 H 3 S Val( 1S) 0.72997 -0.09179 22 H 3 S Ryd( 2S) 0.00050 0.47447 23 H 3 px Ryd( 2p) 0.00028 2.51144 24 H 3 py Ryd( 2p) 0.00013 2.36621 25 H 3 pz Ryd( 2p) 0.00010 2.22562 26 H 4 S Val( 1S) 0.72996 -0.09178 27 H 4 S Ryd( 2S) 0.00050 0.47445 28 H 4 px Ryd( 2p) 0.00006 2.19515 29 H 4 py Ryd( 2p) 0.00017 2.34483 30 H 4 pz Ryd( 2p) 0.00026 2.56328 31 C 5 S Cor( 1S) 1.99947 -10.29156 32 C 5 S Val( 2S) 1.11505 -0.47624 33 C 5 S Ryd( 3S) 0.00132 1.10849 34 C 5 S Ryd( 4S) 0.00001 4.13167 35 C 5 px Val( 2p) 1.00492 -0.27953 36 C 5 px Ryd( 3p) 0.00317 0.45413 37 C 5 py Val( 2p) 1.10957 -0.28764 38 C 5 py Ryd( 3p) 0.00313 0.48026 39 C 5 pz Val( 2p) 1.23983 -0.29774 40 C 5 pz Ryd( 3p) 0.00309 0.51278 41 C 5 dxy Ryd( 3d) 0.00130 2.21377 42 C 5 dxz Ryd( 3d) 0.00070 2.09457 43 C 5 dyz Ryd( 3d) 0.00099 2.30825 44 C 5 dx2y2 Ryd( 3d) 0.00026 1.89399 45 C 5 dz2 Ryd( 3d) 0.00051 1.99420 46 H 6 S Val( 1S) 0.72998 -0.09179 47 H 6 S Ryd( 2S) 0.00050 0.47448 48 H 6 px Ryd( 2p) 0.00011 2.21084 49 H 6 py Ryd( 2p) 0.00017 2.34230 50 H 6 pz Ryd( 2p) 0.00021 2.55014 51 H 7 S Val( 1S) 0.72998 -0.09179 52 H 7 S Ryd( 2S) 0.00050 0.47448 53 H 7 px Ryd( 2p) 0.00027 2.50674 54 H 7 py Ryd( 2p) 0.00012 2.34027 55 H 7 pz Ryd( 2p) 0.00011 2.25625 56 H 8 S Val( 1S) 0.72996 -0.09179 57 H 8 S Ryd( 2S) 0.00050 0.47446 58 H 8 px Ryd( 2p) 0.00006 2.19279 59 H 8 py Ryd( 2p) 0.00021 2.40615 60 H 8 pz Ryd( 2p) 0.00023 2.50430 61 C 9 S Cor( 1S) 1.99947 -10.29156 62 C 9 S Val( 2S) 1.11504 -0.47623 63 C 9 S Ryd( 3S) 0.00132 1.10848 64 C 9 S Ryd( 4S) 0.00001 4.13171 65 C 9 px Val( 2p) 1.23037 -0.29700 66 C 9 px Ryd( 3p) 0.00309 0.51041 67 C 9 py Val( 2p) 1.09379 -0.28642 68 C 9 py Ryd( 3p) 0.00314 0.47633 69 C 9 pz Val( 2p) 1.03015 -0.28148 70 C 9 pz Ryd( 3p) 0.00316 0.46045 71 C 9 dxy Ryd( 3d) 0.00102 2.30547 72 C 9 dxz Ryd( 3d) 0.00071 2.09299 73 C 9 dyz Ryd( 3d) 0.00129 2.21127 74 C 9 dx2y2 Ryd( 3d) 0.00029 1.90260 75 C 9 dz2 Ryd( 3d) 0.00046 1.99248 76 H 10 S Val( 1S) 0.72998 -0.09179 77 H 10 S Ryd( 2S) 0.00050 0.47449 78 H 10 px Ryd( 2p) 0.00020 2.52068 79 H 10 py Ryd( 2p) 0.00020 2.38320 80 H 10 pz Ryd( 2p) 0.00010 2.19940 81 H 11 S Val( 1S) 0.72998 -0.09179 82 H 11 S Ryd( 2S) 0.00050 0.47448 83 H 11 px Ryd( 2p) 0.00025 2.53237 84 H 11 py Ryd( 2p) 0.00018 2.35935 85 H 11 pz Ryd( 2p) 0.00007 2.21155 86 H 12 S Val( 1S) 0.72997 -0.09178 87 H 12 S Ryd( 2S) 0.00050 0.47447 88 H 12 px Ryd( 2p) 0.00010 2.24153 89 H 12 py Ryd( 2p) 0.00011 2.31928 90 H 12 pz Ryd( 2p) 0.00029 2.54246 91 C 13 S Cor( 1S) 1.99947 -10.29157 92 C 13 S Val( 2S) 1.11504 -0.47624 93 C 13 S Ryd( 3S) 0.00132 1.10850 94 C 13 S Ryd( 4S) 0.00001 4.13167 95 C 13 px Val( 2p) 1.22889 -0.29690 96 C 13 px Ryd( 3p) 0.00309 0.51006 97 C 13 py Val( 2p) 1.14167 -0.29014 98 C 13 py Ryd( 3p) 0.00312 0.48828 99 C 13 pz Val( 2p) 0.98377 -0.27790 100 C 13 pz Ryd( 3p) 0.00318 0.44885 101 C 13 dxy Ryd( 3d) 0.00100 2.31335 102 C 13 dxz Ryd( 3d) 0.00073 2.08394 103 C 13 dyz Ryd( 3d) 0.00125 2.22257 104 C 13 dx2y2 Ryd( 3d) 0.00028 1.91090 105 C 13 dz2 Ryd( 3d) 0.00051 1.97403 106 H 14 S Val( 1S) 0.72996 -0.09179 107 H 14 S Ryd( 2S) 0.00050 0.47447 108 H 14 px Ryd( 2p) 0.00025 2.53642 109 H 14 py Ryd( 2p) 0.00019 2.38916 110 H 14 pz Ryd( 2p) 0.00006 2.17768 111 H 15 S Val( 1S) 0.72997 -0.09179 112 H 15 S Ryd( 2S) 0.00050 0.47447 113 H 15 px Ryd( 2p) 0.00010 2.23945 114 H 15 py Ryd( 2p) 0.00014 2.38890 115 H 15 pz Ryd( 2p) 0.00026 2.47491 116 H 16 S Val( 1S) 0.72997 -0.09180 117 H 16 S Ryd( 2S) 0.00050 0.47447 118 H 16 px Ryd( 2p) 0.00020 2.51614 119 H 16 py Ryd( 2p) 0.00018 2.36537 120 H 16 pz Ryd( 2p) 0.00012 2.22172 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25376 -0.81907 123 N 17 S Ryd( 3S) 0.00062 1.57279 124 N 17 S Ryd( 4S) 0.00000 3.84428 125 N 17 px Val( 2p) 1.34528 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77522 127 N 17 py Val( 2p) 1.34529 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77521 131 N 17 dxy Ryd( 3d) 0.00106 2.14079 132 N 17 dxz Ryd( 3d) 0.00090 1.95682 133 N 17 dyz Ryd( 3d) 0.00105 2.13719 134 N 17 dx2y2 Ryd( 3d) 0.00074 1.76069 135 N 17 dz2 Ryd( 3d) 0.00082 1.85446 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48334 1.99947 4.46938 0.01449 6.48334 H 2 0.26902 0.00000 0.72998 0.00100 0.73098 H 3 0.26903 0.00000 0.72997 0.00100 0.73097 H 4 0.26904 0.00000 0.72996 0.00100 0.73096 C 5 -0.48333 1.99947 4.46937 0.01450 6.48333 H 6 0.26902 0.00000 0.72998 0.00100 0.73098 H 7 0.26902 0.00000 0.72998 0.00100 0.73098 H 8 0.26904 0.00000 0.72996 0.00100 0.73096 C 9 -0.48330 1.99947 4.46934 0.01449 6.48330 H 10 0.26901 0.00000 0.72998 0.00100 0.73099 H 11 0.26902 0.00000 0.72998 0.00100 0.73098 H 12 0.26903 0.00000 0.72997 0.00100 0.73097 C 13 -0.48334 1.99947 4.46938 0.01450 6.48334 H 14 0.26903 0.00000 0.72996 0.00100 0.73097 H 15 0.26903 0.00000 0.72997 0.00100 0.73097 H 16 0.26903 0.00000 0.72997 0.00100 0.73097 N 17 -0.29502 1.99950 5.28961 0.00591 7.29502 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2710 0.0150 0.5192 0.0058 0.6258 -0.0209 0.0052 0.0080 0.0176 -0.0052 0.0097 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0154 -0.0138 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6254 0.0087 -0.5272 0.0243 -0.2560 -0.0053 -0.0186 -0.0069 0.0075 -0.0004 -0.0087 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0189 0.0105 0.0080 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3141 0.0254 0.4490 0.0071 -0.6590 0.0018 -0.0089 0.0135 -0.0140 -0.0007 0.0081 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0044 -0.0137 0.0180 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6584 -0.0279 -0.4987 -0.0212 0.3271 0.0139 0.0292 -0.0192 -0.0145 0.0082 -0.0120 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6417 -0.0001 0.4860 -0.0001 -0.3189 0.0001 0.0128 -0.0084 -0.0064 0.0036 -0.0053 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2746 -0.0151 0.4479 0.0079 -0.6772 0.0202 -0.0044 0.0087 -0.0159 -0.0033 0.0128 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0102 -0.0138 0.0154 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6216 -0.0089 -0.5017 0.0247 0.3107 0.0027 0.0177 -0.0088 -0.0090 0.0002 -0.0071 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0188 0.0097 -0.0091 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3105 -0.0254 0.5186 0.0066 0.6076 -0.0026 0.0102 0.0124 0.0152 -0.0024 0.0054 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0043 -0.0155 -0.0165 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6622 -0.0281 0.5256 0.0223 0.2726 0.0116 0.0310 0.0161 -0.0128 -0.0072 0.0146 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6454 -0.0001 -0.5123 0.0001 -0.2657 0.0000 0.0136 0.0071 -0.0056 -0.0032 0.0064 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6542 -0.0206 -0.4958 -0.0077 -0.2466 -0.0147 -0.0173 -0.0075 0.0043 0.0076 -0.0097 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 0.0151 0.0094 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6326 0.0022 -0.4694 -0.0082 0.3378 -0.0250 0.0140 -0.0137 -0.0097 0.0055 -0.0039 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0172 0.0144 -0.0051 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2854 0.0039 -0.4802 0.0250 0.6500 0.0075 0.0079 -0.0083 0.0181 0.0059 -0.0056 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0086 0.0091 -0.0193 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2983 0.0126 0.5484 0.0233 0.6320 0.0268 0.0146 0.0168 0.0309 -0.0094 0.0105 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2907 0.0000 -0.5345 0.0001 -0.6160 0.0001 0.0064 0.0074 0.0136 -0.0041 0.0046 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6361 -0.0022 -0.4980 -0.0055 -0.2863 0.0257 -0.0153 -0.0122 0.0093 0.0047 -0.0056 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0173 0.0148 0.0036 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2817 0.0041 0.5486 -0.0240 0.5952 0.0101 0.0086 0.0073 0.0181 -0.0079 0.0022 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0085 -0.0112 -0.0183 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6506 -0.0206 0.4715 0.0060 -0.2982 -0.0154 -0.0165 0.0092 0.0053 -0.0079 0.0089 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0141 0.0109 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3021 -0.0128 0.4759 0.0202 -0.6866 -0.0291 -0.0128 0.0185 -0.0291 -0.0060 0.0161 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2945 0.0000 -0.4639 0.0001 0.6692 -0.0001 -0.0056 0.0081 -0.0128 -0.0026 0.0071 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0132 0.5758 -0.0174 -0.7544 0.0002 0.0084 0.1082 0.1142 -0.1145 -0.2408 0.0543 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0004 0.0000 -0.0063 -0.2728 -0.0050 -0.2181 -0.0203 -0.8824 0.1361 0.1510 0.1950 0.0086 -0.1395 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0324 0.4501 -0.0245 0.3413 0.0161 -0.2232 0.0946 -0.0623 -0.0471 0.0268 -0.0389 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0250 -0.5758 0.0190 -0.4361 -0.0124 0.2861 0.1173 -0.0770 -0.0583 0.0330 -0.0483 26. (0.00001) RY*( 5) C 1 s( 2.92%)p 1.14( 3.34%)d32.11( 93.74%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 2.84( 3.77%)d71.35( 94.90%) 28. (0.00001) RY*( 7) C 1 s( 0.66%)p 8.06( 5.34%)d99.99( 93.99%) 29. (0.00001) RY*( 8) C 1 s( 0.25%)p22.68( 5.62%)d99.99( 94.13%) 30. (0.00001) RY*( 9) C 1 s( 0.49%)p 4.38( 2.12%)d99.99( 97.39%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0310 0.0277 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0379 -0.0209 -0.0161 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0087 0.0275 -0.0361 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0136 0.5921 0.0171 0.7417 0.0002 0.0080 0.0882 -0.1093 -0.1159 0.2524 -0.0436 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0051 -0.2230 0.0043 0.1878 -0.0208 -0.9032 0.1271 -0.1764 0.2044 -0.0101 0.0981 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0326 -0.4527 -0.0259 0.3594 -0.0134 0.1867 -0.1005 -0.0520 0.0412 0.0234 -0.0472 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0252 0.5791 0.0200 -0.4597 0.0104 -0.2384 -0.1244 -0.0645 0.0512 0.0290 -0.0584 48. (0.00002) RY*( 5) C 5 s( 3.30%)p 0.82( 2.71%)d28.48( 93.99%) 49. (0.00001) RY*( 6) C 5 s( 0.94%)p 4.80( 4.50%)d99.99( 94.56%) 50. (0.00001) RY*( 7) C 5 s( 0.51%)p11.30( 5.71%)d99.99( 93.79%) 51. (0.00001) RY*( 8) C 5 s( 0.19%)p31.86( 6.18%)d99.99( 93.62%) 52. (0.00001) RY*( 9) C 5 s( 0.71%)p 1.54( 1.09%)d99.99( 98.20%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0206 0.0277 -0.0307 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0378 -0.0194 0.0182 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0085 0.0312 0.0330 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0195 0.8473 -0.0098 -0.4264 -0.0007 -0.0303 0.1653 0.1828 -0.1474 0.1254 0.0244 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0066 0.2845 0.0141 0.6128 -0.0153 -0.6664 0.1690 -0.0646 0.0260 -0.0490 -0.2510 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0147 -0.2044 0.0270 -0.3750 0.0311 -0.4318 0.0470 0.0543 0.1001 -0.0306 0.0342 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0113 0.2609 -0.0209 0.4796 -0.0240 0.5527 0.0585 0.0674 0.1239 -0.0379 0.0423 70. (0.00001) RY*( 5) C 9 s( 0.71%)p 8.30( 5.91%)d99.99( 93.38%) 71. (0.00001) RY*( 6) C 9 s( 0.93%)p 4.21( 3.93%)d99.99( 95.13%) 72. (0.00002) RY*( 7) C 9 s( 3.36%)p 0.73( 2.44%)d28.00( 94.19%) 73. (0.00001) RY*( 8) C 9 s( 0.29%)p 5.76( 1.68%)d99.99( 98.02%) 74. (0.00001) RY*( 9) C 9 s( 0.35%)p18.00( 6.23%)d99.99( 93.42%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0303 -0.0188 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0345 -0.0290 0.0102 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0172 0.0181 -0.0388 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0187 0.8108 0.0114 0.4930 -0.0004 -0.0148 0.1248 -0.2017 -0.1703 -0.1148 -0.0201 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.3731 0.0145 0.6317 0.0139 0.6020 -0.1891 -0.0257 -0.0599 -0.0295 -0.2407 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0149 0.2063 0.0234 -0.3255 -0.0338 0.4694 -0.0416 0.0599 -0.0942 -0.0195 0.0520 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0115 -0.2642 -0.0181 0.4163 0.0261 -0.6004 -0.0514 0.0741 -0.1167 -0.0241 0.0646 92. (0.00001) RY*( 5) C 13 s( 0.54%)p10.19( 5.46%)d99.99( 94.00%) 93. (0.00001) RY*( 6) C 13 s( 1.12%)p 3.82( 4.26%)d84.85( 94.62%) 94. (0.00001) RY*( 7) C 13 s( 2.89%)p 1.22( 3.53%)d32.41( 93.58%) 95. (0.00001) RY*( 8) C 13 s( 0.11%)p11.55( 1.31%)d99.99( 98.58%) 96. (0.00001) RY*( 9) C 13 s( 0.99%)p 5.68( 5.63%)d94.15( 93.38%) 97. (0.00000) RY*(10) C 13 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0347 -0.0297 -0.0070 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0171 0.0223 0.0367 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0291 -0.0284 0.0220 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0003 0.0289 0.4010 0.0495 0.9143 -0.0048 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0004 -0.0253 -0.5201 0.0856 0.2286 0.8181 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0005 0.0000 -0.0006 -0.0001 -0.0010 -0.0039 -0.0001 -0.0018 0.0001 -0.0021 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0017 0.0000 0.0151 0.1804 0.0014 0.0170 0.0131 0.1563 -0.0004 0.0209 0.9660 -0.0617 -0.0704 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0040 -0.0001 -0.0131 -0.1569 0.0014 0.0170 0.0150 0.1793 0.9701 -0.0268 0.0011 -0.0188 0.0179 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0014 0.0000 -0.0001 -0.0015 0.0199 0.2380 -0.0020 -0.0244 0.0039 0.7313 0.0042 -0.3182 0.5535 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0059 -0.0048 0.9710 -0.1788 0.0192 -0.1559 0.0061 0.0208 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0002 0.0000 0.0048 -0.9710 0.0000 -0.0004 0.0000 0.0011 -0.1570 0.0074 0.1790 -0.0083 -0.0172 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0005 -0.0048 0.9710 0.0000 -0.0058 -0.0169 -0.1791 -0.0169 0.0794 -0.1350 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2710 -0.0150 -0.5192 -0.0058 -0.6258 0.0209 -0.0052 -0.0080 -0.0176 0.0052 -0.0097 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0154 0.0138 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6254 -0.0087 0.5272 -0.0243 0.2560 0.0053 0.0186 0.0069 -0.0075 0.0004 0.0087 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0189 -0.0105 -0.0080 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3141 -0.0254 -0.4490 -0.0071 0.6590 -0.0018 0.0089 -0.0135 0.0140 0.0007 -0.0081 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0044 0.0137 -0.0180 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6584 -0.0279 -0.4987 -0.0212 0.3271 0.0139 0.0292 -0.0192 -0.0145 0.0082 -0.0120 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6417 -0.0001 0.4860 -0.0001 -0.3189 0.0001 0.0128 -0.0084 -0.0064 0.0036 -0.0053 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2746 0.0151 -0.4479 -0.0079 0.6772 -0.0202 0.0044 -0.0087 0.0159 0.0033 -0.0128 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0102 0.0138 -0.0154 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6216 0.0089 0.5017 -0.0247 -0.3107 -0.0027 -0.0177 0.0088 0.0090 -0.0002 0.0071 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0188 -0.0097 0.0091 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3105 0.0254 -0.5186 -0.0066 -0.6076 0.0026 -0.0102 -0.0124 -0.0152 0.0024 -0.0054 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0043 0.0155 0.0165 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6622 -0.0281 0.5256 0.0223 0.2726 0.0116 0.0310 0.0161 -0.0128 -0.0072 0.0146 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6454 -0.0001 -0.5123 0.0001 -0.2657 0.0000 0.0136 0.0071 -0.0056 -0.0032 0.0064 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6542 0.0206 0.4958 0.0077 0.2466 0.0147 0.0173 0.0075 -0.0043 -0.0076 0.0097 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 -0.0151 -0.0094 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6326 -0.0022 0.4694 0.0082 -0.3378 0.0250 -0.0140 0.0137 0.0097 -0.0055 0.0039 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0172 -0.0144 0.0051 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2854 -0.0039 0.4802 -0.0250 -0.6500 -0.0075 -0.0079 0.0083 -0.0181 -0.0059 0.0056 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0086 -0.0091 0.0193 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2983 0.0126 0.5484 0.0233 0.6320 0.0268 0.0146 0.0168 0.0309 -0.0094 0.0105 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2907 0.0000 -0.5345 0.0001 -0.6160 0.0001 0.0064 0.0074 0.0136 -0.0041 0.0046 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6361 0.0022 0.4980 0.0055 0.2863 -0.0257 0.0153 0.0122 -0.0093 -0.0047 0.0056 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0173 -0.0148 -0.0036 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2817 -0.0041 -0.5486 0.0240 -0.5952 -0.0101 -0.0086 -0.0073 -0.0181 0.0079 -0.0022 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0085 0.0112 0.0183 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6506 0.0206 -0.4715 -0.0060 0.2982 0.0154 0.0165 -0.0092 -0.0053 0.0079 -0.0089 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0141 -0.0109 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3021 -0.0128 0.4759 0.0202 -0.6866 -0.0291 -0.0128 0.0185 -0.0291 -0.0060 0.0161 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2945 0.0000 -0.4639 0.0001 0.6692 -0.0001 -0.0056 0.0081 -0.0128 -0.0026 0.0071 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.16 1.60 0.039 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.02 1.60 0.036 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.19 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.19 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.22 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.12 1.60 0.038 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.19 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.19 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.19 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.17 1.60 0.039 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.70 1.60 0.030 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.58 1.60 0.027 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.51 1.60 0.026 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.77 1.60 0.031 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.19 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.19 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.19 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.59 1.60 0.027 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.69 1.60 0.030 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.22 1.60 0.040 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.89 1.60 0.034 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.19 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.19 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.19 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /116. RY*( 7) N 17 0.53 11.08 0.068 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71147 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71147 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71148 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 88(v),44(v),134(v),129(v) 125(v),67(v),131(g),135(g) 127(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71147 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71147 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71148 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90690 66(v),22(v),89(v),128(v) 121(v),132(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71147 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71148 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71147 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 23(v),120(v),126(v),133(v) 89(v),44(v),135(g),123(g) 127(g),45(v),88(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71148 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71148 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71147 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90691 45(v),122(v),130(v),124(v) 67(v),23(v),123(g),131(g) 127(g),22(v) 17. CR ( 1) C 1 1.99946 -10.29143 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29142 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29142 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29142 98(v),102(v),106(v),116(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69101 23. RY*( 2) C 1 0.00304 0.69110 24. RY*( 3) C 1 0.00145 0.91446 25. RY*( 4) C 1 0.00027 0.83240 26. RY*( 5) C 1 0.00001 2.14499 27. RY*( 6) C 1 0.00001 2.01772 28. RY*( 7) C 1 0.00001 2.17827 29. RY*( 8) C 1 0.00001 1.83068 30. RY*( 9) C 1 0.00001 1.97493 31. RY*( 10) C 1 0.00000 3.88453 32. RY*( 1) H 2 0.00050 0.46975 33. RY*( 2) H 2 0.00006 2.16943 34. RY*( 3) H 2 0.00005 2.16106 35. RY*( 4) H 2 0.00000 2.77246 36. RY*( 1) H 3 0.00050 0.46975 37. RY*( 2) H 3 0.00005 2.16046 38. RY*( 3) H 3 0.00006 2.17003 39. RY*( 4) H 3 0.00000 2.77247 40. RY*( 1) H 4 0.00050 0.46972 41. RY*( 2) H 4 0.00005 2.16067 42. RY*( 3) H 4 0.00006 2.16980 43. RY*( 4) H 4 0.00000 2.77247 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91449 47. RY*( 4) C 5 0.00027 0.83242 48. RY*( 5) C 5 0.00002 2.14457 49. RY*( 6) C 5 0.00001 2.01546 50. RY*( 7) C 5 0.00001 2.17724 51. RY*( 8) C 5 0.00001 1.82097 52. RY*( 9) C 5 0.00001 1.98856 53. RY*( 10) C 5 0.00000 3.88446 54. RY*( 1) H 6 0.00050 0.46975 55. RY*( 2) H 6 0.00006 2.16989 56. RY*( 3) H 6 0.00005 2.16062 57. RY*( 4) H 6 0.00000 2.77245 58. RY*( 1) H 7 0.00050 0.46975 59. RY*( 2) H 7 0.00006 2.17046 60. RY*( 3) H 7 0.00005 2.16001 61. RY*( 4) H 7 0.00000 2.77248 62. RY*( 1) H 8 0.00050 0.46973 63. RY*( 2) H 8 0.00005 2.16060 64. RY*( 3) H 8 0.00006 2.16983 65. RY*( 4) H 8 0.00000 2.77250 66. RY*( 1) C 9 0.00304 0.69101 67. RY*( 2) C 9 0.00304 0.69108 68. RY*( 3) C 9 0.00145 0.91455 69. RY*( 4) C 9 0.00027 0.83231 70. RY*( 5) C 9 0.00001 2.16922 71. RY*( 6) C 9 0.00001 2.02875 72. RY*( 7) C 9 0.00002 2.14394 73. RY*( 8) C 9 0.00001 1.90349 74. RY*( 9) C 9 0.00001 1.90128 75. RY*( 10) C 9 0.00000 3.88462 76. RY*( 1) H 10 0.00050 0.46976 77. RY*( 2) H 10 0.00005 2.16424 78. RY*( 3) H 10 0.00005 2.16628 79. RY*( 4) H 10 0.00000 2.77244 80. RY*( 1) H 11 0.00050 0.46975 81. RY*( 2) H 11 0.00006 2.16960 82. RY*( 3) H 11 0.00005 2.16086 83. RY*( 4) H 11 0.00000 2.77250 84. RY*( 1) H 12 0.00050 0.46974 85. RY*( 2) H 12 0.00006 2.17047 86. RY*( 3) H 12 0.00005 2.16002 87. RY*( 4) H 12 0.00000 2.77247 88. RY*( 1) C 13 0.00304 0.69107 89. RY*( 2) C 13 0.00304 0.69101 90. RY*( 3) C 13 0.00145 0.91454 91. RY*( 4) C 13 0.00027 0.83239 92. RY*( 5) C 13 0.00001 2.18416 93. RY*( 6) C 13 0.00001 2.01068 94. RY*( 7) C 13 0.00001 2.13715 95. RY*( 8) C 13 0.00001 1.91585 96. RY*( 9) C 13 0.00001 1.89886 97. RY*( 10) C 13 0.00000 3.88449 98. RY*( 1) H 14 0.00050 0.46975 99. RY*( 2) H 14 0.00006 2.17001 100. RY*( 3) H 14 0.00005 2.16047 101. RY*( 4) H 14 0.00000 2.77248 102. RY*( 1) H 15 0.00050 0.46975 103. RY*( 2) H 15 0.00006 2.17046 104. RY*( 3) H 15 0.00005 2.16002 105. RY*( 4) H 15 0.00000 2.77247 106. RY*( 1) H 16 0.00050 0.46975 107. RY*( 2) H 16 0.00005 2.16516 108. RY*( 3) H 16 0.00005 2.16532 109. RY*( 4) H 16 0.00000 2.77244 110. RY*( 1) N 17 0.00070 1.71285 111. RY*( 2) N 17 0.00070 1.71284 112. RY*( 3) N 17 0.00062 1.57251 113. RY*( 4) N 17 0.00058 2.12431 114. RY*( 5) N 17 0.00058 2.12448 115. RY*( 6) N 17 0.00058 2.12434 116. RY*( 7) N 17 0.00022 0.78997 117. RY*( 8) N 17 0.00022 0.78997 118. RY*( 9) N 17 0.00022 0.79005 119. RY*( 10) N 17 0.00000 3.84428 120. BD*( 1) C 1 - H 2 0.00459 0.27811 121. BD*( 1) C 1 - H 3 0.00458 0.27811 122. BD*( 1) C 1 - H 4 0.00459 0.27811 123. BD*( 1) C 1 - N 17 0.01803 0.06159 124. BD*( 1) C 5 - H 6 0.00458 0.27811 125. BD*( 1) C 5 - H 7 0.00458 0.27811 126. BD*( 1) C 5 - H 8 0.00459 0.27811 127. BD*( 1) C 5 - N 17 0.01804 0.06160 128. BD*( 1) C 9 - H 10 0.00459 0.27811 129. BD*( 1) C 9 - H 11 0.00459 0.27812 130. BD*( 1) C 9 - H 12 0.00459 0.27812 131. BD*( 1) C 9 - N 17 0.01803 0.06162 132. BD*( 1) C 13 - H 14 0.00458 0.27811 133. BD*( 1) C 13 - H 15 0.00459 0.27811 134. BD*( 1) C 13 - H 16 0.00459 0.27809 135. BD*( 1) C 13 - N 17 0.01803 0.06161 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.2627 -11.7593 -0.0010 -0.0008 -0.0006 7.9555 Low frequencies --- 187.2822 288.3342 289.8038 Diagonal vibrational polarizability: 1.3994926 1.3974554 1.3995486 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 187.2715 288.3118 289.8007 Red. masses -- 1.0079 1.0331 1.0334 Frc consts -- 0.0208 0.0506 0.0511 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 0.00 2 1 -0.19 0.20 -0.08 -0.11 0.10 0.00 -0.27 0.28 -0.13 3 1 0.12 0.01 0.26 0.07 0.02 0.16 0.18 0.00 0.39 4 1 0.07 -0.21 -0.18 0.05 -0.09 -0.06 0.12 -0.33 -0.27 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.02 6 1 0.19 0.21 0.07 -0.31 -0.35 -0.10 -0.05 -0.05 0.00 7 1 -0.12 -0.02 -0.27 0.19 0.01 0.42 0.05 0.03 0.11 8 1 -0.07 -0.20 0.21 0.10 0.31 -0.32 0.06 0.07 -0.05 9 6 0.00 0.00 0.00 0.01 0.02 -0.02 -0.03 0.01 0.00 10 1 0.07 0.19 -0.20 0.02 0.05 -0.05 -0.03 0.03 -0.04 11 1 0.19 -0.19 0.08 0.03 -0.01 -0.03 -0.01 0.00 0.02 12 1 -0.25 0.00 0.12 -0.01 0.03 0.00 -0.06 0.03 0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 14 1 -0.19 -0.21 -0.06 -0.21 -0.24 -0.08 0.24 0.25 0.05 15 1 0.26 -0.01 -0.12 0.27 -0.04 -0.12 -0.33 -0.02 0.15 16 1 -0.07 0.21 0.18 -0.09 0.20 0.17 0.09 -0.29 -0.25 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 293.5380 360.8639 361.6169 Red. masses -- 1.0332 2.3436 2.3472 Frc consts -- 0.0524 0.1798 0.1808 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.05 0.04 0.16 -0.10 0.14 0.00 2 1 -0.16 0.16 -0.06 -0.05 -0.05 0.29 -0.19 0.16 0.02 3 1 0.07 0.04 0.17 0.10 0.07 0.20 -0.01 0.29 -0.07 4 1 0.02 -0.13 -0.13 0.17 0.14 0.18 -0.23 0.13 0.05 5 6 -0.01 -0.02 0.02 -0.05 0.02 -0.16 0.10 0.14 -0.01 6 1 0.06 0.08 0.06 0.06 -0.06 -0.27 0.19 0.16 -0.03 7 1 -0.05 -0.04 -0.09 -0.10 0.05 -0.23 0.01 0.29 0.03 8 1 -0.04 -0.11 0.11 -0.17 0.10 -0.17 0.23 0.12 -0.06 9 6 0.00 0.00 0.00 -0.15 -0.03 0.09 0.07 -0.14 0.08 10 1 -0.13 -0.33 0.34 -0.25 -0.12 0.03 0.14 -0.12 0.20 11 1 -0.34 0.35 -0.15 -0.14 0.07 0.25 0.12 -0.15 0.15 12 1 0.45 0.00 -0.21 -0.22 -0.06 0.10 0.05 -0.29 -0.02 13 6 0.02 0.00 -0.01 0.15 -0.03 -0.09 -0.07 -0.14 -0.07 14 1 -0.08 -0.10 -0.06 0.14 0.05 -0.25 -0.12 -0.17 -0.13 15 1 0.17 0.00 -0.08 0.22 -0.06 -0.10 -0.04 -0.29 0.04 16 1 0.00 0.10 0.10 0.24 -0.11 -0.01 -0.14 -0.13 -0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.1449 455.2139 456.3833 Red. masses -- 2.3611 2.3622 2.3657 Frc consts -- 0.2882 0.2884 0.2903 IR Inten -- 0.2482 0.2467 0.2414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 0.11 0.08 0.08 0.08 -0.12 0.06 0.03 2 1 -0.11 -0.18 0.17 -0.08 -0.04 0.26 -0.25 0.10 0.05 3 1 -0.09 -0.15 0.17 0.17 0.15 0.14 0.02 0.28 -0.07 4 1 0.06 -0.04 0.10 0.22 0.21 0.11 -0.30 0.05 0.10 5 6 0.00 0.14 0.06 0.09 -0.07 0.09 0.15 -0.03 -0.09 6 1 0.06 0.21 0.08 -0.08 0.06 0.25 0.26 -0.04 -0.15 7 1 -0.09 0.31 0.15 0.17 -0.13 0.17 0.04 0.13 -0.07 8 1 0.23 0.07 0.01 0.23 -0.19 0.12 0.19 0.00 -0.14 9 6 0.06 -0.07 -0.12 -0.09 -0.14 -0.04 -0.09 0.04 -0.11 10 1 0.21 0.06 -0.01 -0.13 -0.20 -0.02 -0.18 0.00 -0.28 11 1 0.07 -0.20 -0.29 -0.06 -0.05 0.15 -0.15 0.08 -0.18 12 1 0.14 -0.07 -0.16 -0.17 -0.24 -0.08 -0.06 0.26 0.04 13 6 0.10 0.08 -0.04 -0.09 0.13 -0.05 0.04 0.00 0.16 14 1 0.15 0.19 -0.14 -0.05 0.07 0.16 0.09 -0.02 0.32 15 1 0.15 0.19 -0.17 -0.18 0.25 -0.10 -0.05 0.16 0.06 16 1 0.28 -0.03 0.17 -0.14 0.20 -0.03 0.03 0.05 0.22 17 7 -0.14 -0.05 -0.01 0.01 -0.01 -0.15 0.05 -0.14 0.01 10 11 12 A A A Frequencies -- 735.8444 939.5368 940.1182 Red. masses -- 4.0083 2.6864 2.6869 Frc consts -- 1.2787 1.3972 1.3992 IR Inten -- 0.0000 21.6869 21.8017 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.15 -0.10 0.02 -0.03 -0.05 0.08 0.11 -0.08 2 1 0.18 0.14 -0.08 -0.31 -0.16 0.20 0.07 -0.05 0.06 3 1 0.19 0.13 -0.09 0.24 0.23 -0.03 -0.04 -0.12 0.10 4 1 0.18 0.14 -0.10 0.05 0.14 0.05 0.34 0.20 -0.14 5 6 -0.20 0.15 0.08 -0.15 0.08 0.02 0.10 -0.12 -0.08 6 1 -0.18 0.15 0.07 -0.16 0.21 0.11 0.05 0.04 0.06 7 1 -0.19 0.14 0.08 -0.13 0.14 0.14 0.02 0.07 0.06 8 1 -0.18 0.15 0.08 0.18 -0.08 0.00 0.32 -0.21 -0.11 9 6 -0.09 -0.16 -0.19 0.10 0.13 0.15 -0.02 0.08 0.08 10 1 -0.07 -0.16 -0.18 -0.06 0.01 0.00 0.20 0.25 0.30 11 1 -0.09 -0.15 -0.17 0.06 0.18 0.16 0.05 -0.14 -0.11 12 1 -0.09 -0.15 -0.18 0.03 0.11 0.17 0.07 -0.10 -0.09 13 6 0.09 -0.14 0.20 0.02 -0.07 0.00 -0.01 -0.08 0.11 14 1 0.09 -0.14 0.19 0.13 -0.11 0.32 0.04 0.11 -0.14 15 1 0.09 -0.12 0.19 -0.15 0.25 -0.21 0.09 0.04 -0.04 16 1 0.08 -0.13 0.19 0.00 0.05 0.13 0.19 -0.22 0.31 17 7 0.00 0.00 0.00 0.02 -0.16 -0.17 -0.23 0.02 -0.04 13 14 15 A A A Frequencies -- 940.5745 1076.1175 1077.4026 Red. masses -- 2.6876 1.1938 1.1941 Frc consts -- 1.4009 0.8145 0.8167 IR Inten -- 21.7327 0.0028 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.09 -0.05 0.03 0.01 0.07 0.00 0.00 0.00 2 1 0.12 0.17 -0.10 0.26 0.25 -0.24 0.00 0.00 0.00 3 1 0.18 0.16 -0.16 -0.12 -0.05 -0.15 0.01 0.01 -0.01 4 1 -0.14 -0.04 0.01 -0.27 -0.27 0.02 -0.02 0.00 0.01 5 6 -0.03 -0.03 0.05 -0.02 -0.01 -0.02 -0.03 0.00 -0.07 6 1 0.28 -0.13 -0.15 -0.04 0.09 0.05 -0.22 0.26 0.19 7 1 -0.27 0.26 0.04 -0.01 0.05 0.07 0.08 0.00 0.16 8 1 0.02 0.09 -0.08 0.13 -0.08 -0.03 0.29 -0.25 -0.01 9 6 -0.01 -0.04 0.05 0.04 0.04 -0.05 0.05 -0.05 0.02 10 1 0.01 0.07 -0.10 -0.11 -0.19 0.01 -0.16 -0.14 -0.32 11 1 -0.12 -0.13 -0.30 0.11 0.21 0.35 -0.11 0.12 -0.04 12 1 0.16 0.28 0.21 -0.20 -0.19 -0.11 0.02 0.27 0.26 13 6 -0.10 0.09 -0.15 -0.05 -0.04 0.00 -0.02 0.05 0.05 14 1 -0.04 0.16 -0.15 0.08 0.15 -0.05 -0.14 0.12 -0.35 15 1 -0.04 0.15 -0.23 0.01 0.18 -0.23 0.20 -0.25 0.21 16 1 0.09 -0.02 0.07 0.16 -0.13 0.30 0.05 -0.14 -0.10 17 7 -0.04 -0.17 0.16 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.7476 1183.7193 1184.2105 Red. masses -- 1.1943 1.3055 1.3051 Frc consts -- 0.8173 1.0777 1.0783 IR Inten -- 0.0019 0.0007 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.01 0.02 0.02 0.08 -0.05 0.06 0.00 2 1 -0.24 0.04 0.04 0.23 0.21 -0.18 0.17 -0.06 0.00 3 1 0.28 0.31 -0.18 -0.12 -0.07 -0.11 -0.22 -0.23 0.16 4 1 -0.27 -0.03 0.16 -0.18 -0.22 0.01 0.24 0.05 -0.14 5 6 0.04 0.06 -0.02 -0.02 0.01 -0.08 0.05 0.07 0.00 6 1 -0.27 0.01 0.07 -0.23 0.22 0.16 -0.17 -0.05 0.01 7 1 0.30 -0.32 -0.11 0.13 -0.06 0.11 0.23 -0.25 -0.13 8 1 -0.23 0.00 0.16 0.19 -0.22 0.02 -0.24 0.06 0.14 9 6 -0.04 0.01 0.01 -0.07 -0.02 0.05 0.04 -0.06 0.04 10 1 0.11 0.14 0.13 0.14 0.22 0.10 -0.08 -0.07 -0.26 11 1 0.01 -0.14 -0.12 -0.07 -0.24 -0.27 -0.13 0.05 -0.12 12 1 0.07 -0.04 -0.07 0.17 0.06 0.00 0.07 0.25 0.25 13 6 -0.05 -0.01 0.02 0.07 -0.02 -0.04 -0.04 -0.07 -0.03 14 1 0.00 0.16 -0.18 0.06 -0.20 0.28 0.12 0.06 0.11 15 1 0.10 0.03 -0.08 -0.17 0.06 0.00 -0.08 0.23 -0.27 16 1 0.15 -0.16 0.18 -0.14 0.21 -0.13 0.08 -0.04 0.27 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1304.6039 1305.2655 1306.0934 Red. masses -- 2.0684 2.0729 2.0723 Frc consts -- 2.0742 2.0808 2.0828 IR Inten -- 1.0824 1.0933 1.0994 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.00 0.01 0.00 0.10 0.05 0.06 0.02 2 1 -0.26 0.13 -0.02 0.17 0.23 -0.18 0.12 0.08 -0.03 3 1 0.22 0.21 -0.19 -0.13 -0.02 -0.22 -0.13 -0.12 -0.06 4 1 -0.26 0.01 0.21 -0.14 -0.26 -0.01 -0.07 -0.15 -0.06 5 6 0.05 -0.05 0.01 0.01 -0.02 0.10 0.07 0.08 0.01 6 1 0.05 -0.05 0.01 0.25 -0.23 -0.15 -0.22 -0.19 -0.04 7 1 -0.07 0.08 -0.04 -0.21 0.06 -0.19 0.20 -0.22 -0.20 8 1 -0.07 0.08 -0.04 -0.10 0.27 -0.10 -0.28 0.05 0.20 9 6 0.08 -0.07 0.00 -0.01 -0.03 0.09 0.06 0.06 -0.01 10 1 -0.11 -0.16 -0.29 0.03 0.15 -0.16 -0.12 -0.19 0.02 11 1 -0.15 0.26 0.01 -0.14 -0.10 -0.26 0.09 0.13 0.16 12 1 -0.11 0.18 0.26 0.19 0.12 0.10 -0.19 -0.13 -0.03 13 6 0.07 -0.06 -0.02 -0.01 0.01 0.08 0.07 0.08 0.01 14 1 0.09 -0.16 0.22 -0.08 0.09 -0.22 -0.18 -0.22 -0.03 15 1 -0.24 0.13 -0.04 0.16 -0.05 0.04 -0.04 -0.19 0.30 16 1 -0.14 0.23 -0.01 0.03 -0.15 -0.07 -0.09 0.07 -0.33 17 7 -0.17 0.15 0.01 0.01 0.02 -0.22 -0.15 -0.17 -0.02 22 23 24 A A A Frequencies -- 1453.5342 1454.6128 1456.2234 Red. masses -- 1.1440 1.1439 1.1441 Frc consts -- 1.4241 1.4260 1.4294 IR Inten -- 5.4848 5.4400 5.5289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 2 1 0.33 0.18 -0.33 -0.03 -0.04 0.05 0.01 0.02 -0.03 3 1 0.25 0.40 -0.13 -0.02 -0.04 0.04 0.03 0.05 -0.01 4 1 0.46 0.20 -0.04 -0.04 -0.01 0.01 0.03 0.03 0.01 5 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.05 0.03 6 1 0.05 -0.06 -0.08 -0.05 0.05 0.06 0.31 -0.20 -0.29 7 1 0.07 -0.11 -0.02 -0.03 0.06 0.03 0.24 -0.39 -0.08 8 1 0.09 -0.06 0.02 -0.06 0.02 0.00 0.43 -0.18 -0.03 9 6 -0.01 -0.01 -0.02 0.02 0.05 0.05 0.02 0.03 0.04 10 1 0.08 0.04 0.10 -0.25 -0.18 -0.23 -0.18 -0.13 -0.19 11 1 0.02 0.06 0.14 -0.01 -0.18 -0.33 -0.03 -0.10 -0.25 12 1 0.02 0.12 0.06 -0.09 -0.33 -0.18 -0.08 -0.23 -0.12 13 6 0.02 -0.02 0.03 0.02 -0.04 0.06 -0.01 0.01 -0.03 14 1 -0.03 0.06 -0.21 -0.02 0.15 -0.39 0.02 -0.06 0.17 15 1 -0.07 0.17 -0.10 -0.10 0.34 -0.23 0.02 -0.13 0.09 16 1 -0.15 0.08 -0.16 -0.26 0.15 -0.27 0.10 -0.04 0.13 17 7 -0.02 -0.02 0.02 0.02 0.00 0.03 -0.02 0.03 0.01 25 26 27 A A A Frequencies -- 1486.5069 1487.0843 1487.6363 Red. masses -- 1.0441 1.0436 1.0436 Frc consts -- 1.3593 1.3597 1.3607 IR Inten -- 0.0180 0.0065 0.0180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 0.01 2 1 0.19 0.03 -0.15 -0.27 0.30 -0.14 -0.06 0.04 0.00 3 1 0.13 -0.06 0.40 -0.17 -0.19 -0.09 -0.04 -0.01 -0.07 4 1 -0.23 0.21 0.23 0.09 0.26 0.16 0.06 0.01 -0.01 5 6 0.01 0.01 0.00 0.02 0.03 -0.01 -0.01 0.00 -0.03 6 1 -0.12 -0.13 -0.04 -0.17 -0.30 -0.15 0.26 0.06 -0.09 7 1 -0.08 0.08 -0.05 -0.11 0.20 0.04 0.17 0.04 0.39 8 1 0.04 -0.10 0.07 0.02 -0.28 0.25 -0.24 -0.09 0.17 9 6 -0.02 -0.02 0.02 -0.01 0.01 0.00 0.02 -0.02 0.01 10 1 0.05 0.24 -0.33 -0.08 -0.07 -0.04 0.16 0.17 0.01 11 1 -0.04 0.14 0.18 0.13 -0.12 0.08 -0.25 0.25 -0.14 12 1 0.27 -0.14 -0.20 0.15 0.06 -0.04 -0.25 -0.15 0.03 13 6 0.02 0.02 0.01 -0.03 -0.01 0.00 -0.01 0.02 0.02 14 1 -0.21 -0.23 -0.06 0.19 0.17 0.16 -0.08 -0.16 0.17 15 1 -0.16 0.13 -0.02 0.30 -0.07 -0.09 0.21 0.14 -0.20 16 1 0.14 -0.18 -0.02 -0.12 0.04 -0.14 0.07 -0.29 -0.29 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.9607 1502.3133 1510.8349 Red. masses -- 1.0343 1.0345 1.1762 Frc consts -- 1.3748 1.3757 1.5818 IR Inten -- 0.0323 0.0018 0.0425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.02 0.01 0.05 0.03 -0.02 2 1 0.25 -0.10 -0.05 0.11 -0.25 0.18 -0.19 -0.08 0.18 3 1 0.16 0.05 0.31 0.08 0.16 -0.08 -0.14 -0.24 0.07 4 1 -0.21 0.03 0.10 -0.01 -0.28 -0.20 -0.25 -0.09 0.03 5 6 0.01 0.00 0.02 0.01 0.02 -0.01 -0.05 0.04 0.02 6 1 -0.24 -0.08 0.06 -0.09 -0.25 -0.14 0.20 -0.11 -0.18 7 1 -0.15 0.00 -0.30 -0.07 0.16 0.08 0.15 -0.26 -0.06 8 1 0.20 0.02 -0.10 0.00 -0.25 0.22 0.27 -0.10 -0.03 9 6 0.02 0.00 -0.01 0.00 -0.02 0.01 -0.02 -0.04 -0.04 10 1 0.09 -0.02 0.22 0.15 0.27 -0.17 0.18 0.11 0.18 11 1 -0.15 0.07 -0.21 -0.19 0.26 0.04 0.02 0.11 0.26 12 1 -0.33 -0.01 0.14 -0.01 -0.17 -0.10 0.07 0.26 0.13 13 6 -0.02 0.00 0.01 0.00 -0.02 -0.01 0.02 -0.03 0.05 14 1 0.16 0.10 0.20 0.17 0.24 -0.07 -0.03 0.07 -0.26 15 1 0.33 -0.03 -0.13 0.00 -0.14 0.11 -0.05 0.25 -0.17 16 1 -0.09 -0.03 -0.21 -0.14 0.27 0.13 -0.18 0.07 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.1982 1531.9270 1532.2191 Red. masses -- 1.0582 1.0582 1.0579 Frc consts -- 1.4618 1.4632 1.4633 IR Inten -- 53.3161 53.4982 53.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 2 1 0.14 0.11 -0.17 0.10 0.00 -0.06 0.27 -0.28 0.12 3 1 0.06 -0.10 0.31 0.05 -0.03 0.17 0.20 0.21 0.11 4 1 -0.18 0.20 0.22 -0.12 0.05 0.09 -0.15 -0.25 -0.11 5 6 -0.02 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 6 1 0.31 0.22 0.01 0.02 -0.23 -0.18 0.13 -0.03 -0.08 7 1 0.21 -0.12 0.26 -0.03 0.19 0.22 0.07 0.04 0.20 8 1 -0.23 0.13 -0.02 -0.09 -0.25 0.27 -0.12 -0.07 0.11 9 6 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 0.01 0.00 10 1 0.01 0.04 -0.03 -0.02 -0.21 0.34 -0.21 -0.22 -0.05 11 1 -0.01 0.04 0.03 0.02 -0.15 -0.22 0.28 -0.27 0.15 12 1 0.03 -0.02 -0.02 -0.27 0.15 0.22 0.28 0.19 0.00 13 6 -0.01 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 14 1 0.23 0.30 -0.03 -0.14 -0.08 -0.21 0.04 -0.04 0.18 15 1 0.09 -0.21 0.13 -0.30 0.02 0.13 0.21 0.04 -0.13 16 1 -0.18 0.30 0.10 0.09 0.03 0.22 -0.01 -0.12 -0.19 17 7 -0.02 -0.04 -0.03 0.03 0.02 -0.04 -0.04 0.03 -0.01 34 35 36 A A A Frequencies -- 3089.2604 3089.4651 3089.6702 Red. masses -- 1.0302 1.0303 1.0303 Frc consts -- 5.7930 5.7939 5.7948 IR Inten -- 1.0500 1.0542 1.0583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.15 0.29 0.34 0.05 0.10 0.12 0.01 0.01 0.01 3 1 0.34 -0.29 -0.14 0.12 -0.10 -0.05 0.00 0.00 0.00 4 1 -0.17 0.25 -0.36 -0.07 0.09 -0.14 -0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 6 1 0.03 -0.05 0.08 0.06 -0.09 0.14 0.15 -0.24 0.36 7 1 0.06 0.05 -0.03 0.13 0.10 -0.07 0.32 0.26 -0.16 8 1 -0.04 -0.06 -0.07 -0.07 -0.12 -0.14 -0.16 -0.27 -0.32 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.02 10 1 -0.04 0.03 0.02 -0.28 0.21 0.11 0.26 -0.20 -0.10 11 1 0.03 0.02 -0.02 0.27 0.20 -0.14 -0.26 -0.19 0.14 12 1 0.02 -0.03 0.04 0.12 -0.20 0.27 -0.11 0.19 -0.26 13 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.00 -0.01 14 1 -0.23 0.18 0.10 0.27 -0.22 -0.12 0.07 -0.06 -0.03 15 1 -0.11 -0.21 -0.22 0.12 0.24 0.26 0.04 0.07 0.08 16 1 0.23 0.17 -0.11 -0.29 -0.21 0.13 -0.08 -0.06 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3097.8278 3190.5698 3190.7647 Red. masses -- 1.0325 1.1089 1.1090 Frc consts -- 5.8377 6.6508 6.6521 IR Inten -- 0.0002 0.0021 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 -0.03 -0.05 0.01 -0.01 0.01 2 1 0.09 0.17 0.21 0.16 0.30 0.36 -0.01 -0.02 -0.02 3 1 0.21 -0.17 -0.09 -0.18 0.14 0.06 -0.08 0.07 0.04 4 1 -0.10 0.15 -0.22 0.09 -0.14 0.19 -0.05 0.07 -0.11 5 6 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.03 -0.01 -0.06 6 1 -0.10 0.16 -0.23 -0.03 0.05 -0.07 0.14 -0.24 0.34 7 1 -0.21 -0.17 0.11 -0.06 -0.05 0.03 0.06 0.05 -0.04 8 1 0.11 0.18 0.21 -0.06 -0.10 -0.12 0.18 0.32 0.36 9 6 0.01 0.01 0.02 -0.04 -0.01 0.03 0.02 -0.02 0.01 10 1 0.22 -0.17 -0.08 0.23 -0.18 -0.09 -0.18 0.14 0.07 11 1 -0.21 -0.16 0.11 0.34 0.26 -0.18 -0.02 -0.02 0.01 12 1 -0.09 0.16 -0.21 -0.06 0.09 -0.13 -0.07 0.12 -0.16 13 6 -0.01 0.01 -0.02 0.03 0.03 0.01 0.00 0.05 0.03 14 1 0.21 -0.17 -0.09 0.01 0.00 0.00 0.28 -0.21 -0.12 15 1 0.10 0.18 0.20 -0.11 -0.22 -0.25 -0.16 -0.31 -0.34 16 1 -0.22 -0.16 0.10 -0.27 -0.19 0.13 -0.09 -0.06 0.05 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3191.0603 3191.6757 3192.3520 Red. masses -- 1.1089 1.1100 1.1098 Frc consts -- 6.6527 6.6620 6.6639 IR Inten -- 0.0059 0.0055 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 0.00 -0.03 -0.04 0.03 -0.02 0.01 2 1 0.00 0.02 0.02 0.13 0.24 0.29 -0.01 -0.02 -0.02 3 1 0.35 -0.29 -0.15 -0.20 0.16 0.07 -0.19 0.16 0.08 4 1 0.18 -0.27 0.39 0.05 -0.07 0.09 -0.10 0.15 -0.22 5 6 -0.02 -0.03 0.02 0.02 0.01 0.03 -0.02 -0.04 0.02 6 1 -0.09 0.14 -0.22 -0.08 0.13 -0.20 -0.10 0.15 -0.24 7 1 0.27 0.21 -0.13 -0.02 -0.02 0.02 0.34 0.27 -0.17 8 1 0.03 0.04 0.06 -0.10 -0.17 -0.20 0.05 0.09 0.11 9 6 0.04 -0.01 0.00 0.04 0.01 -0.03 -0.02 0.05 -0.03 10 1 -0.25 0.19 0.09 -0.22 0.18 0.08 0.20 -0.15 -0.08 11 1 -0.13 -0.10 0.07 -0.29 -0.22 0.16 -0.18 -0.12 0.09 12 1 -0.04 0.08 -0.11 0.04 -0.06 0.08 0.17 -0.28 0.39 13 6 0.03 0.01 0.00 -0.05 0.01 0.03 0.03 0.02 0.00 14 1 -0.09 0.08 0.04 0.35 -0.28 -0.16 -0.05 0.05 0.03 15 1 -0.05 -0.10 -0.11 -0.05 -0.08 -0.09 -0.07 -0.14 -0.15 16 1 -0.21 -0.16 0.10 0.25 0.19 -0.11 -0.22 -0.16 0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3196.5787 3196.8134 3197.1547 Red. masses -- 1.1088 1.1088 1.1087 Frc consts -- 6.6754 6.6762 6.6774 IR Inten -- 0.7844 0.7854 0.7772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.02 -0.02 0.00 -0.03 0.03 -0.01 2 1 0.16 0.31 0.36 0.04 0.06 0.08 -0.02 -0.03 -0.04 3 1 -0.13 0.11 0.04 -0.19 0.15 0.08 0.26 -0.22 -0.11 4 1 0.12 -0.17 0.24 -0.04 0.06 -0.10 0.11 -0.17 0.25 5 6 -0.03 -0.02 -0.04 0.02 0.03 -0.01 0.02 0.04 -0.03 6 1 0.09 -0.16 0.23 0.06 -0.09 0.14 0.11 -0.17 0.26 7 1 0.12 0.10 -0.07 -0.27 -0.21 0.14 -0.28 -0.22 0.13 8 1 0.16 0.28 0.33 -0.06 -0.10 -0.12 -0.02 -0.03 -0.05 9 6 0.00 0.01 -0.01 0.05 0.00 -0.02 -0.02 0.05 -0.03 10 1 0.05 -0.03 -0.02 -0.29 0.22 0.11 0.23 -0.17 -0.10 11 1 -0.06 -0.04 0.03 -0.27 -0.21 0.14 -0.16 -0.11 0.08 12 1 0.06 -0.09 0.13 0.00 0.00 -0.01 0.18 -0.29 0.40 13 6 -0.01 -0.04 -0.02 0.06 0.00 -0.03 0.00 0.02 0.02 14 1 -0.17 0.13 0.07 -0.34 0.27 0.15 0.12 -0.09 -0.05 15 1 0.13 0.25 0.28 0.01 0.00 -0.01 -0.08 -0.15 -0.16 16 1 0.13 0.09 -0.06 -0.35 -0.26 0.16 -0.07 -0.05 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.81057 390.81990 390.83152 X 0.99982 -0.01140 -0.01529 Y 0.01085 0.99930 -0.03592 Z 0.01569 0.03575 0.99924 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22163 0.22162 0.22161 Rotational constants (GHZ): 4.61794 4.61783 4.61770 Zero-point vibrational energy 431066.1 (Joules/Mol) 103.02727 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 269.44 414.82 416.96 422.34 519.20 (Kelvin) 520.29 654.85 654.95 656.63 1058.71 1351.78 1352.62 1353.28 1548.29 1550.14 1550.64 1703.11 1703.81 1877.03 1877.98 1879.17 2091.31 2092.86 2095.18 2138.75 2139.58 2140.37 2160.98 2161.49 2173.75 2203.05 2204.10 2204.52 4444.75 4445.05 4445.34 4457.08 4590.51 4590.79 4591.22 4592.10 4593.08 4599.16 4599.50 4599.99 Zero-point correction= 0.164184 (Hartree/Particle) Thermal correction to Energy= 0.170819 Thermal correction to Enthalpy= 0.171763 Thermal correction to Gibbs Free Energy= 0.135274 Sum of electronic and zero-point Energies= -214.017094 Sum of electronic and thermal Energies= -214.010459 Sum of electronic and thermal Enthalpies= -214.009515 Sum of electronic and thermal Free Energies= -214.046004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.191 24.837 76.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.413 18.875 12.381 Vibration 1 0.632 1.857 2.255 Vibration 2 0.685 1.695 1.484 Vibration 3 0.686 1.693 1.475 Vibration 4 0.688 1.686 1.453 Vibration 5 0.735 1.553 1.118 Vibration 6 0.736 1.551 1.115 Vibration 7 0.813 1.350 0.780 Vibration 8 0.814 1.349 0.780 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.600450D-62 -62.221523 -143.270351 Total V=0 0.198563D+14 13.297899 30.619545 Vib (Bot) 0.273847D-74 -74.562492 -171.686482 Vib (Bot) 1 0.106977D+01 0.029291 0.067445 Vib (Bot) 2 0.663896D+00 -0.177900 -0.409630 Vib (Bot) 3 0.659950D+00 -0.180489 -0.415591 Vib (Bot) 4 0.650215D+00 -0.186943 -0.430453 Vib (Bot) 5 0.507629D+00 -0.294453 -0.678004 Vib (Bot) 6 0.506318D+00 -0.295577 -0.680591 Vib (Bot) 7 0.375198D+00 -0.425740 -0.980302 Vib (Bot) 8 0.375120D+00 -0.425830 -0.980510 Vib (Bot) 9 0.373800D+00 -0.427361 -0.984036 Vib (V=0) 0.905588D+01 0.956931 2.203415 Vib (V=0) 1 0.168085D+01 0.225529 0.519301 Vib (V=0) 2 0.133112D+01 0.124217 0.286019 Vib (V=0) 3 0.132797D+01 0.123188 0.283652 Vib (V=0) 4 0.132023D+01 0.120650 0.277807 Vib (V=0) 5 0.121252D+01 0.083690 0.192703 Vib (V=0) 6 0.121159D+01 0.083355 0.191932 Vib (V=0) 7 0.112512D+01 0.051198 0.117888 Vib (V=0) 8 0.112507D+01 0.051180 0.117847 Vib (V=0) 9 0.112428D+01 0.050875 0.117143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874606D+05 4.941813 11.378944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090548 0.000071229 0.000032590 2 1 -0.000061674 -0.000065627 0.000088671 3 1 -0.000119030 0.000026119 -0.000065832 4 1 0.000033930 -0.000037811 -0.000114852 5 6 -0.000131170 0.000065697 -0.000068874 6 1 0.000057034 -0.000079012 -0.000077474 7 1 0.000077025 0.000074234 0.000047986 8 1 0.000013816 -0.000093593 0.000113708 9 6 -0.000022206 0.000006684 0.000053616 10 1 -0.000086282 0.000048213 -0.000019595 11 1 0.000109538 0.000064072 0.000041606 12 1 0.000033522 -0.000097749 -0.000054725 13 6 0.000043663 -0.000153192 -0.000114183 14 1 -0.000098819 0.000090435 -0.000019530 15 1 -0.000056220 -0.000025809 0.000123079 16 1 0.000091817 0.000094791 0.000050474 17 7 0.000024506 0.000011321 -0.000016665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153192 RMS 0.000074677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00134 0.00336 0.00340 0.00348 0.01071 Eigenvalues --- 0.01076 0.01705 0.01708 0.01717 0.05296 Eigenvalues --- 0.06367 0.06383 0.06389 0.06864 0.06871 Eigenvalues --- 0.06872 0.07904 0.07912 0.10815 0.10820 Eigenvalues --- 0.10821 0.11208 0.11212 0.11215 0.13245 Eigenvalues --- 0.13249 0.19549 0.19560 0.19582 0.23923 Eigenvalues --- 0.42186 0.42205 0.42233 0.61838 0.67065 Eigenvalues --- 0.67070 0.67081 0.77992 0.77998 0.78008 Eigenvalues --- 0.90678 0.90709 0.90739 0.94207 0.94220 Angle between quadratic step and forces= 70.42 degrees. Linear search not attempted -- first point. TrRot= -0.000036 -0.000015 0.000003 -0.000003 -0.000018 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.11659 0.00009 0.00000 -0.00019 -0.00021 -2.11680 Y1 -1.59416 0.00007 0.00000 0.00005 0.00005 -1.59412 Z1 -1.05574 0.00003 0.00000 -0.00060 -0.00064 -1.05638 X2 -2.80082 -0.00006 0.00000 -0.00041 -0.00047 -2.80129 Y2 -2.85671 -0.00007 0.00000 -0.00079 -0.00079 -2.85750 Z2 0.42086 0.00009 0.00000 -0.00093 -0.00098 0.41988 X3 -3.63618 -0.00012 0.00000 -0.00096 -0.00097 -3.63715 Y3 -0.35373 0.00003 0.00000 -0.00035 -0.00034 -0.35408 Z3 -1.68403 -0.00007 0.00000 -0.00070 -0.00076 -1.68479 X4 -1.39763 0.00003 0.00000 0.00016 0.00015 -1.39748 Y4 -2.69024 -0.00004 0.00000 0.00090 0.00089 -2.68935 Z4 -2.64455 -0.00011 0.00000 -0.00147 -0.00149 -2.64605 X5 2.11989 -0.00013 0.00000 -0.00006 -0.00012 2.11977 Y5 -1.69460 0.00007 0.00000 0.00001 -0.00001 -1.69462 Z5 0.87770 -0.00007 0.00000 -0.00003 0.00001 0.87772 X6 2.80642 0.00006 0.00000 -0.00053 -0.00057 2.80585 Y6 -2.78918 -0.00008 0.00000 -0.00128 -0.00131 -2.79049 Z6 -0.72639 -0.00008 0.00000 0.00021 0.00027 -0.72613 X7 3.63716 0.00008 0.00000 0.00053 0.00046 3.63761 Y7 -0.52622 0.00007 0.00000 0.00084 0.00080 -0.52541 Z7 1.63622 0.00005 0.00000 -0.00155 -0.00148 1.63474 X8 1.40319 0.00001 0.00000 0.00159 0.00149 1.40468 Y8 -2.95706 -0.00009 0.00000 0.00057 0.00055 -2.95652 Z8 2.33891 0.00011 0.00000 0.00179 0.00182 2.34073 X9 0.96645 -0.00002 0.00000 0.00024 0.00025 0.96669 Y9 1.75987 0.00001 0.00000 0.00002 0.00000 1.75987 Z9 -2.02595 0.00005 0.00000 0.00030 0.00032 -2.02564 X10 -0.57719 -0.00009 0.00000 0.00020 0.00022 -0.57697 Y10 2.97439 0.00005 0.00000 0.00048 0.00047 2.97486 Z10 -2.64619 -0.00002 0.00000 0.00042 0.00041 -2.64578 X11 2.49278 0.00011 0.00000 0.00114 0.00114 2.49392 Y11 2.90136 0.00006 0.00000 -0.00049 -0.00052 2.90084 Z11 -1.24505 0.00004 0.00000 0.00021 0.00026 -1.24479 X12 1.66158 0.00003 0.00000 -0.00026 -0.00022 1.66136 Y12 0.63836 -0.00010 0.00000 -0.00092 -0.00094 0.63741 Z12 -3.60759 -0.00005 0.00000 0.00036 0.00039 -3.60719 X13 -0.96973 0.00004 0.00000 -0.00010 -0.00017 -0.96991 Y13 1.52890 -0.00015 0.00000 -0.00013 -0.00013 1.52876 Z13 2.20399 -0.00011 0.00000 0.00019 0.00018 2.20417 X14 -2.49824 -0.00010 0.00000 -0.00099 -0.00103 -2.49927 Y14 2.74526 0.00009 0.00000 -0.00037 -0.00037 2.74489 Z14 1.55077 -0.00002 0.00000 0.00059 0.00055 1.55132 X15 -1.66283 -0.00006 0.00000 0.00062 0.00052 -1.66230 Y15 0.24175 -0.00003 0.00000 0.00064 0.00063 0.24238 Z15 3.65500 0.00012 0.00000 0.00171 0.00168 3.65667 X16 0.57157 0.00009 0.00000 -0.00009 -0.00016 0.57141 Y16 2.67222 0.00009 0.00000 0.00118 0.00116 2.67338 Z16 2.95222 0.00005 0.00000 -0.00070 -0.00069 2.95153 X17 0.00002 0.00002 0.00000 -0.00027 -0.00031 -0.00029 Y17 -0.00003 0.00001 0.00000 -0.00012 -0.00013 -0.00016 Z17 -0.00002 -0.00002 0.00000 0.00015 0.00015 0.00013 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-4.782800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-012|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| FEG17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||N(CH3)4 frequency and MOs||1,1|C,-1.120051,-0.843595,-0.55867 6|H,-1.482132,-1.511706,0.222708|H,-1.924181,-0.187188,-0.891151|H,-0. 739596,-1.423615,-1.399438|C,1.121797,-0.896746,0.46446|H,1.485092,-1. 47597,-0.38439|H,1.9247,-0.278463,0.865848|H,0.742536,-1.56481,1.23769 7|C,0.511422,0.931283,-1.072089|H,-0.305437,1.57398,-1.400303|H,1.3191 24,1.535334,-0.658852|H,0.879272,0.337805,-1.909054|C,-0.513161,0.8090 58,1.166301|H,-1.322011,1.452729,0.820632|H,-0.87993,0.12793,1.934141| H,0.302461,1.414076,1.562248|N,0.00001,-0.000014,-0.00001||Version=EM6 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THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 11:51:38 2019.