Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sbs17\Documents\Yr 2\inorganic chem comp lab\3rdyearla b\sbs17_nch34+_freq-1.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+ optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.0888 0.54599 -1.40453 H 0.78239 1.38705 -1.41303 H 0.44819 -0.24153 -2.06722 H -0.90193 0.87535 -1.71834 C 1.36604 -0.46019 0.44827 H 2.04957 0.38879 0.42521 H 1.29104 -0.85221 1.46277 H 1.71553 -1.23988 -0.22881 C -0.49703 1.08066 0.92945 H -1.48314 1.40578 0.5972 H -0.55761 0.67649 1.94014 H 0.20108 1.91759 0.90281 C -0.95782 -1.16647 0.02681 H -1.94035 -0.82384 -0.29838 H -0.59011 -1.94062 -0.64699 H -1.01473 -1.55303 1.04458 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 0.088799 0.545991 -1.404534 2 1 0 0.782385 1.387052 -1.413026 3 1 0 0.448188 -0.241532 -2.067224 4 1 0 -0.901934 0.875353 -1.718341 5 6 0 1.366044 -0.460185 0.448271 6 1 0 2.049569 0.388794 0.425210 7 1 0 1.291042 -0.852205 1.462770 8 1 0 1.715532 -1.239882 -0.228809 9 6 0 -0.497026 1.080662 0.929453 10 1 0 -1.483138 1.405779 0.597197 11 1 0 -0.557614 0.676486 1.940136 12 1 0 0.201081 1.917590 0.902808 13 6 0 -0.957815 -1.166467 0.026807 14 1 0 -1.940353 -0.823835 -0.298377 15 1 0 -0.590112 -1.940619 -0.646988 16 1 0 -1.014728 -1.553028 1.044575 17 7 0 0.000011 0.000006 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090191 0.000000 3 H 1.090188 1.786603 0.000000 4 H 1.090186 1.786612 1.786612 0.000000 5 C 2.465082 2.686516 2.686631 3.409046 0.000000 6 H 2.686502 2.445687 3.028854 3.680071 1.090185 7 H 3.409072 3.680110 3.680242 4.232383 1.090190 8 H 2.686621 3.028847 2.445942 3.680225 1.090186 9 C 2.465068 2.686629 3.409061 2.686432 2.465112 10 H 2.686475 3.028852 3.680053 2.445581 3.409082 11 H 3.409061 3.680244 4.232414 3.680022 2.686660 12 H 2.686581 2.445909 3.680212 3.028749 2.686551 13 C 2.465086 3.409087 2.686506 2.686576 2.465114 14 H 2.686534 3.680186 3.028700 2.445782 3.409103 15 H 2.686638 3.680211 2.445820 3.028981 2.686601 16 H 3.409074 4.232433 3.680141 3.680144 2.686626 17 N 1.509547 2.129010 2.129006 2.128961 1.509556 6 7 8 9 10 6 H 0.000000 7 H 1.786609 0.000000 8 H 1.786591 1.786596 0.000000 9 C 2.686650 2.686557 3.409092 0.000000 10 H 3.680198 3.680188 4.232410 1.090189 0.000000 11 H 3.029054 2.445875 3.680215 1.090188 1.786602 12 H 2.445859 3.028752 3.680183 1.090189 1.786601 13 C 3.409094 2.686654 2.686543 2.465093 2.686589 14 H 4.232437 3.680266 3.680140 2.686609 2.445869 15 H 3.680175 3.028938 2.445792 3.409101 3.680200 16 H 3.680245 2.445939 3.028843 2.686558 3.028877 17 N 2.128999 2.129010 2.129012 1.509544 2.128981 11 12 13 14 15 11 H 0.000000 12 H 1.786619 0.000000 13 C 2.686534 3.409080 0.000000 14 H 3.028840 3.680217 1.090194 0.000000 15 H 3.680150 4.232450 1.090191 1.786585 0.000000 16 H 2.445755 3.680147 1.090193 1.786624 1.786592 17 N 2.129003 2.128990 1.509572 2.129029 2.129056 16 17 16 H 0.000000 17 N 2.129019 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 -0.079711 0.544292 1.405738 2 1 0 -0.768996 1.388826 1.418622 3 1 0 -0.440082 -0.242417 2.068861 4 1 0 0.914077 0.868176 1.715564 5 6 0 -1.370356 -0.452608 -0.442790 6 1 0 -2.049475 0.399771 -0.415371 7 1 0 -1.301907 -0.843455 -1.458205 8 1 0 -1.720722 -1.231563 0.234690 9 6 0 0.498283 1.079556 -0.930065 10 1 0 1.487511 1.399190 -0.601776 11 1 0 0.552275 0.676620 -1.941616 12 1 0 -0.195462 1.919952 -0.899013 13 6 0 0.951783 -1.171240 -0.032880 14 1 0 1.937493 -0.834062 0.288379 15 1 0 0.583215 -1.944553 0.641406 16 1 0 1.002156 -1.556532 -1.051473 17 7 0 -0.000011 0.000006 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168448 4.6168098 4.6167391 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 213.0769415227 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= 6.02D-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) = -214.181267460 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 1.53D+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 1.64D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.59D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.54D-06 2.71D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.26D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.29D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.32D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69891 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06866 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54823 0.54823 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27489 1.27491 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58811 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63905 1.69269 1.69269 Alpha virt. eigenvalues -- 1.69271 1.82223 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86849 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92354 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47224 2.47832 2.47833 2.47833 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.30965 0.75732 -0.26980 0.49378 2 2S -0.00003 -0.01574 0.03832 -0.01363 0.02421 3 2PX 0.00001 -0.00011 -0.00004 -0.00011 0.00003 4 2PY -0.00010 0.00020 -0.00024 -0.00002 -0.00015 5 2PZ -0.00025 0.00023 -0.00065 0.00026 -0.00034 6 3S -0.00017 0.00567 -0.01312 0.00457 -0.00549 7 3PX 0.00000 0.00102 0.00071 0.00097 -0.00005 8 3PY 0.00002 -0.00120 0.00043 0.00095 0.00002 9 3PZ 0.00006 -0.00023 0.00139 -0.00081 -0.00034 10 4XX 0.00001 0.00270 -0.00665 0.00235 -0.00455 11 4YY 0.00005 0.00276 -0.00665 0.00236 -0.00455 12 4ZZ 0.00024 0.00271 -0.00680 0.00248 -0.00453 13 4XY -0.00001 -0.00007 -0.00003 -0.00001 0.00001 14 4XZ -0.00001 -0.00006 -0.00004 -0.00008 0.00000 15 4YZ 0.00010 0.00009 -0.00007 -0.00007 0.00000 16 2 H 1S -0.00002 0.00013 0.00007 -0.00003 -0.00017 17 2S -0.00004 -0.00008 0.00227 -0.00084 0.00099 18 3PX -0.00001 0.00004 -0.00012 -0.00004 -0.00004 19 3PY 0.00003 -0.00005 0.00007 -0.00009 0.00005 20 3PZ 0.00004 0.00001 -0.00007 0.00005 0.00002 21 3 H 1S -0.00002 -0.00009 0.00003 0.00015 -0.00014 22 2S -0.00004 -0.00116 0.00205 0.00005 0.00113 23 3PX -0.00001 -0.00006 -0.00010 -0.00001 -0.00001 24 3PY 0.00001 0.00009 -0.00013 0.00005 -0.00004 25 3PZ 0.00005 -0.00001 0.00001 -0.00004 0.00005 26 4 H 1S -0.00002 -0.00010 -0.00007 -0.00012 -0.00015 27 2S -0.00004 -0.00123 0.00157 -0.00129 0.00109 28 3PX 0.00001 -0.00008 0.00014 -0.00004 0.00006 29 3PY 0.00002 0.00007 0.00004 -0.00006 0.00001 30 3PZ 0.00005 0.00000 -0.00002 0.00005 0.00003 31 5 C 1S 0.00000 -0.24194 -0.62155 -0.52694 0.51332 32 2S -0.00003 -0.01232 -0.03149 -0.02665 0.02520 33 2PX 0.00024 -0.00026 -0.00049 -0.00045 0.00035 34 2PY 0.00008 0.00006 -0.00018 -0.00021 0.00010 35 2PZ 0.00008 -0.00004 -0.00027 -0.00004 0.00012 36 3S -0.00017 0.00448 0.01092 0.00906 -0.00583 37 3PX -0.00006 0.00106 0.00076 0.00099 0.00021 38 3PY -0.00002 -0.00117 0.00043 0.00096 0.00022 39 3PZ -0.00002 -0.00016 0.00136 -0.00079 0.00004 40 4XX 0.00023 0.00223 0.00552 0.00473 -0.00472 41 4YY 0.00004 0.00208 0.00544 0.00467 -0.00472 42 4ZZ 0.00003 0.00206 0.00551 0.00460 -0.00472 43 4XY 0.00008 -0.00008 0.00004 0.00010 0.00001 44 4XZ 0.00008 0.00002 0.00010 -0.00003 0.00000 45 4YZ 0.00003 -0.00002 0.00006 -0.00003 0.00000 46 6 H 1S -0.00002 0.00013 -0.00005 -0.00005 -0.00016 47 2S -0.00004 0.00012 -0.00179 -0.00159 0.00105 48 3PX -0.00005 0.00003 0.00003 0.00000 -0.00005 49 3PY 0.00000 -0.00005 -0.00011 -0.00012 0.00005 50 3PZ -0.00001 0.00001 -0.00009 0.00005 0.00000 51 7 H 1S -0.00002 -0.00011 0.00009 -0.00009 -0.00015 52 2S -0.00004 -0.00110 -0.00108 -0.00179 0.00113 53 3PX -0.00004 -0.00006 -0.00005 -0.00006 0.00000 54 3PY -0.00002 0.00008 0.00005 -0.00004 -0.00004 55 3PZ -0.00003 0.00001 0.00010 0.00011 -0.00006 56 8 H 1S -0.00002 -0.00008 -0.00009 0.00012 -0.00014 57 2S -0.00004 -0.00096 -0.00200 -0.00071 0.00119 58 3PX -0.00005 -0.00006 -0.00001 0.00000 -0.00003 59 3PY -0.00003 0.00009 0.00004 0.00008 -0.00005 60 3PZ 0.00000 0.00001 -0.00014 -0.00007 0.00003 61 9 C 1S 0.00000 -0.17507 -0.14871 0.79323 0.55140 62 2S -0.00003 -0.00893 -0.00755 0.04019 0.02713 63 2PX -0.00009 -0.00006 -0.00003 -0.00029 -0.00013 64 2PY -0.00019 0.00021 0.00004 -0.00051 -0.00031 65 2PZ 0.00017 -0.00006 -0.00020 0.00044 0.00026 66 3S -0.00017 0.00332 0.00268 -0.01397 -0.00650 67 3PX 0.00002 0.00101 0.00070 0.00099 -0.00016 68 3PY 0.00005 -0.00121 0.00040 0.00100 -0.00009 69 3PZ -0.00004 -0.00015 0.00136 -0.00085 0.00013 70 4XX 0.00004 0.00148 0.00123 -0.00699 -0.00505 71 4YY 0.00014 0.00164 0.00127 -0.00702 -0.00506 72 4ZZ 0.00011 0.00148 0.00143 -0.00701 -0.00505 73 4XY 0.00007 -0.00006 -0.00005 -0.00008 0.00001 74 4XZ -0.00006 0.00003 -0.00002 0.00005 0.00000 75 4YZ -0.00013 -0.00005 -0.00003 0.00008 0.00000 76 10 H 1S -0.00002 -0.00009 -0.00015 -0.00002 -0.00014 77 2S -0.00004 -0.00084 -0.00109 0.00184 0.00126 78 3PX 0.00003 -0.00006 0.00000 0.00012 0.00007 79 3PY 0.00004 0.00008 -0.00002 0.00000 0.00002 80 3PZ -0.00002 0.00002 -0.00007 0.00011 0.00001 81 11 H 1S -0.00002 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0.00001 0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00003 -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 -0.00025 -0.00421 0.00001 0.00000 0.00000 124 2PY -0.00003 -0.00044 0.00001 0.00000 0.00000 125 2PZ -0.00001 -0.00012 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 -0.00002 0.00003 0.00000 127 3PX -0.00309 -0.01047 0.00007 0.00008 0.00000 128 3PY -0.00106 -0.00189 0.00004 -0.00001 0.00000 129 3PZ -0.00003 -0.00024 0.00000 0.00000 0.00000 130 4XX 0.00012 0.00078 0.00000 0.00000 0.00000 131 4YY -0.00002 -0.00034 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 133 4XY 0.00002 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10134 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00032 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 -0.00001 0.00009 117 2S -0.00527 -0.01263 -0.00001 -0.00005 0.00023 118 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 120 3PZ 0.00007 0.00008 0.00000 0.00000 0.00001 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 -0.00017 0.00000 0.00000 0.00000 124 2PY -0.00024 -0.00401 0.00000 0.00001 0.00000 125 2PZ -0.00003 -0.00058 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 0.00000 -0.00002 127 3PX -0.00058 -0.00092 -0.00002 0.00003 -0.00001 128 3PY -0.00343 -0.01052 0.00006 0.00012 -0.00002 129 3PZ -0.00017 -0.00116 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00026 0.00000 0.00000 0.00000 131 4YY 0.00010 0.00050 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00014 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10134 118 3PX 0.00000 0.00000 0.00012 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 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 -0.00006 -0.00088 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00237 0.00000 0.00001 0.00000 125 2PZ -0.00008 -0.00151 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 0.00002 -0.00004 127 3PX -0.00118 -0.00277 0.00001 0.00006 -0.00002 128 3PY -0.00248 -0.00671 0.00007 0.00008 -0.00003 129 3PZ -0.00052 -0.00312 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00019 0.00000 0.00000 0.00000 131 4YY 0.00002 -0.00001 0.00000 0.00000 0.00000 132 4ZZ 0.00001 0.00029 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00021 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 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 0.64211 127 3PX 0.00000 0.18060 128 3PY 0.00000 0.00000 0.18061 129 3PZ 0.00000 0.00000 0.00000 0.18059 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00148 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00008 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00015 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 0.00133 132 4ZZ -0.00010 0.00152 133 4XY 0.00000 0.00000 0.00129 134 4XZ 0.00000 0.00000 0.00000 0.00103 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.76546 4 2PY 0.73908 5 2PZ 0.58624 6 3S 0.60782 7 3PX 0.35012 8 3PY 0.31936 9 3PZ 0.14100 10 4XX -0.00887 11 4YY -0.01066 12 4ZZ -0.00360 13 4XY 0.00814 14 4XZ 0.00459 15 4YZ 0.00999 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00454 19 3PY 0.00583 20 3PZ 0.00149 21 3 H 1S 0.52576 22 2S 0.28076 23 3PX 0.00291 24 3PY 0.00472 25 3PZ 0.00423 26 4 H 1S 0.52577 27 2S 0.28076 28 3PX 0.00682 29 3PY 0.00279 30 3PZ 0.00225 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.59519 34 2PY 0.74740 35 2PZ 0.74820 36 3S 0.60782 37 3PX 0.15143 38 3PY 0.32905 39 3PZ 0.33001 40 4XX -0.00456 41 4YY -0.01074 42 4ZZ -0.00819 43 4XY 0.01052 44 4XZ 0.00537 45 4YZ 0.00721 46 6 H 1S 0.52576 47 2S 0.28076 48 3PX 0.00437 49 3PY 0.00529 50 3PZ 0.00220 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00147 54 3PY 0.00305 55 3PZ 0.00734 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00245 59 3PY 0.00529 60 3PZ 0.00412 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.74345 64 2PY 0.66000 65 2PZ 0.68734 66 3S 0.60784 67 3PX 0.32445 68 3PY 0.22709 69 3PZ 0.25896 70 4XX -0.00870 71 4YY -0.00901 72 4ZZ -0.00719 73 4XY 0.00972 74 4XZ 0.00419 75 4YZ 0.01059 76 10 H 1S 0.52576 77 2S 0.28074 78 3PX 0.00711 79 3PY 0.00255 80 3PZ 0.00220 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00222 84 3PY 0.00224 85 3PZ 0.00740 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00416 89 3PY 0.00578 90 3PZ 0.00192 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.68361 94 2PY 0.64122 95 2PZ 0.76593 96 3S 0.60782 97 3PX 0.25464 98 3PY 0.20516 99 3PZ 0.35070 100 4XX -0.00765 101 4YY -0.00841 102 4ZZ -0.00832 103 4XY 0.01237 104 4XZ 0.00358 105 4YZ 0.00802 106 14 H 1S 0.52576 107 2S 0.28076 108 3PX 0.00714 109 3PY 0.00196 110 3PZ 0.00276 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00228 114 3PY 0.00519 115 3PZ 0.00439 116 16 H 1S 0.52576 117 2S 0.28076 118 3PX 0.00197 119 3PY 0.00276 120 3PZ 0.00714 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88679 127 3PX 0.41432 128 3PY 0.41433 129 3PZ 0.41430 130 4XX -0.00304 131 4YY -0.00405 132 4ZZ -0.00277 133 4XY 0.01167 134 4XZ 0.00911 135 4YZ 0.01112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928644 0.390118 0.390118 0.390111 -0.045907 -0.002988 2 H 0.390118 0.499894 -0.023034 -0.023035 -0.002990 0.003156 3 H 0.390118 -0.023034 0.499902 -0.023037 -0.002988 -0.000389 4 H 0.390111 -0.023035 -0.023037 0.499919 0.003861 0.000010 5 C -0.045907 -0.002990 -0.002988 0.003861 4.928679 0.390115 6 H -0.002988 0.003156 -0.000389 0.000010 0.390115 0.499907 7 H 0.003861 0.000010 0.000010 -0.000192 0.390123 -0.023032 8 H -0.002988 -0.000389 0.003154 0.000010 0.390116 -0.023039 9 C -0.045912 -0.002987 0.003861 -0.002992 -0.045921 -0.002988 10 H -0.002989 -0.000389 0.000010 0.003157 0.003861 0.000010 11 H 0.003861 0.000010 -0.000192 0.000010 -0.002987 -0.000388 12 H -0.002988 0.003154 0.000010 -0.000389 -0.002987 0.003155 13 C -0.045901 0.003860 -0.002988 -0.002988 -0.045909 0.003861 14 H -0.002988 0.000010 -0.000389 0.003155 0.003860 -0.000192 15 H -0.002989 0.000010 0.003155 -0.000388 -0.002988 0.000010 16 H 0.003861 -0.000192 0.000010 0.000010 -0.002987 0.000010 17 N 0.240654 -0.028833 -0.028834 -0.028839 0.240633 -0.028835 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045912 -0.002989 0.003861 -0.002988 2 H 0.000010 -0.000389 -0.002987 -0.000389 0.000010 0.003154 3 H 0.000010 0.003154 0.003861 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002992 0.003157 0.000010 -0.000389 5 C 0.390123 0.390116 -0.045921 0.003861 -0.002987 -0.002987 6 H -0.023032 -0.023039 -0.002988 0.000010 -0.000388 0.003155 7 H 0.499879 -0.023034 -0.002988 0.000010 0.003155 -0.000389 8 H -0.023034 0.499903 0.003861 -0.000192 0.000010 0.000010 9 C -0.002988 0.003861 4.928719 0.390115 0.390115 0.390116 10 H 0.000010 -0.000192 0.390115 0.499889 -0.023038 -0.023030 11 H 0.003155 0.000010 0.390115 -0.023038 0.499894 -0.023031 12 H -0.000389 0.000010 0.390116 -0.023030 -0.023031 0.499878 13 C -0.002987 -0.002988 -0.045900 -0.002989 -0.002987 0.003860 14 H 0.000010 0.000010 -0.002991 0.003155 -0.000389 0.000010 15 H -0.000388 0.003155 0.003860 0.000010 0.000010 -0.000192 16 H 0.003154 -0.000388 -0.002988 -0.000388 0.003154 0.000010 17 N -0.028835 -0.028834 0.240636 -0.028841 -0.028839 -0.028833 13 14 15 16 17 1 C -0.045901 -0.002988 -0.002989 0.003861 0.240654 2 H 0.003860 0.000010 0.000010 -0.000192 -0.028833 3 H -0.002988 -0.000389 0.003155 0.000010 -0.028834 4 H -0.002988 0.003155 -0.000388 0.000010 -0.028839 5 C -0.045909 0.003860 -0.002988 -0.002987 0.240633 6 H 0.003861 -0.000192 0.000010 0.000010 -0.028835 7 H -0.002987 0.000010 -0.000388 0.003154 -0.028835 8 H -0.002988 0.000010 0.003155 -0.000388 -0.028834 9 C -0.045900 -0.002991 0.003860 -0.002988 0.240636 10 H -0.002989 0.003155 0.000010 -0.000388 -0.028841 11 H -0.002987 -0.000389 0.000010 0.003154 -0.028839 12 H 0.003860 0.000010 -0.000192 0.000010 -0.028833 13 C 4.928647 0.390113 0.390120 0.390115 0.240637 14 H 0.390113 0.499907 -0.023038 -0.023032 -0.028828 15 H 0.390120 -0.023038 0.499900 -0.023040 -0.028835 16 H 0.390115 -0.023032 -0.023040 0.499908 -0.028836 17 N 0.240637 -0.028828 -0.028835 -0.028836 6.780604 Mulliken charges: 1 1 C -0.195576 2 H 0.181625 3 H 0.181619 4 H 0.181617 5 C -0.195584 6 H 0.181616 7 H 0.181633 8 H 0.181622 9 C -0.195617 10 H 0.181638 11 H 0.181631 12 H 0.181633 13 C -0.195576 14 H 0.181614 15 H 0.181628 16 H 0.181618 17 N -0.397141 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349285 5 C 0.349286 9 C 0.349285 13 C 0.349284 17 N -0.397141 APT charges: 1 1 C 0.190854 2 H 0.049986 3 H 0.049930 4 H 0.049935 5 C 0.190938 6 H 0.049955 7 H 0.049969 8 H 0.049933 9 C 0.190940 10 H 0.049943 11 H 0.049955 12 H 0.049956 13 C 0.190938 14 H 0.049945 15 H 0.049957 16 H 0.049937 17 N -0.363072 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340705 5 C 0.340795 9 C 0.340795 13 C 0.340777 17 N -0.363072 Electronic spatial extent (au): = 447.1677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8373 YY= -25.8371 ZZ= -25.8376 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0002 ZZ= -0.0003 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5914 YYY= -0.1046 ZZZ= 0.7012 XYY= 0.5888 XXY= -0.6099 XXZ= -0.4029 XZZ= 0.0020 YZZ= 0.7140 YYZ= -0.2986 XYZ= -0.2977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.4039 YYYY= -176.7080 ZZZZ= -171.2214 XXXY= 1.1947 XXXZ= 4.1286 YYYX= -3.2685 YYYZ= -3.5248 ZZZX= -2.0887 ZZZY= 2.8316 XXYY= -55.6038 XXZZ= -61.0877 YYZZ= -56.7792 XXYZ= 0.6927 YYXZ= -2.0400 ZZXY= 2.0731 N-N= 2.130769415227D+02 E-N=-9.116143590749D+02 KE= 2.120109149816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648782 21.960539 2 O -10.414354 15.884855 3 O -10.414351 15.884880 4 O -10.414350 15.884875 5 O -10.414333 15.880990 6 O -1.196360 1.779362 7 O -0.925521 1.425033 8 O -0.925517 1.425039 9 O -0.925515 1.425023 10 O -0.807442 1.477567 11 O -0.698921 1.209692 12 O -0.698918 1.209708 13 O -0.698914 1.209723 14 O -0.622456 1.005179 15 O -0.622453 1.005187 16 O -0.580349 1.123462 17 O -0.580348 1.123462 18 O -0.580346 1.123461 19 O -0.579324 1.322460 20 O -0.579320 1.322477 21 O -0.579320 1.322484 22 V -0.133041 1.098018 23 V -0.068664 1.893968 24 V -0.066643 1.237609 25 V -0.066638 1.237572 26 V -0.066633 1.237565 27 V -0.026333 1.422756 28 V -0.026328 1.422806 29 V -0.026326 1.422790 30 V -0.011609 0.925563 31 V -0.011605 0.925576 32 V -0.004286 1.250522 33 V -0.004285 1.250460 34 V -0.004279 1.250513 35 V 0.038856 1.082408 36 V 0.038860 1.082412 37 V 0.038860 1.082408 38 V 0.291634 1.860469 39 V 0.291639 1.860488 40 V 0.291643 1.860521 41 V 0.296798 1.612231 42 V 0.296803 1.612215 43 V 0.371251 2.561454 44 V 0.448416 1.799534 45 V 0.448420 1.799515 46 V 0.448425 1.799545 47 V 0.548225 2.690077 48 V 0.548228 2.690060 49 V 0.548232 2.690078 50 V 0.624786 2.184300 51 V 0.624792 2.184400 52 V 0.624800 2.184489 53 V 0.678500 2.039229 54 V 0.678511 2.039127 55 V 0.678513 2.039104 56 V 0.679606 2.465216 57 V 0.730012 2.008319 58 V 0.731178 2.542684 59 V 0.731182 2.542688 60 V 0.731189 2.542687 61 V 0.738269 2.409720 62 V 0.738272 2.409715 63 V 0.779144 2.514957 64 V 0.779146 2.514961 65 V 0.779150 2.514945 66 V 1.035910 2.366740 67 V 1.035912 2.366744 68 V 1.274855 2.475792 69 V 1.274885 2.475801 70 V 1.274906 2.475820 71 V 1.302819 2.559889 72 V 1.302823 2.559889 73 V 1.302827 2.559894 74 V 1.588110 3.270681 75 V 1.618691 3.118741 76 V 1.618703 3.118665 77 V 1.618710 3.118549 78 V 1.639041 2.948455 79 V 1.639046 2.948459 80 V 1.692686 3.372096 81 V 1.692694 3.372233 82 V 1.692709 3.372124 83 V 1.822234 2.892493 84 V 1.822243 2.892471 85 V 1.822245 2.892483 86 V 1.836578 2.834226 87 V 1.868470 3.234580 88 V 1.868479 3.234582 89 V 1.868491 3.234610 90 V 1.905962 3.698370 91 V 1.913134 3.202408 92 V 1.913144 3.202404 93 V 1.913145 3.202426 94 V 1.923542 3.138709 95 V 1.923545 3.138711 96 V 2.104994 3.465423 97 V 2.105003 3.465428 98 V 2.105006 3.465428 99 V 2.218187 3.347288 100 V 2.218201 3.347305 101 V 2.218204 3.347312 102 V 2.407165 3.679575 103 V 2.407172 3.679582 104 V 2.441357 3.627555 105 V 2.441372 3.627486 106 V 2.441376 3.627557 107 V 2.472239 3.568488 108 V 2.478315 3.769455 109 V 2.478327 3.769387 110 V 2.478329 3.769339 111 V 2.664016 3.788368 112 V 2.664024 3.788376 113 V 2.664034 3.788386 114 V 2.712545 4.020373 115 V 2.712548 4.020378 116 V 2.752604 4.201470 117 V 2.752607 4.201464 118 V 2.752610 4.201471 119 V 2.959768 4.909457 120 V 3.037562 4.951198 121 V 3.037572 4.951228 122 V 3.037577 4.951232 123 V 3.205192 5.056492 124 V 3.205195 5.056503 125 V 3.205201 5.056500 126 V 3.233212 5.098886 127 V 3.233214 5.098884 128 V 3.233222 5.098888 129 V 3.324385 5.146967 130 V 3.324389 5.146968 131 V 3.963037 10.540519 132 V 4.311211 10.095500 133 V 4.331707 10.115316 134 V 4.331717 10.115314 135 V 4.331719 10.115329 Total kinetic energy from orbitals= 2.120109149816D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.619 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************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+ optimisation 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 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13153 5 C 1 px Val( 2p) 1.28632 -0.30140 6 C 1 px Ryd( 3p) 0.00307 0.52442 7 C 1 py Val( 2p) 1.22157 -0.29638 8 C 1 py Ryd( 3p) 0.00309 0.50826 9 C 1 pz Val( 2p) 0.84632 -0.26729 10 C 1 pz Ryd( 3p) 0.00323 0.41459 11 C 1 dxy Ryd( 3d) 0.00082 2.26000 12 C 1 dxz Ryd( 3d) 0.00036 1.96780 13 C 1 dyz Ryd( 3d) 0.00091 2.11750 14 C 1 dx2y2 Ryd( 3d) 0.00052 2.06847 15 C 1 dz2 Ryd( 3d) 0.00115 2.08966 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00018 2.43374 19 H 2 py Ryd( 2p) 0.00027 2.56636 20 H 2 pz Ryd( 2p) 0.00005 2.10233 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00009 2.24251 24 H 3 py Ryd( 2p) 0.00019 2.48960 25 H 3 pz Ryd( 2p) 0.00022 2.37033 26 H 4 S Val( 1S) 0.72995 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47459 28 H 4 px Ryd( 2p) 0.00030 2.71283 29 H 4 py Ryd( 2p) 0.00009 2.22279 30 H 4 pz Ryd( 2p) 0.00010 2.16682 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 0.86827 -0.26899 36 C 5 px Ryd( 3p) 0.00322 0.42006 37 C 5 py Val( 2p) 1.24198 -0.29796 38 C 5 py Ryd( 3p) 0.00309 0.51334 39 C 5 pz Val( 2p) 1.24395 -0.29812 40 C 5 pz Ryd( 3p) 0.00309 0.51383 41 C 5 dxy Ryd( 3d) 0.00093 2.19770 42 C 5 dxz Ryd( 3d) 0.00049 1.93093 43 C 5 dyz Ryd( 3d) 0.00074 2.19721 44 C 5 dx2y2 Ryd( 3d) 0.00074 1.97654 45 C 5 dz2 Ryd( 3d) 0.00086 2.20103 46 H 6 S Val( 1S) 0.72995 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00023 2.38555 49 H 6 py Ryd( 2p) 0.00022 2.55335 50 H 6 pz Ryd( 2p) 0.00006 2.16354 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00005 2.10512 54 H 7 py Ryd( 2p) 0.00011 2.25237 55 H 7 pz Ryd( 2p) 0.00035 2.74493 56 H 8 S Val( 1S) 0.72994 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00011 2.18624 59 H 8 py Ryd( 2p) 0.00023 2.50780 60 H 8 pz Ryd( 2p) 0.00015 2.40840 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 1.23228 -0.29721 66 C 9 px Ryd( 3p) 0.00309 0.51091 67 C 9 py Val( 2p) 1.02741 -0.28133 68 C 9 py Ryd( 3p) 0.00316 0.45978 69 C 9 pz Val( 2p) 1.09453 -0.28653 70 C 9 pz Ryd( 3p) 0.00314 0.47655 71 C 9 dxy Ryd( 3d) 0.00091 2.21626 72 C 9 dxz Ryd( 3d) 0.00045 1.95926 73 C 9 dyz Ryd( 3d) 0.00107 2.07829 74 C 9 dx2y2 Ryd( 3d) 0.00057 2.03456 75 C 9 dz2 Ryd( 3d) 0.00076 2.21506 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00034 2.71537 79 H 10 py Ryd( 2p) 0.00010 2.19583 80 H 10 pz Ryd( 2p) 0.00006 2.19124 81 H 11 S Val( 1S) 0.72994 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00006 2.16401 84 H 11 py Ryd( 2p) 0.00007 2.20733 85 H 11 pz Ryd( 2p) 0.00037 2.73109 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00016 2.41760 89 H 12 py Ryd( 2p) 0.00029 2.54482 90 H 12 pz Ryd( 2p) 0.00005 2.14000 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13154 95 C 13 px Val( 2p) 1.08538 -0.28583 96 C 13 px Ryd( 3p) 0.00314 0.47425 97 C 13 py Val( 2p) 0.98131 -0.27775 98 C 13 py Ryd( 3p) 0.00318 0.44829 99 C 13 pz Val( 2p) 1.28750 -0.30149 100 C 13 pz Ryd( 3p) 0.00307 0.52471 101 C 13 dxy Ryd( 3d) 0.00125 2.10896 102 C 13 dxz Ryd( 3d) 0.00037 1.98345 103 C 13 dyz Ryd( 3d) 0.00071 2.18809 104 C 13 dx2y2 Ryd( 3d) 0.00050 2.03869 105 C 13 dz2 Ryd( 3d) 0.00093 2.18417 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00036 2.70110 109 H 14 py Ryd( 2p) 0.00006 2.17443 110 H 14 pz Ryd( 2p) 0.00008 2.22688 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00007 2.20404 114 H 15 py Ryd( 2p) 0.00026 2.47790 115 H 15 pz Ryd( 2p) 0.00017 2.42050 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00006 2.14158 119 H 16 py Ryd( 2p) 0.00012 2.21717 120 H 16 pz Ryd( 2p) 0.00032 2.74367 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57272 124 N 17 S Ryd( 4S) 0.00000 3.84403 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00100 2.06892 132 N 17 dxz Ryd( 3d) 0.00079 1.82345 133 N 17 dyz Ryd( 3d) 0.00095 2.01631 134 N 17 dx2y2 Ryd( 3d) 0.00085 1.89563 135 N 17 dz2 Ryd( 3d) 0.00098 2.04468 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48339 1.99947 4.46943 0.01449 6.48339 H 6 0.26905 0.00000 0.72995 0.00100 0.73095 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48341 1.99947 4.46945 0.01449 6.48341 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48339 1.99947 4.46943 0.01449 6.48339 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26905 0.00000 0.72994 0.00100 0.73095 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 -0.5444 0.0082 0.6619 -0.0021 -0.0060 0.0250 -0.0192 0.0025 -0.0032 -0.0030 -0.0115 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0137 -0.0180 -0.0041 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 -0.2842 0.0036 -0.6287 0.0208 0.5085 0.0159 0.0104 -0.0068 -0.0163 -0.0099 -0.0027 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0073 0.0139 -0.0168 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 0.7872 -0.0153 0.2500 0.0052 0.2290 0.0208 0.0098 0.0069 0.0016 0.0163 -0.0106 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0193 -0.0078 -0.0099 4. (1.98453) 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 0.4551 -0.0237 0.0026 0.0469 0.0020 -0.3203 -0.0136 -0.8273 -0.0351 -0.0013 -0.0035 0.0236 -0.0045 0.0325 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.0457 0.0000 0.3122 0.0000 0.8063 -0.0001 -0.0006 -0.0015 0.0104 -0.0020 0.0143 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 -0.5215 -0.0150 0.6796 -0.0200 0.0268 -0.0083 -0.0180 -0.0015 0.0019 -0.0086 -0.0110 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0171 -0.0155 0.0007 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 -0.0699 0.0255 0.3040 0.0026 0.7983 -0.0063 0.0025 0.0065 -0.0121 0.0020 -0.0180 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0024 -0.0089 -0.0211 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 -0.2614 -0.0196 -0.6111 0.0028 0.5411 -0.0174 0.0059 -0.0062 -0.0187 -0.0090 0.0044 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0106 0.0165 -0.0121 8. (1.98453) 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 -0.4551 0.0237 -0.0026 -0.8065 -0.0342 -0.2664 -0.0113 -0.2606 -0.0111 -0.0191 -0.0187 -0.0062 -0.0258 0.0151 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7860 -0.0001 0.2596 0.0000 0.2540 0.0000 -0.0084 -0.0082 -0.0027 -0.0113 0.0066 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 0.7769 -0.0049 0.2405 0.0149 0.2704 -0.0213 0.0074 0.0137 0.0037 0.0151 -0.0064 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0208 -0.0092 -0.0039 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 -0.0370 -0.0082 0.3312 -0.0250 0.7896 0.0025 0.0005 0.0002 -0.0166 0.0041 -0.0152 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0024 -0.0050 -0.0224 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 -0.5546 0.0186 0.6525 0.0076 0.0353 -0.0171 -0.0196 -0.0026 0.0033 -0.0002 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0122 -0.0194 0.0019 12. (1.98453) 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 0.4551 -0.0237 0.0026 -0.2933 -0.0125 -0.6353 -0.0270 0.5473 0.0232 0.0166 -0.0143 -0.0310 -0.0141 0.0028 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2858 0.0000 0.6192 -0.0001 -0.5335 0.0001 0.0073 -0.0063 -0.0136 -0.0062 0.0012 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 0.7689 0.0033 0.2803 -0.0257 0.2545 -0.0051 0.0143 0.0103 0.0049 0.0112 -0.0078 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0219 -0.0034 -0.0062 14. (1.99119) 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 0.3026 -0.0222 0.5983 0.0102 -0.5339 0.0100 -0.0111 0.0106 0.0161 0.0044 -0.0029 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0046 -0.0184 0.0131 15. (1.99119) 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 0.0289 0.0163 -0.2914 -0.0156 -0.8055 0.0137 0.0008 0.0010 0.0103 -0.0013 0.0204 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0036 0.0108 0.0201 16. (1.98453) 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 0.4551 -0.0237 0.0026 -0.5601 -0.0238 0.6893 0.0293 0.0194 0.0008 -0.0344 -0.0010 0.0012 -0.0072 -0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.5459 -0.0001 -0.6718 0.0001 -0.0189 0.0000 -0.0151 -0.0004 0.0005 -0.0032 -0.0089 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 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 -0.0003 0.0000 -0.0001 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 0.0002 0.0000 -0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0218 0.9477 0.0003 0.0124 0.0011 0.0490 -0.1535 -0.2666 -0.0362 -0.0512 -0.0154 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0061 0.0204 0.8851 -0.0079 -0.3424 0.0825 -0.0367 -0.2358 0.0565 0.1785 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0023 -0.0322 -0.0158 0.2190 -0.0407 0.5656 -0.0043 -0.0111 0.0765 -0.0145 0.1053 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1909 -0.0018 0.0410 0.0122 -0.2801 0.0315 -0.7235 -0.0054 -0.0139 0.0947 -0.0179 0.1303 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 3.31%)d29.19( 96.68%) 27. (0.00001) RY*( 6) C 1 s( 0.03%)p99.99( 7.11%)d99.99( 92.85%) 28. (0.00001) RY*( 7) C 1 s( 1.84%)p 3.22( 5.93%)d50.09( 92.23%) 29. (0.00001) RY*( 8) C 1 s( 0.05%)p10.68( 0.58%)d99.99( 99.36%) 30. (0.00002) RY*( 9) C 1 s( 3.70%)p 0.88( 3.26%)d25.14( 93.04%) 31. (0.00000) RY*(10) C 1 s( 96.27%)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 -0.0275 0.0361 0.0082 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 -0.0146 -0.0279 0.0338 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) 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 0.0386 0.0157 0.0199 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) 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 -0.0069 -0.3000 0.0207 0.9004 0.0002 0.0082 0.2654 -0.0372 0.0473 -0.1428 0.0657 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0060 -0.2617 -0.0022 -0.0955 0.0209 0.9073 -0.0608 0.2042 0.1484 -0.0376 0.1730 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0397 -0.5514 0.0131 -0.1821 0.0128 -0.1783 0.0620 0.0606 0.0200 0.0836 -0.0488 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0307 0.7052 -0.0101 0.2329 -0.0099 0.2279 0.0768 0.0750 0.0248 0.1035 -0.0604 48. (0.00001) RY*( 5) C 5 s( 1.14%)p 6.77( 7.73%)d79.79( 91.12%) 49. (0.00001) RY*( 6) C 5 s( 1.13%)p 4.07( 4.60%)d83.47( 94.27%) 50. (0.00001) RY*( 7) C 5 s( 0.10%)p25.99( 2.48%)d99.99( 97.43%) 51. (0.00002) RY*( 8) C 5 s( 2.48%)p 0.86( 2.13%)d38.43( 95.39%) 52. (0.00001) RY*( 9) C 5 s( 0.79%)p 4.11( 3.24%)d99.99( 95.97%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0342 0.0310 -0.0013 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) 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 -0.0048 -0.0178 -0.0423 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00006) 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 -0.0213 -0.0331 0.0242 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) 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 0.0001 0.0000 0.0201 0.8734 -0.0085 -0.3693 0.0009 0.0393 -0.2146 0.1047 -0.0785 -0.1883 -0.0128 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0046 0.1995 0.0127 0.5511 0.0172 0.7465 -0.0841 -0.0591 -0.0135 0.0488 0.2927 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0144 0.2004 -0.0313 0.4344 0.0270 -0.3743 0.0538 -0.0463 -0.1004 -0.0458 0.0091 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0112 -0.2565 0.0242 -0.5556 -0.0208 0.4786 0.0666 -0.0573 -0.1242 -0.0567 0.0113 70. (0.00001) RY*( 5) C 9 s( 0.89%)p 6.40( 5.67%)d99.99( 93.45%) 71. (0.00001) RY*( 6) C 9 s( 0.65%)p 2.26( 1.48%)d99.99( 97.87%) 72. (0.00002) RY*( 7) C 9 s( 3.40%)p 0.25( 0.83%)d28.17( 95.77%) 73. (0.00001) RY*( 8) C 9 s( 0.67%)p 5.34( 3.58%)d99.99( 95.74%) 74. (0.00001) RY*( 9) C 9 s( 0.03%)p99.99( 8.62%)d99.99( 91.35%) 75. (0.00000) RY*(10) C 9 s( 96.27%)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 0.0416 0.0184 0.0078 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 0.0048 -0.0099 -0.0448 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 -0.0245 0.0389 -0.0039 85. (0.00005) 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 0.0170 0.7367 0.0138 0.5984 0.0001 0.0036 0.0377 -0.0512 -0.0415 -0.3019 0.0431 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0102 -0.0004 -0.0183 0.0219 0.9488 -0.0295 -0.1506 0.2641 -0.0039 0.0741 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0276 0.3828 0.0339 -0.4714 0.0010 -0.0132 -0.1115 -0.0031 0.0039 -0.0232 -0.0657 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1909 0.0213 -0.4898 -0.0262 0.6028 -0.0007 0.0169 -0.1379 -0.0039 0.0048 -0.0288 -0.0813 92. (0.00002) RY*( 5) C 13 s( 4.08%)p 0.10( 0.42%)d23.39( 95.50%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 2.70%)d36.05( 97.30%) 94. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 7.06%)d13.17( 92.94%) 95. (0.00001) RY*( 8) C 13 s( 0.14%)p65.73( 9.24%)d99.99( 90.62%) 96. (0.00001) RY*( 9) C 13 s( 1.41%)p 0.55( 0.77%)d69.54( 97.82%) 97. (0.00000) RY*(10) C 13 s( 96.27%)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 0.0439 0.0068 0.0124 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00006) 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 -0.0092 -0.0368 0.0263 103. (0.00005) 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 0.0072 -0.0216 -0.0402 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 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 -0.2505 0.7759 -0.4335 -0.0512 0.3804 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.3260 -0.3740 -0.3208 0.7551 0.2841 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 0.0004 0.0000 0.0006 0.0000 0.0001 -0.0003 0.0009 0.0007 0.0009 -0.0011 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0012 0.0000 -0.0190 -0.2266 -0.0038 -0.0454 0.0051 0.0609 -0.3859 -0.4323 -0.5127 -0.5853 -0.0353 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0007 0.0000 0.0063 0.0751 -0.0133 -0.1587 0.0136 0.1626 0.7723 -0.0706 -0.5815 0.0525 -0.0029 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0014 0.0000 -0.0008 -0.0097 -0.0145 -0.1732 -0.0138 -0.1649 0.1942 -0.2267 0.2594 -0.2393 0.8536 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0015 -0.0048 0.9709 -0.0718 0.0008 0.1735 -0.0127 0.1480 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 0.0015 0.0000 -0.0014 0.1482 0.0974 0.0717 0.1430 -0.0006 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 -0.0014 0.0048 -0.9710 0.0000 0.0015 -0.1427 0.0723 0.0730 0.0619 -0.1498 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 0.5444 -0.0082 -0.6619 0.0021 0.0060 -0.0250 0.0192 -0.0025 0.0032 0.0030 0.0115 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0137 0.0180 0.0041 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 0.2842 -0.0036 0.6287 -0.0208 -0.5085 -0.0159 -0.0104 0.0068 0.0163 0.0099 0.0027 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0073 -0.0139 0.0168 122. (0.00458) 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 -0.7872 0.0153 -0.2500 -0.0052 -0.2290 -0.0208 -0.0098 -0.0069 -0.0016 -0.0163 0.0106 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0193 0.0078 0.0099 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.0469 0.0020 -0.3203 -0.0136 -0.8273 -0.0351 -0.0013 -0.0035 0.0236 -0.0045 0.0325 ( 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 -0.0457 0.0000 0.3122 0.0000 0.8063 -0.0001 -0.0006 -0.0015 0.0104 -0.0020 0.0143 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 0.5215 0.0150 -0.6796 0.0200 -0.0268 0.0083 0.0180 0.0015 -0.0019 0.0086 0.0110 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0171 0.0155 -0.0007 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 0.0699 -0.0255 -0.3040 -0.0026 -0.7983 0.0063 -0.0025 -0.0065 0.0121 -0.0020 0.0180 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0024 0.0089 0.0211 126. (0.00458) 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 0.2614 0.0196 0.6111 -0.0028 -0.5411 0.0174 -0.0059 0.0062 0.0187 0.0090 -0.0044 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0106 -0.0165 0.0121 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8065 -0.0342 -0.2664 -0.0113 -0.2606 -0.0111 -0.0191 -0.0187 -0.0062 -0.0258 0.0151 ( 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 0.7860 -0.0001 0.2596 0.0000 0.2540 0.0000 -0.0084 -0.0082 -0.0027 -0.0113 0.0066 128. (0.00458) 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 -0.7769 0.0049 -0.2405 -0.0149 -0.2704 0.0213 -0.0074 -0.0137 -0.0037 -0.0151 0.0064 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0208 0.0092 0.0039 129. (0.00458) 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 0.0370 0.0082 -0.3312 0.0250 -0.7896 -0.0025 -0.0005 -0.0002 0.0166 -0.0041 0.0152 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0024 0.0050 0.0224 130. (0.00458) 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 0.5546 -0.0186 -0.6525 -0.0076 -0.0353 0.0171 0.0196 0.0026 -0.0033 0.0002 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0122 0.0194 -0.0019 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2933 -0.0125 -0.6353 -0.0270 0.5473 0.0232 0.0166 -0.0143 -0.0310 -0.0141 0.0028 ( 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 0.2858 0.0000 0.6192 -0.0001 -0.5335 0.0001 0.0073 -0.0063 -0.0136 -0.0062 0.0012 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 -0.7689 -0.0033 -0.2803 0.0257 -0.2545 0.0051 -0.0143 -0.0103 -0.0049 -0.0112 0.0078 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0219 0.0034 0.0062 133. (0.00458) 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 -0.3026 0.0222 -0.5983 -0.0102 0.5339 -0.0100 0.0111 -0.0106 -0.0161 -0.0044 0.0029 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0046 0.0184 -0.0131 134. (0.00458) 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 -0.0289 -0.0163 0.2914 0.0156 0.8055 -0.0137 -0.0008 -0.0010 -0.0103 0.0013 -0.0204 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0036 -0.0108 -0.0201 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5601 -0.0238 0.6893 0.0293 0.0194 0.0008 -0.0344 -0.0010 0.0012 -0.0072 -0.0203 ( 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 0.5459 -0.0001 -0.6718 0.0001 -0.0189 0.0000 -0.0151 -0.0004 0.0005 -0.0032 -0.0089 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.09 1.60 0.037 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.25 1.60 0.040 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.23 1.60 0.040 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 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 1.18 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 1.23 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.77 1.60 0.031 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.51 1.60 0.026 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.15 1.60 0.038 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 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 1.18 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 1.18 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 1.14 1.60 0.038 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.81 1.60 0.032 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.72 1.60 0.030 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.56 1.60 0.027 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 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 1.18 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 1.18 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 0.55 1.60 0.027 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.73 1.60 0.031 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.26 1.60 0.040 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.12 1.60 0.038 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 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 1.18 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 1.18 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 17. CR ( 1) C 1 /116. RY*( 7) N 17 0.77 11.08 0.082 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 18. CR ( 1) C 5 /117. RY*( 8) N 17 0.73 11.08 0.080 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 /118. RY*( 9) N 17 0.53 11.08 0.069 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 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90679 67(v),89(v),45(v),129(v) 125(v),134(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 22(v),88(v),122(v),128(v) 132(v),66(v),123(g),131(g) 135(g),67(v) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90679 23(v),121(v),133(v),126(v) 45(v),88(v),123(g),127(g) 135(g),89(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71140 131(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90677 44(v),66(v),120(v),130(v) 124(v),23(v),123(g),131(g) 127(g),22(v) 17. CR ( 1) C 1 1.99946 -10.29153 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29154 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69101 23. RY*( 2) C 1 0.00304 0.69102 24. RY*( 3) C 1 0.00145 0.91453 25. RY*( 4) C 1 0.00027 0.83213 26. RY*( 5) C 1 0.00001 2.17549 27. RY*( 6) C 1 0.00001 1.87149 28. RY*( 7) C 1 0.00001 2.01121 29. RY*( 8) C 1 0.00001 2.05227 30. RY*( 9) C 1 0.00002 2.03476 31. RY*( 10) C 1 0.00000 3.88484 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.16983 34. RY*( 3) H 2 0.00005 2.16023 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.16920 38. RY*( 3) H 3 0.00005 2.16086 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00006 2.16859 42. RY*( 3) H 4 0.00005 2.16150 43. RY*( 4) H 4 0.00000 2.77203 44. RY*( 1) C 5 0.00304 0.69093 45. RY*( 2) C 5 0.00304 0.69094 46. RY*( 3) C 5 0.00145 0.91447 47. RY*( 4) C 5 0.00027 0.83218 48. RY*( 5) C 5 0.00001 2.05021 49. RY*( 6) C 5 0.00001 1.87749 50. RY*( 7) C 5 0.00001 2.13258 51. RY*( 8) C 5 0.00002 1.96372 52. RY*( 9) C 5 0.00001 2.12132 53. RY*( 10) C 5 0.00000 3.88482 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00005 2.16082 56. RY*( 3) H 6 0.00006 2.16924 57. RY*( 4) H 6 0.00000 2.77207 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16016 60. RY*( 3) H 7 0.00006 2.16990 61. RY*( 4) H 7 0.00000 2.77205 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00005 2.16605 64. RY*( 3) H 8 0.00005 2.16401 65. RY*( 4) H 8 0.00000 2.77207 66. RY*( 1) C 9 0.00304 0.69098 67. RY*( 2) C 9 0.00304 0.69100 68. RY*( 3) C 9 0.00145 0.91450 69. RY*( 4) C 9 0.00027 0.83218 70. RY*( 5) C 9 0.00001 2.09971 71. RY*( 6) C 9 0.00001 1.94874 72. RY*( 7) C 9 0.00002 2.06252 73. RY*( 8) C 9 0.00001 1.97910 74. RY*( 9) C 9 0.00001 2.05517 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00005 2.16670 78. RY*( 3) H 10 0.00005 2.16338 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.16936 82. RY*( 3) H 11 0.00005 2.16071 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16424 86. RY*( 3) H 12 0.00005 2.16582 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91447 91. RY*( 4) C 13 0.00027 0.83213 92. RY*( 5) C 13 0.00002 2.09489 93. RY*( 6) C 13 0.00001 1.94668 94. RY*( 7) C 13 0.00001 2.05997 95. RY*( 8) C 13 0.00001 1.90011 96. RY*( 9) C 13 0.00001 2.14357 97. RY*( 10) C 13 0.00000 3.88487 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16025 100. RY*( 3) H 14 0.00006 2.16977 101. RY*( 4) H 14 0.00000 2.77208 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00005 2.16269 104. RY*( 3) H 15 0.00005 2.16738 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00005 2.16608 108. RY*( 3) H 16 0.00005 2.16398 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71271 111. RY*( 2) N 17 0.00070 1.71271 112. RY*( 3) N 17 0.00062 1.57242 113. RY*( 4) N 17 0.00058 2.12420 114. RY*( 5) N 17 0.00058 2.12410 115. RY*( 6) N 17 0.00058 2.12406 116. RY*( 7) N 17 0.00022 0.79015 117. RY*( 8) N 17 0.00022 0.78993 118. RY*( 9) N 17 0.00022 0.79007 119. RY*( 10) N 17 0.00000 3.84403 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27780 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27780 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06147 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06144 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 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 --- -20.1021 -10.3946 -0.0005 0.0006 0.0009 7.9105 Low frequencies --- 183.6052 283.3249 289.5354 Diagonal vibrational polarizability: 1.4023526 1.4011589 1.4007838 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 -- 183.5711 283.3167 289.5150 Red. masses -- 1.0081 1.0332 1.0331 Frc consts -- 0.0200 0.0489 0.0510 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 0.00 0.00 0.00 0.03 -0.01 2 1 0.24 0.20 -0.06 -0.36 -0.29 0.08 0.05 0.07 -0.04 3 1 -0.30 0.09 -0.05 0.43 -0.13 0.08 -0.06 0.06 -0.01 4 1 0.06 -0.29 0.12 -0.09 0.43 -0.17 0.02 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 6 1 -0.07 -0.06 0.27 -0.05 -0.02 0.25 -0.10 -0.10 0.40 7 1 -0.05 0.26 -0.10 -0.05 0.27 -0.11 -0.08 0.36 -0.13 8 1 0.12 -0.20 -0.17 0.09 -0.16 -0.17 0.18 -0.29 -0.22 9 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.02 -0.02 10 1 -0.11 0.19 0.15 0.00 0.03 0.06 0.05 -0.09 -0.10 11 1 0.25 -0.08 0.04 0.10 -0.04 0.02 -0.12 0.00 -0.03 12 1 -0.14 -0.11 -0.20 0.00 -0.03 -0.07 0.06 0.03 0.05 13 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.02 14 1 0.07 0.07 -0.27 0.03 0.01 -0.16 -0.09 -0.08 0.38 15 1 0.15 0.11 0.21 0.06 0.07 0.15 -0.21 -0.15 -0.26 16 1 -0.21 -0.17 0.06 -0.16 -0.14 0.05 0.29 0.22 -0.05 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 -- 295.6311 360.6046 361.4382 Red. masses -- 1.0331 2.3442 2.3463 Frc consts -- 0.0532 0.1796 0.1806 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.16 -0.06 0.17 0.00 0.01 2 1 0.03 0.05 -0.03 0.01 0.17 -0.21 0.23 0.05 0.12 3 1 -0.11 0.03 -0.02 -0.01 0.28 0.07 0.24 0.02 0.07 4 1 -0.02 -0.06 0.04 0.00 0.21 -0.12 0.25 -0.05 -0.16 5 6 0.01 -0.02 -0.02 0.04 -0.16 0.03 0.06 -0.02 -0.16 6 1 -0.02 -0.05 0.06 -0.09 -0.27 0.00 0.02 -0.05 -0.23 7 1 0.01 0.07 -0.05 0.09 -0.22 0.06 0.24 0.04 -0.17 8 1 0.05 -0.09 -0.08 0.18 -0.19 0.09 -0.02 -0.07 -0.26 9 6 0.01 0.00 0.01 0.07 0.09 0.14 -0.15 0.08 0.02 10 1 0.21 -0.34 -0.27 0.04 0.03 0.28 -0.17 0.20 -0.04 11 1 -0.45 0.15 -0.08 0.16 0.23 0.08 -0.19 0.16 -0.01 12 1 0.26 0.20 0.38 0.07 0.09 0.20 -0.26 -0.01 0.13 13 6 0.01 0.01 0.02 -0.11 -0.08 -0.11 -0.08 -0.07 0.14 14 1 0.07 0.08 -0.23 -0.04 -0.24 -0.16 -0.07 -0.14 0.18 15 1 0.16 0.12 0.22 -0.16 -0.09 -0.14 -0.22 0.04 0.20 16 1 -0.18 -0.17 0.07 -0.24 -0.02 -0.14 -0.04 -0.19 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 -- 454.4356 455.6379 456.3102 Red. masses -- 2.3619 2.3644 2.3677 Frc consts -- 0.2874 0.2892 0.2905 IR Inten -- 0.2430 0.2450 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.08 -0.09 -0.09 -0.10 -0.09 0.04 0.15 2 1 -0.06 0.09 -0.35 -0.15 -0.15 -0.12 -0.15 0.00 0.05 3 1 -0.10 0.26 0.09 -0.16 -0.18 -0.24 -0.15 0.00 0.06 4 1 -0.08 0.21 -0.07 -0.17 -0.05 0.12 -0.15 0.09 0.30 5 6 -0.01 0.13 -0.02 0.06 0.03 0.13 0.18 0.03 -0.01 6 1 0.20 0.30 0.04 0.08 0.04 0.23 0.13 -0.01 -0.09 7 1 -0.10 0.21 -0.05 -0.18 -0.04 0.15 0.32 0.06 -0.02 8 1 -0.23 0.16 -0.09 0.18 0.09 0.27 0.12 -0.01 -0.10 9 6 -0.12 -0.04 0.11 -0.01 0.16 -0.07 -0.07 -0.05 -0.10 10 1 -0.14 0.09 0.06 -0.04 0.25 -0.09 -0.04 0.09 -0.32 11 1 -0.15 0.10 0.05 -0.04 0.26 -0.11 -0.21 -0.25 -0.02 12 1 -0.24 -0.14 0.25 -0.13 0.06 0.07 -0.14 -0.10 -0.17 13 6 0.15 -0.12 -0.03 -0.02 -0.11 0.08 -0.06 -0.06 -0.09 14 1 0.13 -0.04 -0.05 0.00 -0.24 0.15 0.04 -0.29 -0.18 15 1 0.22 -0.17 -0.05 -0.23 0.05 0.16 -0.13 -0.10 -0.17 16 1 0.14 -0.05 -0.06 0.00 -0.27 0.14 -0.28 0.07 -0.16 17 7 0.05 -0.14 0.03 0.11 0.02 -0.10 0.08 0.06 0.11 10 11 12 A A A Frequencies -- 735.5329 939.0777 939.3396 Red. masses -- 4.0029 2.6947 2.6913 Frc consts -- 1.2759 1.4001 1.3991 IR Inten -- 0.0000 21.8417 21.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.24 -0.02 -0.06 0.01 0.05 0.01 0.07 2 1 0.02 -0.09 -0.23 0.06 0.01 -0.24 -0.08 -0.10 -0.28 3 1 0.02 -0.08 -0.23 0.00 0.21 0.35 -0.12 0.04 0.01 4 1 0.00 -0.09 -0.23 0.02 0.03 -0.22 -0.08 0.18 0.35 5 6 0.24 0.08 0.08 0.10 -0.01 0.06 -0.14 -0.09 -0.07 6 1 0.23 0.07 0.07 0.31 0.15 0.04 0.12 0.11 0.08 7 1 0.22 0.08 0.08 0.11 0.14 0.00 -0.32 -0.04 -0.10 8 1 0.22 0.08 0.07 -0.26 -0.01 -0.12 -0.19 0.00 0.01 9 6 -0.09 -0.19 0.16 0.08 0.15 -0.15 0.04 -0.05 0.01 10 1 -0.09 -0.18 0.15 0.05 0.10 -0.03 0.01 0.25 -0.15 11 1 -0.08 -0.17 0.16 0.08 0.20 -0.17 -0.08 0.11 -0.06 12 1 -0.07 -0.18 0.15 0.01 0.09 -0.01 -0.20 -0.27 0.25 13 6 -0.16 0.20 0.01 -0.11 0.06 0.03 -0.11 0.18 0.00 14 1 -0.16 0.19 0.00 -0.17 0.30 -0.05 -0.02 -0.08 0.01 15 1 -0.15 0.20 0.00 0.23 -0.16 -0.04 -0.22 0.23 -0.01 16 1 -0.15 0.19 0.01 -0.02 0.19 -0.02 -0.13 0.07 0.04 17 7 0.00 0.00 0.00 -0.07 -0.21 0.08 0.22 -0.08 -0.02 13 14 15 A A A Frequencies -- 940.1038 1076.3832 1077.1842 Red. masses -- 2.6921 1.1943 1.1937 Frc consts -- 1.4018 0.8153 0.8161 IR Inten -- 21.8295 0.0008 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.21 0.00 0.04 -0.02 -0.03 -0.06 0.02 2 1 0.00 0.11 0.21 -0.05 0.00 0.22 0.09 0.04 -0.19 3 1 0.02 0.03 0.17 0.04 -0.14 -0.22 0.01 0.18 0.33 4 1 0.04 0.01 0.05 0.01 -0.08 0.09 0.02 0.05 -0.24 5 6 0.14 0.03 -0.01 -0.01 0.04 -0.01 0.00 0.04 -0.05 6 1 0.17 0.05 0.15 -0.22 -0.12 -0.04 -0.20 -0.12 0.07 7 1 -0.25 -0.07 0.00 0.07 -0.08 0.04 -0.17 -0.18 0.02 8 1 0.23 0.13 0.15 0.21 -0.01 0.04 0.36 0.08 0.17 9 6 -0.04 -0.08 0.00 0.06 -0.05 -0.02 0.05 0.03 0.06 10 1 -0.11 -0.18 0.27 -0.03 0.25 -0.04 0.11 0.23 -0.33 11 1 0.14 0.28 -0.14 -0.06 0.25 -0.15 -0.23 -0.28 0.17 12 1 0.01 -0.05 0.17 -0.20 -0.27 0.31 -0.11 -0.09 -0.12 13 6 -0.04 0.01 -0.06 -0.05 -0.04 0.05 -0.02 -0.02 -0.02 14 1 -0.17 0.22 0.11 -0.09 0.25 -0.13 -0.11 0.16 0.04 15 1 -0.05 0.16 0.10 0.33 -0.31 -0.05 0.07 0.02 0.06 16 1 0.27 -0.28 0.06 -0.01 0.26 -0.06 0.15 -0.09 0.01 17 7 -0.05 -0.07 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.7619 1183.4831 1183.9098 Red. masses -- 1.1941 1.3055 1.3052 Frc consts -- 0.8172 1.0773 1.0779 IR Inten -- 0.0006 0.0003 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 -0.02 -0.07 0.03 0.08 -0.02 0.01 2 1 -0.10 -0.16 -0.34 0.10 0.03 -0.22 -0.07 -0.14 -0.29 3 1 -0.17 0.04 -0.06 -0.01 0.17 0.33 -0.15 0.04 -0.04 4 1 -0.10 0.20 0.35 0.00 0.07 -0.21 -0.07 0.18 0.27 5 6 -0.03 0.04 0.05 -0.03 0.08 0.01 0.02 0.02 -0.08 6 1 -0.25 -0.12 -0.21 -0.32 -0.15 -0.11 -0.03 -0.03 0.16 7 1 0.40 0.05 0.08 0.19 -0.08 0.09 -0.29 -0.16 -0.04 8 1 0.00 -0.13 -0.13 0.23 -0.05 -0.01 0.25 0.13 0.17 9 6 -0.01 0.00 -0.01 -0.01 -0.05 -0.06 -0.08 0.03 -0.01 10 1 -0.01 -0.05 0.05 -0.10 -0.04 0.21 -0.04 -0.28 0.16 11 1 0.04 0.01 -0.01 0.13 0.29 -0.19 0.14 -0.06 0.03 12 1 0.03 0.04 -0.01 0.00 -0.06 0.22 0.17 0.24 -0.16 13 6 -0.03 -0.03 -0.06 0.06 0.05 0.03 -0.02 -0.02 0.08 14 1 -0.19 0.27 0.12 0.20 -0.31 -0.02 0.03 0.04 -0.15 15 1 0.06 0.09 0.13 -0.19 0.07 -0.09 0.19 -0.27 -0.09 16 1 0.30 -0.24 0.04 -0.23 0.06 0.01 -0.14 0.29 -0.04 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 -- 1304.6491 1305.2215 1305.3399 Red. masses -- 2.0655 2.0671 2.0644 Frc consts -- 2.0714 2.0748 2.0725 IR Inten -- 1.1047 1.1070 1.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.01 0.08 -0.07 0.02 -0.03 -0.02 0.07 2 1 -0.21 -0.15 0.04 -0.02 -0.14 -0.34 0.08 0.06 -0.12 3 1 -0.11 -0.11 -0.31 -0.25 0.15 0.10 0.00 0.03 0.13 4 1 0.01 -0.03 0.30 -0.07 0.29 0.12 0.02 0.05 -0.17 5 6 0.04 0.07 0.01 0.06 -0.08 0.01 -0.03 -0.01 0.10 6 1 -0.19 -0.11 -0.04 0.28 0.10 0.06 0.01 0.04 -0.29 7 1 0.04 -0.11 0.08 -0.18 0.18 -0.10 0.31 0.19 0.05 8 1 0.13 -0.03 -0.05 -0.28 0.09 0.03 -0.19 -0.20 -0.21 9 6 0.06 0.06 0.04 0.08 -0.06 0.01 -0.02 0.01 0.09 10 1 0.13 0.10 -0.21 -0.02 0.32 -0.06 0.09 -0.03 -0.21 11 1 -0.21 -0.19 0.12 -0.21 0.17 -0.10 -0.06 -0.16 0.15 12 1 -0.15 -0.10 -0.15 -0.15 -0.26 0.16 0.00 0.04 -0.24 13 6 0.07 0.07 0.02 0.05 -0.04 0.02 -0.02 -0.01 0.10 14 1 0.21 -0.32 0.01 0.05 0.00 -0.02 0.08 0.03 -0.27 15 1 -0.26 0.07 -0.16 -0.07 -0.02 -0.03 0.12 -0.30 -0.15 16 1 -0.29 -0.05 0.05 -0.10 0.06 -0.03 -0.12 0.33 -0.03 17 7 -0.14 -0.17 -0.05 -0.16 0.15 -0.03 0.06 0.01 -0.22 22 23 24 A A A Frequencies -- 1454.1227 1455.0443 1455.9935 Red. masses -- 1.1447 1.1440 1.1442 Frc consts -- 1.4261 1.4270 1.4291 IR Inten -- 5.4311 5.3363 5.4262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.08 0.01 -0.01 -0.04 2 1 0.01 0.00 -0.02 0.10 0.05 0.43 0.02 0.00 0.20 3 1 -0.02 0.01 0.00 0.05 0.29 0.34 0.01 0.14 0.15 4 1 0.00 0.03 -0.01 -0.18 0.12 0.40 -0.09 0.05 0.21 5 6 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.08 -0.02 -0.03 6 1 0.08 0.06 0.01 -0.03 -0.03 -0.04 0.35 0.30 0.16 7 1 0.08 0.04 -0.02 -0.03 0.00 0.00 0.48 0.08 -0.02 8 1 0.06 0.01 0.05 -0.04 -0.02 -0.04 0.41 0.02 0.26 9 6 0.02 0.04 -0.04 0.02 0.04 -0.03 -0.01 -0.03 0.03 10 1 0.00 -0.21 0.26 0.01 -0.20 0.20 0.01 0.14 -0.17 11 1 -0.12 -0.30 0.10 -0.09 -0.27 0.09 0.04 0.19 -0.06 12 1 -0.21 -0.17 0.24 -0.17 -0.13 0.17 0.11 0.08 -0.16 13 6 -0.05 0.06 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 14 1 0.15 -0.42 -0.07 -0.06 0.20 0.00 0.03 -0.08 -0.01 15 1 0.36 -0.25 -0.11 -0.16 0.10 0.04 0.03 -0.04 -0.03 16 1 0.29 -0.29 0.15 -0.14 0.15 -0.07 0.02 -0.05 0.03 17 7 -0.01 0.03 -0.01 0.02 -0.01 -0.03 -0.03 -0.02 -0.01 25 26 27 A A A Frequencies -- 1485.4407 1486.7429 1487.9592 Red. masses -- 1.0440 1.0436 1.0437 Frc consts -- 1.3572 1.3592 1.3614 IR Inten -- 0.0204 0.0047 0.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 2 1 0.19 0.13 0.17 0.26 0.23 -0.17 -0.13 -0.11 0.05 3 1 -0.25 -0.06 -0.18 0.31 -0.19 -0.04 -0.10 0.08 0.03 4 1 -0.08 0.40 -0.17 -0.11 0.09 0.18 0.05 -0.08 -0.05 5 6 0.00 0.01 0.00 0.01 0.00 -0.03 -0.01 0.03 0.00 6 1 0.05 0.05 0.08 -0.13 -0.12 0.40 0.13 0.12 0.12 7 1 0.01 -0.17 0.07 0.24 -0.12 0.04 -0.01 -0.35 0.14 8 1 0.00 -0.09 -0.12 -0.27 0.19 0.05 0.02 -0.22 -0.26 9 6 0.00 0.02 0.02 0.02 0.01 0.02 0.03 -0.01 0.00 10 1 0.14 -0.27 -0.13 0.03 -0.15 0.10 -0.11 0.11 0.27 11 1 0.09 0.16 -0.04 -0.21 0.18 -0.07 -0.35 0.03 -0.04 12 1 -0.21 -0.16 -0.14 -0.13 -0.10 -0.27 0.08 0.05 -0.17 13 6 0.00 0.00 -0.03 0.00 0.00 0.01 -0.03 -0.02 0.01 14 1 -0.06 -0.17 0.33 0.04 0.06 -0.16 0.10 -0.15 -0.22 15 1 0.27 0.08 0.23 -0.12 -0.03 -0.09 -0.03 0.20 0.24 16 1 -0.16 0.14 -0.08 0.09 -0.05 0.04 0.32 0.28 -0.09 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 -- 1501.0963 1502.2638 1511.5467 Red. masses -- 1.0345 1.0342 1.1768 Frc consts -- 1.3734 1.3751 1.5842 IR Inten -- 0.0218 0.0539 0.0682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.02 -0.06 2 1 -0.03 0.00 -0.21 0.27 0.22 -0.06 0.05 0.02 0.29 3 1 0.32 -0.03 0.13 0.14 -0.17 -0.11 0.00 0.19 0.20 4 1 0.01 -0.25 0.22 -0.11 0.22 0.08 -0.12 0.09 0.23 5 6 0.00 -0.01 0.02 -0.01 0.02 0.01 0.06 0.02 0.02 6 1 0.00 0.00 -0.32 0.16 0.15 -0.11 -0.21 -0.19 -0.09 7 1 -0.17 0.24 -0.10 -0.14 -0.20 0.08 -0.28 -0.04 0.02 8 1 0.16 -0.01 0.09 0.15 -0.25 -0.21 -0.24 0.00 -0.15 9 6 0.02 0.00 0.01 0.01 -0.02 -0.02 -0.02 -0.05 0.04 10 1 -0.01 -0.11 0.16 -0.15 0.26 0.20 -0.01 0.20 -0.22 11 1 -0.26 0.18 -0.08 -0.21 -0.12 0.02 0.10 0.25 -0.08 12 1 -0.08 -0.07 -0.30 0.21 0.16 0.03 0.19 0.14 -0.18 13 6 0.00 0.00 -0.02 0.02 0.02 0.00 -0.04 0.05 0.00 14 1 -0.04 -0.16 0.28 -0.08 0.13 0.16 0.09 -0.27 -0.06 15 1 0.25 0.06 0.19 0.03 -0.17 -0.19 0.22 -0.14 -0.07 16 1 -0.13 0.12 -0.07 -0.24 -0.22 0.07 0.20 -0.19 0.10 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 -- 1530.9017 1531.7531 1532.2109 Red. masses -- 1.0582 1.0580 1.0579 Frc consts -- 1.4612 1.4626 1.4632 IR Inten -- 53.4131 53.4095 53.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 2 1 -0.21 -0.16 -0.10 -0.18 -0.15 0.02 -0.13 -0.12 0.26 3 1 0.10 0.12 0.19 -0.06 0.12 0.09 -0.36 0.13 -0.05 4 1 0.08 -0.32 0.08 0.07 -0.17 -0.05 0.06 0.09 -0.26 5 6 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 6 1 0.00 -0.01 0.39 0.15 0.13 -0.08 -0.15 -0.13 0.04 7 1 0.21 -0.29 0.12 -0.15 -0.18 0.06 0.12 0.19 -0.07 8 1 -0.25 0.00 -0.14 0.11 -0.21 -0.19 -0.10 0.20 0.18 9 6 -0.01 -0.01 0.00 0.00 0.01 0.02 0.02 -0.01 0.00 10 1 -0.02 0.07 -0.04 0.13 -0.33 -0.04 -0.12 0.06 0.33 11 1 0.06 -0.09 0.04 0.01 0.26 -0.09 -0.41 0.05 -0.05 12 1 0.05 0.03 0.11 -0.25 -0.20 -0.24 0.09 0.07 -0.26 13 6 0.01 0.01 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 14 1 -0.10 -0.03 0.36 -0.04 0.24 -0.10 -0.08 0.11 0.13 15 1 0.26 -0.10 0.01 -0.16 -0.18 -0.30 0.04 -0.11 -0.12 16 1 -0.32 -0.05 -0.01 -0.05 -0.30 0.12 -0.18 -0.13 0.04 17 7 0.01 0.03 -0.04 0.02 0.04 0.03 0.05 -0.02 -0.01 34 35 36 A A A Frequencies -- 3087.4187 3087.5039 3087.6532 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7863 5.7867 5.7872 IR Inten -- 1.0591 1.0636 1.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 2 1 0.20 -0.24 0.00 -0.25 0.31 0.00 -0.01 0.01 0.00 3 1 0.10 0.22 -0.18 -0.13 -0.29 0.24 -0.01 -0.02 0.01 4 1 -0.29 -0.09 -0.08 0.36 0.11 0.10 0.02 0.01 0.01 5 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 6 1 0.16 -0.20 -0.01 0.25 -0.33 -0.01 -0.06 0.08 0.00 7 1 -0.02 0.09 0.25 -0.03 0.14 0.38 0.01 -0.04 -0.11 8 1 0.08 0.18 -0.16 0.13 0.29 -0.26 -0.04 -0.09 0.07 9 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 10 1 0.33 0.10 0.11 0.05 0.02 0.02 0.31 0.10 0.11 11 1 0.02 -0.14 -0.33 0.00 -0.03 -0.07 0.01 -0.13 -0.31 12 1 -0.24 0.28 0.01 -0.04 0.05 0.00 -0.21 0.25 0.01 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 14 1 0.17 0.06 0.06 -0.04 -0.01 -0.01 -0.41 -0.15 -0.13 15 1 -0.07 -0.14 0.13 0.01 0.03 -0.02 0.16 0.32 -0.28 16 1 0.01 -0.06 -0.18 0.00 0.01 0.03 -0.02 0.16 0.43 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 -- 3096.0066 3188.5947 3188.8100 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8309 6.6419 6.6430 IR Inten -- 0.0003 0.0003 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.00 -0.05 -0.03 0.01 2 1 0.18 -0.22 0.00 0.05 -0.05 0.00 0.05 -0.08 0.00 3 1 0.09 0.20 -0.17 -0.03 -0.06 0.05 0.13 0.30 -0.24 4 1 -0.26 -0.08 -0.08 -0.01 0.00 0.00 0.46 0.15 0.14 5 6 -0.02 -0.01 -0.01 -0.01 0.05 -0.02 0.02 0.00 -0.05 6 1 0.18 -0.23 -0.01 0.25 -0.32 -0.02 -0.07 0.10 0.00 7 1 -0.02 0.10 0.27 0.00 -0.01 -0.04 -0.03 0.16 0.42 8 1 0.09 0.21 -0.18 -0.12 -0.26 0.23 -0.10 -0.24 0.21 9 6 0.01 0.02 -0.01 0.05 -0.03 0.00 0.02 0.02 0.03 10 1 -0.26 -0.08 -0.09 -0.32 -0.11 -0.11 -0.25 -0.08 -0.08 11 1 -0.01 0.11 0.27 0.00 0.04 0.12 0.02 -0.11 -0.27 12 1 0.19 -0.22 -0.01 -0.31 0.37 0.02 0.01 -0.01 0.00 13 6 0.02 -0.02 0.00 -0.04 -0.03 0.02 0.02 0.01 0.01 14 1 -0.27 -0.09 -0.09 0.31 0.11 0.11 -0.18 -0.06 -0.06 15 1 0.10 0.21 -0.18 0.15 0.30 -0.27 -0.02 -0.04 0.04 16 1 -0.01 0.10 0.28 0.00 -0.03 -0.07 0.01 -0.05 -0.13 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 -- 3188.9500 3189.6352 3189.9155 Red. masses -- 1.1088 1.1102 1.1100 Frc consts -- 6.6437 6.6545 6.6548 IR Inten -- 0.0011 0.0004 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 0.05 0.01 0.00 0.01 -0.03 0.01 2 1 -0.36 0.43 0.00 -0.13 0.17 0.00 -0.15 0.17 0.00 3 1 0.15 0.31 -0.25 -0.05 -0.12 0.10 0.08 0.17 -0.14 4 1 -0.12 -0.05 -0.03 -0.35 -0.11 -0.10 0.00 -0.01 0.00 5 6 -0.01 0.04 0.00 0.02 -0.01 -0.05 -0.01 0.03 -0.01 6 1 0.21 -0.27 -0.01 -0.10 0.13 0.00 0.17 -0.22 -0.01 7 1 0.01 -0.05 -0.15 -0.03 0.15 0.40 0.00 -0.01 -0.04 8 1 -0.06 -0.13 0.12 -0.08 -0.20 0.17 -0.08 -0.17 0.16 9 6 -0.01 0.02 0.02 -0.04 0.03 0.01 -0.03 -0.03 -0.05 10 1 -0.05 -0.01 -0.01 0.17 0.06 0.07 0.37 0.11 0.12 11 1 0.01 -0.08 -0.20 0.00 -0.07 -0.18 -0.02 0.18 0.42 12 1 0.11 -0.13 0.00 0.25 -0.30 -0.02 -0.04 0.03 -0.01 13 6 -0.01 0.00 -0.04 -0.03 -0.02 0.03 0.03 0.02 0.04 14 1 0.16 0.06 0.05 0.18 0.06 0.07 -0.38 -0.14 -0.12 15 1 -0.07 -0.14 0.12 0.14 0.29 -0.26 0.01 0.01 0.00 16 1 -0.01 0.13 0.36 0.00 -0.08 -0.20 0.02 -0.15 -0.41 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 -- 3194.5655 3194.7668 3194.9869 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6670 6.6676 6.6686 IR Inten -- 0.7969 0.7938 0.7911 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 -0.04 -0.03 0.01 -0.02 0.00 0.00 2 1 -0.30 0.36 0.00 -0.01 0.00 0.00 0.07 -0.08 0.00 3 1 0.09 0.18 -0.15 0.13 0.29 -0.24 0.03 0.07 -0.05 4 1 -0.19 -0.07 -0.05 0.35 0.11 0.11 0.20 0.07 0.06 5 6 0.02 -0.05 0.00 -0.01 -0.02 0.04 0.01 -0.01 -0.03 6 1 -0.30 0.38 0.01 -0.03 0.03 0.01 -0.09 0.12 0.00 7 1 -0.01 0.06 0.17 0.02 -0.11 -0.28 -0.02 0.12 0.31 8 1 0.09 0.20 -0.19 0.11 0.26 -0.23 -0.05 -0.12 0.10 9 6 0.04 -0.03 -0.01 -0.02 0.01 0.00 -0.03 -0.03 -0.05 10 1 -0.22 -0.07 -0.08 0.16 0.05 0.06 0.37 0.11 0.12 11 1 0.00 0.07 0.19 0.00 -0.01 -0.04 -0.02 0.18 0.43 12 1 -0.29 0.35 0.02 0.13 -0.15 -0.01 -0.05 0.05 0.00 13 6 0.00 0.00 0.01 -0.04 -0.03 0.03 -0.03 -0.02 -0.05 14 1 -0.01 0.00 0.00 0.28 0.10 0.10 0.35 0.13 0.11 15 1 0.03 0.06 -0.05 0.17 0.35 -0.31 -0.03 -0.05 0.04 16 1 0.00 -0.02 -0.06 0.00 -0.07 -0.18 -0.02 0.16 0.43 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 -- 390.90359 390.90656 390.91254 X 0.99881 -0.04854 0.00548 Y 0.04845 0.99870 0.01560 Z -0.00623 -0.01532 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61684 4.61681 4.61674 Zero-point vibrational energy 430849.0 (Joules/Mol) 102.97538 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.12 407.63 416.55 425.35 518.83 (Kelvin) 520.03 653.83 655.56 656.53 1058.27 1351.12 1351.50 1352.60 1548.67 1549.83 1550.66 1702.77 1703.38 1877.10 1877.92 1878.09 2092.16 2093.48 2094.85 2137.22 2139.09 2140.84 2159.74 2161.42 2174.78 2202.62 2203.85 2204.51 4442.10 4442.22 4442.44 4454.46 4587.67 4587.98 4588.18 4589.17 4589.57 4596.26 4596.55 4596.87 Zero-point correction= 0.164102 (Hartree/Particle) Thermal correction to Energy= 0.170748 Thermal correction to Enthalpy= 0.171692 Thermal correction to Gibbs Free Energy= 0.135173 Sum of electronic and zero-point Energies= -214.017166 Sum of electronic and thermal Energies= -214.010520 Sum of electronic and thermal Enthalpies= -214.009576 Sum of electronic and thermal Free Energies= -214.046094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.146 24.853 76.860 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.368 18.891 12.441 Vibration 1 0.631 1.862 2.292 Vibration 2 0.682 1.705 1.514 Vibration 3 0.686 1.693 1.477 Vibration 4 0.690 1.682 1.442 Vibration 5 0.735 1.553 1.119 Vibration 6 0.736 1.552 1.116 Vibration 7 0.813 1.351 0.782 Vibration 8 0.814 1.348 0.779 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.667870D-62 -62.175308 -143.163937 Total V=0 0.202341D+14 13.306083 30.638389 Vib (Bot) 0.304494D-74 -74.516421 -171.580401 Vib (Bot) 1 0.109277D+01 0.038529 0.088716 Vib (Bot) 2 0.677418D+00 -0.169143 -0.389467 Vib (Bot) 3 0.660705D+00 -0.179993 -0.414448 Vib (Bot) 4 0.644864D+00 -0.190532 -0.438716 Vib (Bot) 5 0.508082D+00 -0.294066 -0.677112 Vib (Bot) 6 0.506629D+00 -0.295310 -0.679977 Vib (Bot) 7 0.376002D+00 -0.424810 -0.978162 Vib (Bot) 8 0.374640D+00 -0.426386 -0.981789 Vib (Bot) 9 0.373882D+00 -0.427266 -0.983816 Vib (V=0) 0.922507D+01 0.964970 2.221925 Vib (V=0) 1 0.170173D+01 0.230890 0.531643 Vib (V=0) 2 0.134196D+01 0.127739 0.294131 Vib (V=0) 3 0.132857D+01 0.123385 0.284104 Vib (V=0) 4 0.131600D+01 0.119255 0.274594 Vib (V=0) 5 0.121284D+01 0.083805 0.192969 Vib (V=0) 6 0.121181D+01 0.083434 0.192115 Vib (V=0) 7 0.112560D+01 0.051385 0.118318 Vib (V=0) 8 0.112478D+01 0.051069 0.117591 Vib (V=0) 9 0.112433D+01 0.050894 0.117187 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874898D+05 4.941958 11.379278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035846 -0.000034924 0.000076037 2 1 -0.000005376 -0.000004379 -0.000034356 3 1 0.000010600 0.000049607 0.000000406 4 1 0.000047565 0.000018229 -0.000008312 5 6 -0.000126133 0.000020363 -0.000059132 6 1 0.000012611 -0.000024562 0.000038586 7 1 0.000051934 0.000015507 -0.000001148 8 1 -0.000012357 0.000002470 0.000021105 9 6 0.000010992 -0.000031991 -0.000019971 10 1 0.000021167 -0.000010119 -0.000006034 11 1 0.000008293 0.000012645 -0.000015266 12 1 -0.000020791 0.000007306 -0.000004723 13 6 -0.000002331 0.000087516 0.000002641 14 1 0.000038682 -0.000026839 0.000034965 15 1 -0.000014821 -0.000002048 0.000023351 16 1 -0.000009801 -0.000006030 -0.000054718 17 7 0.000025611 -0.000072751 0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126133 RMS 0.000035553 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 --- 0.00129 0.00326 0.00339 0.00352 0.01069 Eigenvalues --- 0.01075 0.01702 0.01711 0.01718 0.05291 Eigenvalues --- 0.06369 0.06375 0.06387 0.06854 0.06867 Eigenvalues --- 0.06871 0.07897 0.07909 0.10809 0.10811 Eigenvalues --- 0.10827 0.11197 0.11210 0.11215 0.13234 Eigenvalues --- 0.13243 0.19561 0.19568 0.19577 0.23921 Eigenvalues --- 0.42123 0.42134 0.42153 0.61833 0.66979 Eigenvalues --- 0.66990 0.67035 0.77897 0.77903 0.77919 Eigenvalues --- 0.90566 0.90605 0.90618 0.94100 0.94114 Angle between quadratic step and forces= 75.17 degrees. Linear search not attempted -- first point. TrRot= -0.000013 -0.000022 0.000008 -0.000005 -0.000020 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.16781 -0.00004 0.00000 0.00036 0.00041 0.16822 Y1 1.03177 -0.00003 0.00000 0.00023 0.00021 1.03198 Z1 -2.65418 0.00008 0.00000 0.00040 0.00041 -2.65377 X2 1.47849 -0.00001 0.00000 0.00038 0.00045 1.47894 Y2 2.62115 0.00000 0.00000 0.00020 0.00017 2.62132 Z2 -2.67023 -0.00003 0.00000 0.00051 0.00055 -2.66969 X3 0.84695 0.00001 0.00000 0.00074 0.00080 0.84776 Y3 -0.45643 0.00005 0.00000 0.00097 0.00094 -0.45549 Z3 -3.90649 0.00000 0.00000 -0.00013 -0.00011 -3.90660 X4 -1.70441 0.00005 0.00000 0.00076 0.00083 -1.70358 Y4 1.65418 0.00002 0.00000 0.00078 0.00077 1.65495 Z4 -3.24719 -0.00001 0.00000 0.00002 -0.00001 -3.24720 X5 2.58145 -0.00013 0.00000 -0.00036 -0.00040 2.58105 Y5 -0.86962 0.00002 0.00000 -0.00023 -0.00028 -0.86990 Z5 0.84711 -0.00006 0.00000 0.00001 0.00007 0.84718 X6 3.87312 0.00001 0.00000 0.00034 0.00032 3.87345 Y6 0.73471 -0.00002 0.00000 -0.00083 -0.00089 0.73382 Z6 0.80353 0.00004 0.00000 -0.00060 -0.00052 0.80301 X7 2.43972 0.00005 0.00000 0.00061 0.00052 2.44024 Y7 -1.61043 0.00002 0.00000 0.00094 0.00089 -1.60954 Z7 2.76423 0.00000 0.00000 0.00053 0.00058 2.76482 X8 3.24189 -0.00001 0.00000 -0.00089 -0.00092 3.24097 Y8 -2.34304 0.00000 0.00000 -0.00114 -0.00119 -2.34423 Z8 -0.43239 0.00002 0.00000 0.00087 0.00095 -0.43144 X9 -0.93924 0.00001 0.00000 -0.00020 -0.00023 -0.93947 Y9 2.04216 -0.00003 0.00000 -0.00016 -0.00017 2.04198 Z9 1.75641 -0.00002 0.00000 -0.00037 -0.00038 1.75603 X10 -2.80272 0.00002 0.00000 -0.00101 -0.00102 -2.80374 Y10 2.65654 -0.00001 0.00000 -0.00205 -0.00204 2.65449 Z10 1.12854 -0.00001 0.00000 0.00037 0.00032 1.12886 X11 -1.05374 0.00001 0.00000 0.00166 0.00158 -1.05215 Y11 1.27837 0.00001 0.00000 0.00089 0.00088 1.27925 Z11 3.66633 -0.00002 0.00000 0.00010 0.00009 3.66641 X12 0.37999 -0.00002 0.00000 -0.00175 -0.00177 0.37822 Y12 3.62372 0.00001 0.00000 0.00106 0.00103 3.62475 Z12 1.70606 0.00000 0.00000 -0.00215 -0.00213 1.70393 X13 -1.81001 0.00000 0.00000 -0.00002 -0.00005 -1.81006 Y13 -2.20430 0.00009 0.00000 0.00016 0.00015 -2.20415 Z13 0.05066 0.00000 0.00000 -0.00001 -0.00004 0.05061 X14 -3.66674 0.00004 0.00000 -0.00034 -0.00036 -3.66710 Y14 -1.55682 -0.00003 0.00000 0.00035 0.00037 -1.55646 Z14 -0.56385 0.00003 0.00000 0.00171 0.00164 -0.56221 X15 -1.11515 -0.00001 0.00000 -0.00108 -0.00111 -1.11626 Y15 -3.66724 0.00000 0.00000 0.00047 0.00046 -3.66678 Z15 -1.22263 0.00002 0.00000 -0.00090 -0.00091 -1.22354 X16 -1.91756 -0.00001 0.00000 0.00096 0.00088 -1.91668 Y16 -2.93480 -0.00001 0.00000 -0.00104 -0.00104 -2.93584 Z16 1.97396 -0.00005 0.00000 -0.00054 -0.00057 1.97339 X17 0.00002 0.00003 0.00000 0.00006 0.00005 0.00007 Y17 0.00001 -0.00007 0.00000 -0.00023 -0.00025 -0.00024 Z17 0.00002 0.00001 0.00000 0.00005 0.00006 0.00008 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.943190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| SBS17|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||n(ch3)4+ optimisation||1,1|C,0.088799,0.545991,-1.404534|H,0. 782385,1.387052,-1.413026|H,0.448188,-0.241532,-2.067224|H,-0.901934,0 .875353,-1.718341|C,1.366044,-0.460185,0.448271|H,2.049569,0.388794,0. 42521|H,1.291042,-0.852205,1.46277|H,1.715532,-1.239882,-0.228809|C,-0 .497026,1.080662,0.929453|H,-1.483138,1.405779,0.597197|H,-0.557614,0. 676486,1.940136|H,0.201081,1.91759,0.902808|C,-0.957815,-1.166467,0.02 6807|H,-1.940353,-0.823835,-0.298377|H,-0.590112,-1.940619,-0.646988|H ,-1.014728,-1.553028,1.044575|N,0.000011,0.000006,0.000012||Version=EM 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EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 16:06:01 2019.