Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7724. 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 16-May-2019 ****************************************** %chk=H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- N(CH3)4 Opt and Freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.13681 -0.40407 1.2574 H 0.93319 -0.40578 1.25838 H -0.49187 0.6053 1.25643 H -0.49508 -0.90734 2.13106 C -2.19015 -1.13001 0. H -2.54681 -0.1212 0.00038 H -2.54683 -1.63408 -0.87384 H -2.54683 -1.63474 0.87346 C -0.13684 -2.58196 0. H -0.49372 -3.08644 -0.87352 H 0.93316 -2.58198 -0.00026 H -0.4933 -3.08629 0.87378 C -0.13681 -0.40407 -1.2574 H 0.93319 -0.40392 -1.25731 H -0.49332 -0.90859 -2.13106 H -0.49363 0.60468 -1.2575 N -0.65015 -1.13003 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9854 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136813 -0.404075 1.257405 2 1 0 0.933186 -0.405782 1.258383 3 1 0 -0.491869 0.605298 1.256428 4 1 0 -0.495082 -0.907343 2.131055 5 6 0 -2.190155 -1.130012 0.000000 6 1 0 -2.546809 -0.121202 0.000377 7 1 0 -2.546827 -1.634084 -0.873840 8 1 0 -2.546828 -1.634737 0.873463 9 6 0 -0.136839 -2.581963 0.000000 10 1 0 -0.493721 -3.086435 -0.873523 11 1 0 0.933161 -2.581976 -0.000256 12 1 0 -0.493303 -3.086288 0.873779 13 6 0 -0.136813 -0.404075 -1.257405 14 1 0 0.933187 -0.403917 -1.257306 15 1 0 -0.493325 -0.908587 -2.131056 16 1 0 -0.493628 0.604678 -1.257504 17 7 0 -0.650155 -1.130031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733878 2.732078 0.000000 6 H 2.732804 3.711324 2.515600 3.060619 1.070000 7 H 3.444314 4.262111 3.711567 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514021 1.070000 9 C 2.514809 2.732077 3.444313 2.733878 2.514810 10 H 3.444314 3.710390 4.262111 3.711595 2.732860 11 H 2.733095 2.513960 3.710617 3.063782 3.444314 12 H 2.732860 3.060703 3.711365 2.515661 2.733096 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 2.732887 2.515690 3.060745 3.711385 3.444314 15 H 3.444314 3.711609 3.710377 4.262112 2.733068 16 H 2.733069 3.063742 2.513932 3.710599 2.732887 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710994 2.514870 3.061803 1.070000 0.000000 11 H 4.262112 3.711060 3.710926 1.070000 1.747303 12 H 3.710991 3.062684 2.514750 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733095 14 H 3.711074 3.710911 4.262112 2.733068 3.062558 15 H 3.062642 2.514719 3.710970 2.732886 2.514838 16 H 2.514899 3.061843 3.711015 3.444314 3.711032 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732859 3.444314 0.000000 14 H 2.514779 3.710999 1.070000 0.000000 15 H 3.061927 3.710986 1.070000 1.747303 0.000000 16 H 3.710952 4.262112 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.884370 -0.185884 -1.246971 2 1 0 -1.304248 -1.170052 -1.242959 3 1 0 -1.672219 0.538053 -1.236614 4 1 0 -0.291107 -0.054808 -2.127742 5 6 0 0.606535 1.415508 -0.007209 6 1 0 -0.180184 2.140692 0.001781 7 1 0 1.220703 1.544790 0.859385 8 1 0 1.200511 1.544544 -0.887801 9 6 0 1.132280 -1.043724 -0.013481 10 1 0 1.746894 -0.914407 0.852791 11 1 0 0.710859 -2.027226 -0.008216 12 1 0 1.725802 -0.914722 -0.894384 13 6 0 -0.854446 -0.185900 1.267661 14 1 0 -1.276028 -1.169335 1.272572 15 1 0 -0.239939 -0.056939 2.134062 16 1 0 -1.641043 0.539410 1.277125 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 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 210.8242936136 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= 6.41D-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) = -214.175565846 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0096 ********************************************************************** 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 -- -14.64892 -10.40919 -10.40919 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92246 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69462 -0.69462 -0.69461 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00225 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35878 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55072 0.55072 0.55073 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67942 0.68890 Alpha virt. eigenvalues -- 0.73889 0.74433 0.74433 0.74435 0.75232 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25414 1.25418 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28721 1.56841 1.58955 1.58955 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66323 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12429 2.22158 2.22158 2.22159 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44534 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26951 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35690 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32959 4.32960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64892 -10.40919 -10.40919 -10.40918 -10.40917 1 1 C 1S -0.00001 -0.44666 -0.67201 -0.32052 0.48178 2 2S -0.00005 -0.02269 -0.03410 -0.01623 0.02373 3 2PX 0.00014 -0.00011 -0.00039 -0.00016 0.00016 4 2PY 0.00003 -0.00004 0.00000 -0.00017 0.00003 5 2PZ 0.00020 -0.00038 -0.00041 -0.00018 0.00023 6 3S -0.00019 0.00786 0.01170 0.00544 -0.00555 7 3PX -0.00004 -0.00061 0.00125 0.00041 0.00024 8 3PY -0.00001 0.00008 -0.00046 0.00142 0.00011 9 3PZ -0.00005 0.00134 0.00050 0.00005 0.00025 10 4XX 0.00010 0.00393 0.00604 0.00286 -0.00449 11 4YY 0.00002 0.00392 0.00594 0.00288 -0.00449 12 4ZZ 0.00019 0.00410 0.00601 0.00286 -0.00451 13 4XY 0.00002 0.00002 -0.00002 0.00008 0.00000 14 4XZ 0.00014 0.00002 0.00012 0.00005 -0.00001 15 4YZ 0.00003 0.00001 0.00000 0.00006 0.00000 16 2 H 1S -0.00001 -0.00005 -0.00003 0.00015 -0.00014 17 2S -0.00003 -0.00147 -0.00200 -0.00009 0.00115 18 3PX -0.00003 0.00007 -0.00004 0.00004 -0.00003 19 3PY -0.00002 0.00004 0.00013 0.00005 -0.00003 20 3PZ -0.00003 -0.00009 -0.00003 0.00000 -0.00002 21 3 H 1S -0.00001 -0.00009 0.00010 -0.00008 -0.00015 22 2S -0.00003 -0.00167 -0.00132 -0.00134 0.00110 23 3PX -0.00003 0.00007 0.00006 -0.00003 -0.00004 24 3PY 0.00000 -0.00002 -0.00010 -0.00009 0.00002 25 3PZ -0.00003 -0.00009 -0.00003 0.00000 -0.00002 26 4 H 1S -0.00001 0.00013 -0.00006 -0.00005 -0.00015 27 2S -0.00003 -0.00053 -0.00217 -0.00116 0.00107 28 3PX -0.00002 -0.00005 -0.00012 -0.00003 0.00001 29 3PY 0.00000 -0.00003 0.00003 -0.00010 0.00000 30 3PZ -0.00005 0.00006 0.00004 0.00001 -0.00005 31 5 C 1S -0.00001 -0.07671 0.04951 0.82430 0.54603 32 2S -0.00005 -0.00391 0.00252 0.04188 0.02699 33 2PX -0.00010 0.00008 -0.00015 -0.00026 -0.00013 34 2PY -0.00022 0.00004 0.00002 -0.00064 -0.00031 35 2PZ 0.00000 -0.00014 -0.00006 -0.00001 0.00000 36 3S -0.00019 0.00140 -0.00090 -0.01455 -0.00667 37 3PX 0.00003 -0.00057 0.00130 0.00041 -0.00008 38 3PY 0.00006 0.00009 -0.00046 0.00133 -0.00024 39 3PZ 0.00000 0.00138 0.00057 0.00010 -0.00002 40 4XX 0.00005 0.00069 -0.00047 -0.00730 -0.00506 41 4YY 0.00024 0.00067 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114 3PY 0.00000 0.00000 -0.00006 0.00000 -0.00001 115 3PZ -0.00006 0.00001 0.00001 0.00005 0.00000 116 16 H 1S 0.00003 -0.00124 0.00373 0.00000 0.00000 117 2S 0.00049 -0.00225 0.00064 0.00000 0.00000 118 3PX -0.00011 -0.00002 0.00008 0.00000 0.00000 119 3PY 0.00001 -0.00004 0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00002 121 17 N 1S 0.00000 -0.00003 0.00000 -0.00005 0.00000 122 2S -0.00015 0.00121 0.00003 0.00142 0.00007 123 2PX -0.00022 0.00207 0.00002 0.00037 0.00009 124 2PY 0.00003 0.00010 0.00032 0.00009 0.00048 125 2PZ -0.00035 0.00031 0.00009 0.00286 0.00013 126 3S -0.00110 0.00323 0.00003 0.00153 0.00007 127 3PX -0.00089 0.00267 0.00000 -0.00006 0.00005 128 3PY -0.00006 0.00013 0.00040 0.00005 0.00067 129 3PZ -0.00157 0.00057 0.00005 0.00092 0.00004 130 4XX 0.00001 -0.00007 0.00000 0.00000 0.00000 131 4YY 0.00002 -0.00004 0.00000 -0.00002 0.00000 132 4ZZ -0.00005 0.00007 0.00000 -0.00007 0.00000 133 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00002 134 4XZ -0.00001 -0.00006 0.00000 0.00009 0.00001 135 4YZ 0.00000 0.00000 -0.00003 0.00001 0.00000 106 107 108 109 110 106 14 H 1S 0.21627 107 2S 0.09071 0.09799 108 3PX 0.00000 0.00000 0.00020 109 3PY 0.00000 0.00000 0.00000 0.00045 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 111 15 H 1S -0.00045 -0.00567 0.00005 0.00002 0.00005 112 2S -0.00567 -0.01315 0.00010 -0.00006 0.00015 113 3PX 0.00003 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00007 0.00021 0.00000 0.00000 0.00000 115 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 116 16 H 1S -0.00045 -0.00567 0.00002 0.00010 0.00000 117 2S -0.00567 -0.01315 0.00007 0.00012 0.00000 118 3PX -0.00001 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00012 0.00024 0.00000 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00005 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00091 0.00000 0.00000 0.00000 123 2PX -0.00009 -0.00151 0.00000 0.00000 0.00000 124 2PY -0.00009 -0.00165 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00122 0.00000 0.00000 0.00001 126 3S -0.00186 -0.00412 0.00001 -0.00003 0.00004 127 3PX -0.00145 -0.00422 0.00002 -0.00001 0.00007 128 3PY -0.00080 -0.00383 0.00001 0.00000 0.00001 129 3PZ -0.00176 -0.00399 0.00005 -0.00002 0.00005 130 4XX 0.00001 0.00002 0.00000 0.00000 0.00000 131 4YY 0.00001 0.00032 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00015 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21627 112 2S 0.09070 0.09798 113 3PX 0.00000 0.00000 0.00022 114 3PY 0.00000 0.00000 0.00000 0.00015 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 116 16 H 1S -0.00045 -0.00567 0.00008 0.00003 0.00001 117 2S -0.00567 -0.01315 0.00015 0.00010 -0.00005 118 3PX 0.00007 0.00010 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00005 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00091 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.00026 -0.00442 0.00000 0.00000 0.00002 126 3S -0.00185 -0.00412 0.00001 0.00000 0.00001 127 3PX -0.00015 -0.00008 -0.00003 0.00000 0.00001 128 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 129 3PZ -0.00384 -0.01195 0.00003 0.00000 0.00018 130 4XX -0.00001 -0.00019 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 132 4ZZ 0.00013 0.00066 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21627 117 2S 0.09070 0.09798 118 3PX 0.00000 0.00000 0.00034 119 3PY 0.00000 0.00000 0.00000 0.00030 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 121 17 N 1S 0.00000 0.00005 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00091 0.00000 0.00000 0.00000 123 2PX -0.00016 -0.00272 0.00000 0.00000 0.00001 124 2PY -0.00002 -0.00043 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00123 0.00001 0.00000 0.00001 126 3S -0.00186 -0.00412 -0.00001 -0.00002 0.00004 127 3PX -0.00215 -0.00715 0.00004 -0.00001 0.00009 128 3PY -0.00008 -0.00087 0.00000 0.00000 -0.00001 129 3PZ -0.00176 -0.00402 0.00005 -0.00002 0.00005 130 4XX 0.00005 0.00037 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00009 0.00000 0.00000 0.00000 134 4XZ 0.00005 0.00006 0.00000 0.00000 0.00000 135 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.06018 122 2S -0.02662 0.40150 123 2PX 0.00000 0.00000 0.52479 124 2PY 0.00000 0.00000 0.00000 0.52475 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.52475 126 3S -0.03930 0.39032 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.16000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.16001 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.16000 130 4XX -0.00068 -0.00437 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00437 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00437 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 0.64568 127 3PX 0.00000 0.18280 128 3PY 0.00000 0.00000 0.18284 129 3PZ 0.00000 0.00000 0.00000 0.18283 130 4XX -0.00561 0.00000 0.00000 0.00000 0.00111 131 4YY -0.00561 0.00000 0.00000 0.00000 -0.00007 132 4ZZ -0.00561 0.00000 0.00000 0.00000 -0.00006 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 0.00145 132 4ZZ -0.00017 0.00142 133 4XY 0.00000 0.00000 0.00124 134 4XZ 0.00000 0.00000 0.00000 0.00128 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 Gross orbital populations: 1 1 1 C 1S 1.99205 2 2S 0.69606 3 2PX 0.70140 4 2PY 0.77370 5 2PZ 0.62667 6 3S 0.59888 7 3PX 0.27035 8 3PY 0.34191 9 3PZ 0.19632 10 4XX -0.01160 11 4YY -0.00859 12 4ZZ -0.00581 13 4XY 0.00915 14 4XZ 0.01247 15 4YZ 0.00207 16 2 H 1S 0.53266 17 2S 0.27167 18 3PX 0.00329 19 3PY 0.00726 20 3PZ 0.00182 21 3 H 1S 0.53266 22 2S 0.27168 23 3PX 0.00564 24 3PY 0.00491 25 3PZ 0.00181 26 4 H 1S 0.53266 27 2S 0.27166 28 3PX 0.00346 29 3PY 0.00258 30 3PZ 0.00633 31 5 C 1S 1.99205 32 2S 0.69606 33 2PX 0.74146 34 2PY 0.58327 35 2PZ 0.77704 36 3S 0.59889 37 3PX 0.31000 38 3PY 0.15336 39 3PZ 0.34521 40 4XX -0.01239 41 4YY -0.00409 42 4ZZ -0.00902 43 4XY 0.01130 44 4XZ 0.00948 45 4YZ 0.00242 46 6 H 1S 0.53266 47 2S 0.27167 48 3PX 0.00496 49 3PY 0.00488 50 3PZ 0.00253 51 7 H 1S 0.53266 52 2S 0.27167 53 3PX 0.00443 54 3PY 0.00183 55 3PZ 0.00610 56 8 H 1S 0.53266 57 2S 0.27167 58 3PX 0.00431 59 3PY 0.00183 60 3PZ 0.00622 61 9 C 1S 1.99205 62 2S 0.69608 63 2PX 0.65305 64 2PY 0.67169 65 2PZ 0.77703 66 3S 0.59884 67 3PX 0.22245 68 3PY 0.24089 69 3PZ 0.34519 70 4XX -0.01047 71 4YY -0.00662 72 4ZZ -0.00902 73 4XY 0.01190 74 4XZ 0.01036 75 4YZ 0.00154 76 10 H 1S 0.53267 77 2S 0.27169 78 3PX 0.00426 79 3PY 0.00201 80 3PZ 0.00609 81 11 H 1S 0.53267 82 2S 0.27167 83 3PX 0.00244 84 3PY 0.00740 85 3PZ 0.00253 86 12 H 1S 0.53266 87 2S 0.27168 88 3PX 0.00412 89 3PY 0.00201 90 3PZ 0.00623 91 13 C 1S 1.99205 92 2S 0.69606 93 2PX 0.70643 94 2PY 0.77370 95 2PZ 0.62163 96 3S 0.59890 97 3PX 0.27535 98 3PY 0.34192 99 3PZ 0.19134 100 4XX -0.01172 101 4YY -0.00859 102 4ZZ -0.00567 103 4XY 0.00912 104 4XZ 0.01243 105 4YZ 0.00212 106 14 H 1S 0.53266 107 2S 0.27167 108 3PX 0.00331 109 3PY 0.00725 110 3PZ 0.00180 111 15 H 1S 0.53266 112 2S 0.27166 113 3PX 0.00361 114 3PY 0.00257 115 3PZ 0.00618 116 16 H 1S 0.53266 117 2S 0.27167 118 3PX 0.00564 119 3PY 0.00492 120 3PZ 0.00181 121 17 N 1S 1.99181 122 2S 0.77972 123 2PX 0.81268 124 2PY 0.81264 125 2PZ 0.81264 126 3S 0.91225 127 3PX 0.42627 128 3PY 0.42634 129 3PZ 0.42633 130 4XX -0.00490 131 4YY -0.00278 132 4ZZ -0.00297 133 4XY 0.01099 134 4XZ 0.01137 135 4YZ 0.00713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904588 0.392622 0.392627 0.392625 -0.041136 -0.002397 2 H 0.392622 0.496432 -0.024316 -0.024314 0.003393 0.000004 3 H 0.392627 -0.024316 0.496432 -0.024313 -0.002403 0.002700 4 H 0.392625 -0.024314 -0.024313 0.496418 -0.002405 -0.000332 5 C -0.041136 0.003393 -0.002403 -0.002405 4.904624 0.392627 6 H -0.002397 0.000004 0.002700 -0.000332 0.392627 0.496414 7 H 0.003393 -0.000165 0.000003 0.000004 0.392623 -0.024314 8 H -0.002411 0.000004 -0.000329 0.002707 0.392623 -0.024313 9 C -0.041099 -0.002405 0.003392 -0.002403 -0.041124 0.003393 10 H 0.003392 0.000004 -0.000165 0.000003 -0.002401 0.000004 11 H -0.002411 0.002707 0.000004 -0.000329 0.003393 -0.000165 12 H -0.002396 -0.000332 0.000004 0.002698 -0.002405 0.000004 13 C -0.041129 -0.002402 -0.002405 0.003393 -0.041136 -0.002404 14 H -0.002396 0.002699 -0.000332 0.000004 0.003393 0.000003 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002406 -0.000330 16 H -0.002411 -0.000329 0.002709 0.000004 -0.002403 0.002703 17 N 0.240175 -0.026908 -0.026904 -0.026909 0.240189 -0.026908 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041099 0.003392 -0.002411 -0.002396 2 H -0.000165 0.000004 -0.002405 0.000004 0.002707 -0.000332 3 H 0.000003 -0.000329 0.003392 -0.000165 0.000004 0.000004 4 H 0.000004 0.002707 -0.002403 0.000003 -0.000329 0.002698 5 C 0.392623 0.392623 -0.041124 -0.002401 0.003393 -0.002405 6 H -0.024314 -0.024313 0.003393 0.000004 -0.000165 0.000004 7 H 0.496426 -0.024313 -0.002405 0.002703 0.000004 -0.000330 8 H -0.024313 0.496424 -0.002403 -0.000331 0.000004 0.002704 9 C -0.002405 -0.002403 4.904491 0.392628 0.392624 0.392627 10 H 0.002703 -0.000331 0.392628 0.496450 -0.024312 -0.024322 11 H 0.000004 0.000004 0.392624 -0.024312 0.496437 -0.024317 12 H -0.000330 0.002704 0.392627 -0.024322 -0.024317 0.496459 13 C -0.002402 0.003393 -0.041109 -0.002406 -0.002403 0.003393 14 H 0.000004 -0.000165 -0.002405 -0.000330 0.002703 0.000004 15 H 0.002704 0.000004 -0.002403 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003392 0.000004 0.000004 -0.000165 17 N -0.026904 -0.026903 0.240153 -0.026905 -0.026906 -0.026913 13 14 15 16 17 1 C -0.041129 -0.002396 0.003393 -0.002411 0.240175 2 H -0.002402 0.002699 0.000003 -0.000329 -0.026908 3 H -0.002405 -0.000332 0.000004 0.002709 -0.026904 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026909 5 C -0.041136 0.003393 -0.002406 -0.002403 0.240189 6 H -0.002404 0.000003 -0.000330 0.002703 -0.026908 7 H -0.002402 0.000004 0.002704 -0.000331 -0.026904 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026903 9 C -0.041109 -0.002405 -0.002403 0.003392 0.240153 10 H -0.002406 -0.000330 0.002703 0.000004 -0.026905 11 H -0.002403 0.002703 -0.000331 0.000004 -0.026906 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026913 13 C 4.904628 0.392620 0.392623 0.392627 0.240191 14 H 0.392620 0.496425 -0.024315 -0.024313 -0.026910 15 H 0.392623 -0.024315 0.496412 -0.024310 -0.026910 16 H 0.392627 -0.024313 -0.024310 0.496413 -0.026900 17 N 0.240191 -0.026910 -0.026910 -0.026900 6.781698 Mulliken charges: 1 1 C -0.195028 2 H 0.183303 3 H 0.183292 4 H 0.183313 5 C -0.195047 6 H 0.183312 7 H 0.183301 8 H 0.183302 9 C -0.194946 10 H 0.183281 11 H 0.183296 12 H 0.183286 13 C -0.195070 14 H 0.183312 15 H 0.183320 16 H 0.183302 17 N -0.419528 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354880 5 C 0.354868 9 C 0.354917 13 C 0.354863 17 N -0.419528 Electronic spatial extent (au): = 457.7303 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4230 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2435 YYY= 1.1484 ZZZ= 0.0674 XYY= 1.6325 XXY= -0.7478 XXZ= -0.0469 XZZ= -1.8765 YZZ= -0.3998 YYZ= -0.0201 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6017 YYYY= -172.4669 ZZZZ= -173.2856 XXXY= -3.8326 XXXZ= 0.2016 YYYX= 1.7819 YYYZ= -0.0157 ZZZX= -0.1019 ZZZY= -0.0788 XXYY= -55.6863 XXZZ= -54.8672 YYZZ= -64.0006 XXYZ= 0.0944 YYXZ= -0.0999 ZZXY= 2.0509 N-N= 2.108242936136D+02 E-N=-9.072955553146D+02 KE= 2.121355532122D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648920 21.962555 2 O -10.409186 15.883699 3 O -10.409185 15.883701 4 O -10.409184 15.883689 5 O -10.409166 15.879844 6 O -1.176095 1.762023 7 O -0.922458 1.415515 8 O -0.922458 1.415513 9 O -0.922450 1.415525 10 O -0.814203 1.508116 11 O -0.694616 1.199474 12 O -0.694615 1.199487 13 O -0.694611 1.199494 14 O -0.622836 1.016518 15 O -0.622836 1.016522 16 O -0.584942 1.130331 17 O -0.584940 1.130332 18 O -0.584938 1.130333 19 O -0.577504 1.345028 20 O -0.577504 1.345020 21 O -0.577504 1.345057 22 V -0.133052 1.289010 23 V -0.076421 1.730244 24 V -0.065033 1.501767 25 V -0.065031 1.501752 26 V -0.065030 1.501770 27 V -0.027279 1.280400 28 V -0.027278 1.280435 29 V -0.027277 1.280385 30 V -0.004224 0.905270 31 V -0.004217 0.905369 32 V -0.002245 1.132436 33 V -0.002242 1.132302 34 V -0.002240 1.132272 35 V 0.043902 1.057522 36 V 0.043904 1.057524 37 V 0.043906 1.057533 38 V 0.283609 1.780172 39 V 0.283616 1.780177 40 V 0.283621 1.780178 41 V 0.291236 1.596952 42 V 0.291249 1.596919 43 V 0.358785 2.423749 44 V 0.455736 1.838706 45 V 0.455740 1.838665 46 V 0.455740 1.838677 47 V 0.550716 2.637278 48 V 0.550720 2.637279 49 V 0.550730 2.637265 50 V 0.630637 2.062698 51 V 0.630641 2.062709 52 V 0.630649 2.062747 53 V 0.679412 2.180558 54 V 0.679413 2.180539 55 V 0.679415 2.180498 56 V 0.688900 2.318543 57 V 0.738890 2.173948 58 V 0.744328 2.544201 59 V 0.744331 2.544209 60 V 0.744349 2.544202 61 V 0.752324 2.443014 62 V 0.752330 2.443011 63 V 0.795207 2.569439 64 V 0.795208 2.569438 65 V 0.795210 2.569440 66 V 1.043271 2.353734 67 V 1.043271 2.353735 68 V 1.254137 2.457076 69 V 1.254142 2.457072 70 V 1.254177 2.457052 71 V 1.287197 2.543637 72 V 1.287200 2.543635 73 V 1.287205 2.543633 74 V 1.568410 3.295052 75 V 1.589553 3.108905 76 V 1.589554 3.108897 77 V 1.589556 3.108846 78 V 1.631481 2.938008 79 V 1.631481 2.938006 80 V 1.663207 3.347607 81 V 1.663212 3.347612 82 V 1.663229 3.347687 83 V 1.840978 2.877876 84 V 1.840979 2.877878 85 V 1.840981 2.877879 86 V 1.848208 2.850829 87 V 1.895389 3.233690 88 V 1.895392 3.233691 89 V 1.895395 3.233689 90 V 1.897674 3.598754 91 V 1.944519 3.157400 92 V 1.944521 3.157397 93 V 1.950612 3.282762 94 V 1.950614 3.282765 95 V 1.950614 3.282765 96 V 2.124282 3.481388 97 V 2.124283 3.481388 98 V 2.124286 3.481388 99 V 2.221576 3.343100 100 V 2.221580 3.343099 101 V 2.221586 3.343100 102 V 2.406817 3.704499 103 V 2.406817 3.704498 104 V 2.445328 3.717521 105 V 2.445332 3.717519 106 V 2.445337 3.717549 107 V 2.503296 3.605776 108 V 2.516415 3.743930 109 V 2.516416 3.743937 110 V 2.516421 3.743917 111 V 2.706660 3.837882 112 V 2.706664 3.837882 113 V 2.706667 3.837881 114 V 2.729678 4.005887 115 V 2.729679 4.005885 116 V 2.771386 4.166915 117 V 2.771387 4.166918 118 V 2.771388 4.166919 119 V 3.012452 5.017147 120 V 3.088178 5.030561 121 V 3.088179 5.030562 122 V 3.088181 5.030562 123 V 3.251351 5.170969 124 V 3.251353 5.170969 125 V 3.251354 5.170968 126 V 3.269514 5.195338 127 V 3.269517 5.195337 128 V 3.269520 5.195335 129 V 3.356904 5.252332 130 V 3.356907 5.252329 131 V 3.920470 10.405286 132 V 4.289293 10.110324 133 V 4.329579 10.101143 134 V 4.329585 10.101139 135 V 4.329597 10.101126 Total kinetic energy from orbitals= 2.121355532122D+02 ******************************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 Opt and Freq 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) 1.99943 -10.28590 2 C 1 S Val( 2S) 1.11102 -0.46572 3 C 1 S Ryd( 3S) 0.00122 1.10810 4 C 1 S Ryd( 4S) 0.00001 4.11963 5 C 1 px Val( 2p) 1.11694 -0.28130 6 C 1 px Ryd( 3p) 0.00275 0.47936 7 C 1 py Val( 2p) 1.27866 -0.29135 8 C 1 py Ryd( 3p) 0.00279 0.51631 9 C 1 pz Val( 2p) 0.94974 -0.27090 10 C 1 pz Ryd( 3p) 0.00270 0.44119 11 C 1 dxy Ryd( 3d) 0.00085 2.29947 12 C 1 dxz Ryd( 3d) 0.00124 2.18349 13 C 1 dyz Ryd( 3d) 0.00018 1.87494 14 C 1 dx2y2 Ryd( 3d) 0.00047 2.03956 15 C 1 dz2 Ryd( 3d) 0.00087 2.17255 16 H 2 S Val( 1S) 0.73449 -0.07591 17 H 2 S Ryd( 2S) 0.00050 0.46272 18 H 2 px Ryd( 2p) 0.00013 2.27344 19 H 2 py Ryd( 2p) 0.00032 2.77007 20 H 2 pz Ryd( 2p) 0.00005 2.13164 21 H 3 S Val( 1S) 0.73450 -0.07591 22 H 3 S Ryd( 2S) 0.00050 0.46272 23 H 3 px Ryd( 2p) 0.00026 2.54888 24 H 3 py Ryd( 2p) 0.00019 2.49495 25 H 3 pz Ryd( 2p) 0.00005 2.13131 26 H 4 S Val( 1S) 0.73449 -0.07590 27 H 4 S Ryd( 2S) 0.00050 0.46272 28 H 4 px Ryd( 2p) 0.00011 2.35598 29 H 4 py Ryd( 2p) 0.00007 2.19326 30 H 4 pz Ryd( 2p) 0.00032 2.62590 31 C 5 S Cor( 1S) 1.99943 -10.28590 32 C 5 S Val( 2S) 1.11102 -0.46573 33 C 5 S Ryd( 3S) 0.00122 1.10813 34 C 5 S Ryd( 4S) 0.00001 4.11961 35 C 5 px Val( 2p) 1.20655 -0.28687 36 C 5 px Ryd( 3p) 0.00277 0.49985 37 C 5 py Val( 2p) 0.85267 -0.26487 38 C 5 py Ryd( 3p) 0.00268 0.41901 39 C 5 pz Val( 2p) 1.28612 -0.29181 40 C 5 pz Ryd( 3p) 0.00279 0.51802 41 C 5 dxy Ryd( 3d) 0.00105 2.19908 42 C 5 dxz Ryd( 3d) 0.00090 2.34929 43 C 5 dyz Ryd( 3d) 0.00018 1.87613 44 C 5 dx2y2 Ryd( 3d) 0.00062 1.95860 45 C 5 dz2 Ryd( 3d) 0.00086 2.18692 46 H 6 S Val( 1S) 0.73449 -0.07590 47 H 6 S Ryd( 2S) 0.00050 0.46270 48 H 6 px Ryd( 2p) 0.00019 2.53167 49 H 6 py Ryd( 2p) 0.00025 2.45864 50 H 6 pz Ryd( 2p) 0.00007 2.18482 51 H 7 S Val( 1S) 0.73449 -0.07591 52 H 7 S Ryd( 2S) 0.00050 0.46273 53 H 7 px Ryd( 2p) 0.00018 2.40836 54 H 7 py Ryd( 2p) 0.00007 2.13111 55 H 7 pz Ryd( 2p) 0.00025 2.63567 56 H 8 S Val( 1S) 0.73450 -0.07591 57 H 8 S Ryd( 2S) 0.00050 0.46274 58 H 8 px Ryd( 2p) 0.00017 2.39343 59 H 8 py Ryd( 2p) 0.00007 2.13103 60 H 8 pz Ryd( 2p) 0.00026 2.65069 61 C 9 S Cor( 1S) 1.99943 -10.28590 62 C 9 S Val( 2S) 1.11102 -0.46572 63 C 9 S Ryd( 3S) 0.00122 1.10809 64 C 9 S Ryd( 4S) 0.00001 4.11966 65 C 9 px Val( 2p) 1.00878 -0.27457 66 C 9 px Ryd( 3p) 0.00272 0.45466 67 C 9 py Val( 2p) 1.05045 -0.27716 68 C 9 py Ryd( 3p) 0.00273 0.46420 69 C 9 pz Val( 2p) 1.28609 -0.29180 70 C 9 pz Ryd( 3p) 0.00279 0.51802 71 C 9 dxy Ryd( 3d) 0.00122 2.12166 72 C 9 dxz Ryd( 3d) 0.00092 2.33870 73 C 9 dyz Ryd( 3d) 0.00016 1.88666 74 C 9 dx2y2 Ryd( 3d) 0.00046 2.03605 75 C 9 dz2 Ryd( 3d) 0.00086 2.18695 76 H 10 S Val( 1S) 0.73450 -0.07590 77 H 10 S Ryd( 2S) 0.00050 0.46272 78 H 10 px Ryd( 2p) 0.00019 2.38582 79 H 10 py Ryd( 2p) 0.00005 2.15412 80 H 10 pz Ryd( 2p) 0.00025 2.63521 81 H 11 S Val( 1S) 0.73450 -0.07591 82 H 11 S Ryd( 2S) 0.00050 0.46275 83 H 11 px Ryd( 2p) 0.00007 2.23537 84 H 11 py Ryd( 2p) 0.00037 2.75500 85 H 11 pz Ryd( 2p) 0.00007 2.18480 86 H 12 S Val( 1S) 0.73450 -0.07590 87 H 12 S Ryd( 2S) 0.00050 0.46271 88 H 12 px Ryd( 2p) 0.00019 2.36986 89 H 12 py Ryd( 2p) 0.00005 2.15412 90 H 12 pz Ryd( 2p) 0.00026 2.65117 91 C 13 S Cor( 1S) 1.99943 -10.28590 92 C 13 S Val( 2S) 1.11102 -0.46573 93 C 13 S Ryd( 3S) 0.00122 1.10811 94 C 13 S Ryd( 4S) 0.00001 4.11961 95 C 13 px Val( 2p) 1.12820 -0.28200 96 C 13 px Ryd( 3p) 0.00275 0.48193 97 C 13 py Val( 2p) 1.27867 -0.29135 98 C 13 py Ryd( 3p) 0.00279 0.51631 99 C 13 pz Val( 2p) 0.93849 -0.27020 100 C 13 pz Ryd( 3p) 0.00270 0.43862 101 C 13 dxy Ryd( 3d) 0.00085 2.30126 102 C 13 dxz Ryd( 3d) 0.00123 2.18888 103 C 13 dyz Ryd( 3d) 0.00019 1.87377 104 C 13 dx2y2 Ryd( 3d) 0.00046 2.04139 105 C 13 dz2 Ryd( 3d) 0.00089 2.16472 106 H 14 S Val( 1S) 0.73449 -0.07590 107 H 14 S Ryd( 2S) 0.00050 0.46270 108 H 14 px Ryd( 2p) 0.00013 2.27589 109 H 14 py Ryd( 2p) 0.00032 2.76920 110 H 14 pz Ryd( 2p) 0.00005 2.13005 111 H 15 S Val( 1S) 0.73449 -0.07591 112 H 15 S Ryd( 2S) 0.00050 0.46272 113 H 15 px Ryd( 2p) 0.00012 2.37312 114 H 15 py Ryd( 2p) 0.00007 2.19297 115 H 15 pz Ryd( 2p) 0.00031 2.60905 116 H 16 S Val( 1S) 0.73449 -0.07591 117 H 16 S Ryd( 2S) 0.00050 0.46274 118 H 16 px Ryd( 2p) 0.00026 2.54877 119 H 16 py Ryd( 2p) 0.00019 2.49610 120 H 16 pz Ryd( 2p) 0.00005 2.13027 121 N 17 S Cor( 1S) 1.99955 -14.49160 122 N 17 S Val( 2S) 1.28335 -0.82638 123 N 17 S Ryd( 3S) 0.00061 1.55753 124 N 17 S Ryd( 4S) 0.00000 3.79748 125 N 17 px Val( 2p) 1.33664 -0.48676 126 N 17 px Ryd( 3p) 0.00028 0.78818 127 N 17 py Val( 2p) 1.33664 -0.48677 128 N 17 py Ryd( 3p) 0.00028 0.78813 129 N 17 pz Val( 2p) 1.33663 -0.48677 130 N 17 pz Ryd( 3p) 0.00028 0.78814 131 N 17 dxy Ryd( 3d) 0.00099 2.05260 132 N 17 dxz Ryd( 3d) 0.00103 2.08594 133 N 17 dyz Ryd( 3d) 0.00062 1.71278 134 N 17 dx2y2 Ryd( 3d) 0.00077 1.84853 135 N 17 dz2 Ryd( 3d) 0.00094 2.00178 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46888 1.99943 4.45637 0.01308 6.46888 H 2 0.26451 0.00000 0.73449 0.00100 0.73549 H 3 0.26451 0.00000 0.73450 0.00100 0.73549 H 4 0.26451 0.00000 0.73449 0.00100 0.73549 C 5 -0.46888 1.99943 4.45637 0.01308 6.46888 H 6 0.26452 0.00000 0.73449 0.00100 0.73548 H 7 0.26451 0.00000 0.73449 0.00100 0.73549 H 8 0.26451 0.00000 0.73450 0.00100 0.73549 C 9 -0.46885 1.99943 4.45634 0.01308 6.46885 H 10 0.26451 0.00000 0.73450 0.00100 0.73549 H 11 0.26450 0.00000 0.73450 0.00100 0.73550 H 12 0.26451 0.00000 0.73450 0.00100 0.73549 C 13 -0.46889 1.99943 4.45638 0.01308 6.46889 H 14 0.26452 0.00000 0.73449 0.00100 0.73548 H 15 0.26451 0.00000 0.73449 0.00100 0.73549 H 16 0.26451 0.00000 0.73449 0.00100 0.73549 N 17 -0.29861 1.99955 5.29326 0.00579 7.29861 ======================================================================= * Total * 1.00000 9.99729 31.93264 0.07007 42.00000 Natural Population -------------------------------------------------------- Core 9.99729 ( 99.9729% of 10) Valence 31.93264 ( 99.7895% of 32) Natural Minimal Basis 41.92993 ( 99.8332% of 42) Natural Rydberg Basis 0.07007 ( 0.1668% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)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( 1.11)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( 1.11)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( 1.11)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( 1.28)2p( 4.01) 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 41.84581 0.15419 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99727 ( 99.973% of 10) Valence Lewis 31.84854 ( 99.527% of 32) ================== ============================ Total Lewis 41.84581 ( 99.633% of 42) ----------------------------------------------------- Valence non-Lewis 0.11351 ( 0.270% of 42) Rydberg non-Lewis 0.04068 ( 0.097% of 42) ================== ============================ Total non-Lewis 0.15419 ( 0.367% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99177) BD ( 1) C 1 - H 2 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.3219 0.0091 0.7925 -0.0091 -0.0283 0.0201 -0.0127 0.0017 0.0028 0.0147 0.0115 ( 36.77%) 0.6064* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0106 -0.0200 -0.0031 2. (1.99177) BD ( 1) C 1 - H 3 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.6196 0.0045 -0.5894 0.0119 -0.0334 0.0202 0.0194 0.0028 -0.0020 0.0002 0.0114 ( 36.77%) 0.6064* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0179 0.0139 -0.0030 3. (1.99177) BD ( 1) C 1 - H 4 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4977 -0.0215 0.1098 -0.0046 -0.6875 -0.0092 0.0032 -0.0193 -0.0042 0.0068 0.0086 ( 36.77%) 0.6064* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0095 -0.0021 0.0206 4. (1.98683) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.5126 -0.0176 -0.1077 -0.0037 -0.7227 -0.0248 -0.0048 -0.0320 -0.0067 -0.0108 -0.0192 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4972 -0.0002 0.1045 -0.0001 0.7011 -0.0003 -0.0022 -0.0148 -0.0031 -0.0050 -0.0089 5. (1.99177) BD ( 1) C 5 - H 6 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.6487 0.0194 0.5582 0.0138 0.0074 -0.0002 -0.0194 -0.0003 0.0002 0.0052 -0.0108 ( 36.77%) 0.6064* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0140 -0.0180 -0.0002 6. (1.99177) BD ( 1) C 5 - H 7 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4847 0.0022 0.0761 0.0212 0.7012 -0.0108 0.0005 0.0179 0.0015 0.0064 0.0124 ( 36.77%) 0.6064* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0137 -0.0062 -0.0172 7. (1.99177) BD ( 1) C 5 - H 8 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4683 0.0024 0.0759 0.0212 -0.7123 0.0107 0.0004 -0.0176 -0.0015 0.0060 0.0132 ( 36.77%) 0.6064* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0133 -0.0061 0.0175 8. (1.98684) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.3515 -0.0121 -0.8204 -0.0282 0.0042 0.0001 0.0249 -0.0001 -0.0003 -0.0237 -0.0199 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.3410 -0.0001 0.7958 -0.0004 -0.0040 0.0000 0.0115 -0.0001 -0.0001 -0.0110 -0.0092 9. (1.99177) BD ( 1) C 9 - H 10 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4745 0.0106 0.1256 -0.0184 0.7011 -0.0109 0.0044 0.0170 0.0059 0.0047 0.0125 ( 36.77%) 0.6064* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0151 0.0001 -0.0171 10. (1.99177) BD ( 1) C 9 - H 11 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.3637 -0.0234 0.7747 0.0047 -0.0045 0.0003 -0.0168 0.0001 0.0002 0.0110 0.0108 ( 36.77%) 0.6064* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0055 -0.0221 0.0001 11. (1.99177) BD ( 1) C 9 - H 12 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4574 0.0109 0.1253 -0.0184 -0.7124 0.0106 0.0043 -0.0166 -0.0060 0.0043 0.0132 ( 36.77%) 0.6064* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0146 0.0001 0.0175 12. (1.98683) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.6563 -0.0225 0.6049 0.0208 0.0078 0.0003 -0.0343 -0.0004 0.0004 0.0028 -0.0199 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.6366 -0.0003 -0.5868 0.0003 -0.0076 0.0000 -0.0159 -0.0002 0.0002 0.0013 -0.0092 13. (1.99177) BD ( 1) C 13 - H 14 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.3239 0.0086 0.7919 -0.0091 0.0215 -0.0203 -0.0128 -0.0016 -0.0025 0.0146 0.0115 ( 36.77%) 0.6064* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0105 -0.0200 0.0033 14. (1.99177) BD ( 1) C 13 - H 15 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5143 -0.0213 0.1081 -0.0046 0.6755 0.0097 0.0032 0.0195 0.0041 0.0073 0.0078 ( 36.77%) 0.6064* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0100 -0.0021 -0.0204 15. (1.99177) BD ( 1) C 13 - H 16 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.6192 0.0041 -0.5905 0.0119 0.0178 -0.0203 0.0195 -0.0023 0.0016 0.0002 0.0115 ( 36.77%) 0.6064* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0178 0.0139 0.0034 16. (1.98683) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.4952 -0.0170 -0.1077 -0.0037 0.7347 0.0253 -0.0046 0.0314 0.0068 -0.0101 -0.0205 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4804 -0.0002 0.1045 -0.0001 -0.7127 0.0003 -0.0021 0.0145 0.0032 -0.0047 -0.0095 17. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) C 9 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 20. (1.99943) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99955) CR ( 1) N 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00281) RY*( 1) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0003 0.0000 0.0161 0.7761 0.0000 0.0020 -0.0114 -0.5511 -0.0077 0.1318 -0.0041 0.0830 -0.2631 23. (0.00281) RY*( 2) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0004 0.0000 0.0014 0.0679 -0.0196 -0.9449 0.0019 0.0923 -0.2195 0.0173 -0.1898 0.0843 0.0446 24. (0.00141) RY*( 3) C 1 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 0.0223 -0.3534 0.0047 -0.0737 0.0315 -0.4975 0.0142 0.0944 0.0200 0.0319 0.0569 25. (0.00019) RY*( 4) C 1 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0148 0.4432 -0.0031 0.0932 -0.0209 0.6249 0.0145 0.0975 0.0204 0.0330 0.0586 26. (0.00001) RY*( 5) C 1 s( 3.26%)p 0.64( 2.08%)d29.02( 94.66%) 27. (0.00001) RY*( 6) C 1 s( 0.04%)p99.99( 5.12%)d99.99( 94.85%) 28. (0.00001) RY*( 7) C 1 s( 0.14%)p25.16( 3.47%)d99.99( 96.40%) 29. (0.00001) RY*( 8) C 1 s( 0.36%)p 3.94( 1.40%)d99.99( 98.24%) 30. (0.00001) RY*( 9) C 1 s( 1.28%)p 5.44( 6.98%)d71.44( 91.73%) 31. (0.00000) RY*(10) C 1 s( 95.30%)p 0.03( 2.45%)d 0.02( 2.25%) 32. (0.00050) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0202 -0.0320 -0.0100 33. (0.00007) 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( 0.20%)p99.99( 99.80%) 36. (0.00050) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0316 0.0210 -0.0098 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( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0112 0.0026 -0.0374 41. (0.00007) 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( 0.20%)p99.99( 99.80%) 44. (0.00281) RY*( 1) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0001 0.0000 0.0181 0.8750 -0.0078 -0.3748 0.0000 -0.0002 -0.2326 -0.0013 0.0001 -0.1860 -0.0696 45. (0.00281) RY*( 2) C 5 s( 0.00%)p 1.00( 90.65%)d 0.10( 9.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0001 0.0040 0.0197 0.9519 -0.0003 -0.1900 -0.2396 -0.0002 0.0047 46. (0.00141) RY*( 3) C 5 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0153 0.2420 -0.0357 0.5651 0.0002 -0.0029 0.0737 -0.0004 -0.0009 -0.0700 -0.0586 47. (0.00019) RY*( 4) C 5 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0102 -0.3040 0.0237 -0.7093 -0.0001 0.0036 0.0758 -0.0004 -0.0009 -0.0723 -0.0605 48. (0.00001) RY*( 5) C 5 s( 1.94%)p 2.91( 5.65%)d47.70( 92.42%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 5.52%)d17.11( 94.48%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 3.89%)d24.67( 96.10%) 51. (0.00001) RY*( 8) C 5 s( 1.90%)p 1.81( 3.42%)d49.96( 94.68%) 52. (0.00001) RY*( 9) C 5 s( 1.24%)p 0.45( 0.55%)d79.47( 98.21%) 53. (0.00000) RY*(10) C 5 s( 95.31%)p 0.03( 2.45%)d 0.02( 2.24%) 54. (0.00050) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0194 0.0340 0.0002 55. (0.00007) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 58. (0.00050) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0239 0.0155 0.0268 59. (0.00007) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 62. (0.00050) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0233 0.0154 -0.0274 63. (0.00007) 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( 0.20%)p99.99( 99.80%) 66. (0.00281) RY*( 1) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0005 0.0000 -0.0134 -0.6448 -0.0145 -0.7002 0.0000 0.0001 -0.0161 0.0000 -0.0009 0.2974 0.0695 67. (0.00281) RY*( 2) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0062 -0.0001 -0.0055 0.0197 0.9518 0.0016 -0.2715 0.1409 -0.0009 0.0061 68. (0.00141) RY*( 3) C 9 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0286 0.4523 0.0264 -0.4162 0.0003 -0.0053 -0.1013 -0.0013 0.0012 0.0079 -0.0587 69. (0.00019) RY*( 4) C 9 s( 38.91%)p 1.53( 59.62%)d 0.04( 1.47%) 0.0000 0.0166 0.5924 0.1948 0.0190 -0.5674 -0.0175 0.5230 -0.0002 0.0068 -0.1045 -0.0013 0.0012 0.0084 -0.0605 70. (0.00002) RY*( 5) C 9 s( 3.79%)p 0.05( 0.18%)d25.33( 96.03%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 1.84%)d53.20( 98.15%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.57%)d12.20( 92.42%) 73. (0.00001) RY*( 8) C 9 s( 0.02%)p99.99( 8.91%)d99.99( 91.07%) 74. (0.00001) RY*( 9) C 9 s( 1.26%)p 0.43( 0.54%)d78.05( 98.21%) 75. (0.00000) RY*(10) C 9 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 76. (0.00050) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0283 -0.0044 0.0267 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 80. (0.00050) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0039 -0.0389 0.0000 81. (0.00007) 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( 0.20%)p99.99( 99.80%) 84. (0.00050) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0276 -0.0045 -0.0274 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 88. (0.00281) RY*( 1) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0002 0.0000 0.0164 0.7891 0.0000 0.0020 0.0110 0.5324 -0.0075 -0.1445 0.0044 0.0796 -0.2574 89. (0.00281) RY*( 2) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0003 0.0000 0.0014 0.0657 -0.0196 -0.9449 -0.0020 -0.0940 -0.2150 -0.0175 0.1949 0.0837 0.0453 90. (0.00141) RY*( 3) C 13 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 0.0216 -0.3413 0.0047 -0.0739 -0.0320 0.5059 0.0136 -0.0928 -0.0202 0.0298 0.0607 91. (0.00019) RY*( 4) C 13 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0143 0.4282 -0.0031 0.0932 0.0212 -0.6352 0.0140 -0.0957 -0.0207 0.0307 0.0625 92. (0.00001) RY*( 5) C 13 s( 3.14%)p 0.78( 2.44%)d30.07( 94.42%) 93. (0.00001) RY*( 6) C 13 s( 0.04%)p99.99( 4.92%)d99.99( 95.04%) 94. (0.00001) RY*( 7) C 13 s( 0.14%)p26.08( 3.66%)d99.99( 96.20%) 95. (0.00001) RY*( 8) C 13 s( 0.31%)p 4.34( 1.33%)d99.99( 98.36%) 96. (0.00001) RY*( 9) C 13 s( 1.45%)p 4.60( 6.69%)d63.16( 91.85%) 97. (0.00000) RY*(10) C 13 s( 95.30%)p 0.03( 2.45%)d 0.02( 2.25%) 98. (0.00050) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0201 -0.0320 0.0105 99. (0.00007) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0121 0.0025 0.0371 103. (0.00007) 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( 0.20%)p99.99( 99.80%) 106. (0.00050) RY*( 1) H 16 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0313 0.0210 0.0105 107. (0.00007) 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( 0.20%)p99.99( 99.80%) 110. (0.00061) RY*( 1) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0006 0.0000 0.0000 111. (0.00062) RY*( 2) N 17 s( 0.00%)p 1.00( 21.67%)d 3.62( 78.33%) 0.0000 0.0000 0.0000 0.0001 0.0078 0.2052 -0.0160 -0.4174 0.0000 -0.0014 0.8847 0.0031 -0.0105 0.0075 0.0192 112. (0.00062) RY*( 3) N 17 s( 0.00%)p 1.00( 23.96%)d 3.17( 76.04%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0129 0.0002 0.0043 0.0187 0.4889 -0.0010 0.8518 0.1858 0.0172 -0.0042 113. (0.00062) RY*( 4) N 17 s( 0.00%)p 1.00( 16.53%)d 5.05( 83.47%) 0.0000 0.0000 0.0000 0.0000 0.0151 0.3947 0.0036 0.0956 -0.0005 -0.0119 -0.0654 0.0072 -0.0015 -0.1029 0.9054 114. (0.00061) RY*( 5) N 17 s( 0.00%)p 1.00( 9.72%)d 9.29( 90.28%) 0.0000 0.0000 0.0000 -0.0001 0.0078 0.2030 0.0091 0.2361 -0.0003 -0.0067 0.0564 -0.0186 -0.0040 0.9483 -0.0017 115. (0.00060) RY*( 6) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0005 0.0000 -0.0002 0.0001 0.0018 -0.0122 0.2122 -0.9772 0.0009 -0.0039 116. (0.00017) RY*( 7) N 17 s( 0.00%)p 1.00( 76.08%)d 0.31( 23.92%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0050 0.0000 -0.0002 -0.0100 0.8722 0.0003 -0.4780 -0.1023 -0.0047 0.0124 117. (0.00017) RY*( 8) N 17 s( 0.00%)p 1.00( 76.08%)d 0.31( 23.92%) 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8719 0.0003 -0.0209 0.0001 -0.0050 -0.2016 -0.0094 0.0015 -0.1703 -0.4116 118. (0.00017) RY*( 9) N 17 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0209 -0.0100 0.8720 0.0000 0.0001 0.4106 0.0012 -0.0049 -0.2461 -0.0994 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00404) BD*( 1) C 1 - H 2 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.3219 -0.0091 -0.7925 0.0091 0.0283 -0.0201 0.0127 -0.0017 -0.0028 -0.0147 -0.0115 ( 63.23%) -0.7952* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0106 0.0200 0.0031 121. (0.00404) BD*( 1) C 1 - H 3 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.6196 -0.0045 0.5894 -0.0119 0.0334 -0.0202 -0.0194 -0.0028 0.0020 -0.0002 -0.0114 ( 63.23%) -0.7952* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0179 -0.0139 0.0030 122. (0.00404) BD*( 1) C 1 - H 4 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4977 0.0215 -0.1098 0.0046 0.6875 0.0092 -0.0032 0.0193 0.0042 -0.0068 -0.0086 ( 63.23%) -0.7952* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0095 0.0021 -0.0206 123. (0.01627) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.5126 -0.0176 -0.1077 -0.0037 -0.7227 -0.0248 -0.0048 -0.0320 -0.0067 -0.0108 -0.0192 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4972 -0.0002 0.1045 -0.0001 0.7011 -0.0003 -0.0022 -0.0148 -0.0031 -0.0050 -0.0089 124. (0.00404) BD*( 1) C 5 - H 6 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.6487 -0.0194 -0.5582 -0.0138 -0.0074 0.0002 0.0194 0.0003 -0.0002 -0.0052 0.0108 ( 63.23%) -0.7952* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0140 0.0180 0.0002 125. (0.00404) BD*( 1) C 5 - H 7 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4847 -0.0022 -0.0761 -0.0212 -0.7012 0.0108 -0.0005 -0.0179 -0.0015 -0.0064 -0.0124 ( 63.23%) -0.7952* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0137 0.0062 0.0172 126. (0.00404) BD*( 1) C 5 - H 8 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4683 -0.0024 -0.0759 -0.0212 0.7123 -0.0107 -0.0004 0.0176 0.0015 -0.0060 -0.0132 ( 63.23%) -0.7952* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0133 0.0061 -0.0175 127. (0.01627) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.3515 -0.0121 -0.8204 -0.0282 0.0042 0.0001 0.0249 -0.0001 -0.0003 -0.0237 -0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.3410 -0.0001 0.7958 -0.0004 -0.0040 0.0000 0.0115 -0.0001 -0.0001 -0.0110 -0.0092 128. (0.00404) BD*( 1) C 9 - H 10 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4745 -0.0106 -0.1256 0.0184 -0.7011 0.0109 -0.0044 -0.0170 -0.0059 -0.0047 -0.0125 ( 63.23%) -0.7952* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0151 -0.0001 0.0171 129. (0.00404) BD*( 1) C 9 - H 11 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.3637 0.0234 -0.7747 -0.0047 0.0045 -0.0003 0.0168 -0.0001 -0.0002 -0.0110 -0.0108 ( 63.23%) -0.7952* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0055 0.0221 -0.0001 130. (0.00404) BD*( 1) C 9 - H 12 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4574 -0.0109 -0.1253 0.0184 0.7124 -0.0106 -0.0043 0.0166 0.0060 -0.0043 -0.0132 ( 63.23%) -0.7952* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0146 -0.0001 -0.0175 131. (0.01627) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.6563 -0.0225 0.6049 0.0208 0.0078 0.0003 -0.0343 -0.0004 0.0004 0.0028 -0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.6366 -0.0003 -0.5868 0.0003 -0.0076 0.0000 -0.0159 -0.0002 0.0002 0.0013 -0.0092 132. (0.00404) BD*( 1) C 13 - H 14 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.3239 -0.0086 -0.7919 0.0091 -0.0215 0.0203 0.0128 0.0016 0.0025 -0.0146 -0.0115 ( 63.23%) -0.7952* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0105 0.0200 -0.0033 133. (0.00404) BD*( 1) C 13 - H 15 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5143 0.0213 -0.1081 0.0046 -0.6755 -0.0097 -0.0032 -0.0195 -0.0041 -0.0073 -0.0078 ( 63.23%) -0.7952* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0100 0.0021 0.0204 134. (0.00404) BD*( 1) C 13 - H 16 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.6192 -0.0041 0.5905 -0.0119 -0.0178 0.0203 -0.0195 0.0023 -0.0016 -0.0002 -0.0115 ( 63.23%) -0.7952* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0178 -0.0139 -0.0034 135. (0.01627) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.4952 -0.0170 -0.1077 -0.0037 0.7347 0.0253 -0.0046 0.0314 0.0068 -0.0101 -0.0205 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4804 -0.0002 0.1045 -0.0001 -0.7127 0.0003 -0.0021 0.0145 0.0032 -0.0047 -0.0095 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 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.27 0.76 0.037 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.85 1.56 0.033 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.86 1.56 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.12 1.56 0.037 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.97 1.20 0.031 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.02 1.56 0.036 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.15 1.56 0.038 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.01 1.56 0.036 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 0.97 1.20 0.031 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.27 0.76 0.037 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.27 0.76 0.037 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.68 1.56 0.029 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.15 1.56 0.038 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.68 1.56 0.029 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 0.97 1.20 0.031 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 1.12 1.56 0.037 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.88 1.56 0.033 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.87 1.56 0.033 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.98 1.20 0.031 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.54 10.74 0.068 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.54 10.74 0.068 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.54 10.74 0.068 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.54 10.74 0.068 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.54 10.74 0.068 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.54 10.74 0.068 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.62 11.27 0.074 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.54 10.74 0.068 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.54 10.74 0.068 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.54 10.74 0.068 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.54 10.74 0.068 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.54 10.74 0.068 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.54 10.74 0.068 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.66 15.39 0.090 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.66 15.39 0.090 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.66 15.39 0.090 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.66 15.39 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99177 -0.71654 127(v) 2. BD ( 1) C 1 - H 3 1.99177 -0.71655 131(v) 3. BD ( 1) C 1 - H 4 1.99177 -0.71655 135(v) 4. BD ( 1) C 1 - N 17 1.98683 -0.88452 88(v),128(v),125(v),133(v) 67(v),45(v) 5. BD ( 1) C 5 - H 6 1.99177 -0.71655 131(v) 6. BD ( 1) C 5 - H 7 1.99177 -0.71655 123(v) 7. BD ( 1) C 5 - H 8 1.99177 -0.71655 135(v) 8. BD ( 1) C 5 - N 17 1.98684 -0.88452 66(v),23(v),89(v),120(v) 132(v),129(v) 9. BD ( 1) C 9 - H 10 1.99177 -0.71654 123(v) 10. BD ( 1) C 9 - H 11 1.99177 -0.71654 127(v) 11. BD ( 1) C 9 - H 12 1.99177 -0.71654 135(v) 12. BD ( 1) C 9 - N 17 1.98683 -0.88452 44(v),121(v),124(v),134(v) 89(v),23(v) 13. BD ( 1) C 13 - H 14 1.99177 -0.71654 127(v) 14. BD ( 1) C 13 - H 15 1.99177 -0.71655 123(v) 15. BD ( 1) C 13 - H 16 1.99177 -0.71655 131(v) 16. BD ( 1) C 13 - N 17 1.98683 -0.88452 22(v),130(v),122(v),126(v) 45(v),67(v) 17. CR ( 1) C 1 1.99943 -10.28574 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99943 -10.28574 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99943 -10.28574 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99943 -10.28574 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99955 -14.49164 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00281 0.67672 23. RY*( 2) C 1 0.00281 0.67672 24. RY*( 3) C 1 0.00141 0.90020 25. RY*( 4) C 1 0.00019 0.84567 26. RY*( 5) C 1 0.00001 2.14971 27. RY*( 6) C 1 0.00001 2.18208 28. RY*( 7) C 1 0.00001 1.85071 29. RY*( 8) C 1 0.00001 2.01719 30. RY*( 9) C 1 0.00001 2.05265 31. RY*( 10) C 1 0.00000 3.85216 32. RY*( 1) H 2 0.00050 0.45765 33. RY*( 2) H 2 0.00007 2.18478 34. RY*( 3) H 2 0.00005 2.17764 35. RY*( 4) H 2 0.00000 2.81254 36. RY*( 1) H 3 0.00050 0.45765 37. RY*( 2) H 3 0.00006 2.18294 38. RY*( 3) H 3 0.00005 2.17947 39. RY*( 4) H 3 0.00000 2.81255 40. RY*( 1) H 4 0.00050 0.45765 41. RY*( 2) H 4 0.00007 2.18478 42. RY*( 3) H 4 0.00005 2.17765 43. RY*( 4) H 4 0.00000 2.81252 44. RY*( 1) C 5 0.00281 0.67673 45. RY*( 2) C 5 0.00281 0.67667 46. RY*( 3) C 5 0.00141 0.90020 47. RY*( 4) C 5 0.00019 0.84573 48. RY*( 5) C 5 0.00001 2.09581 49. RY*( 6) C 5 0.00001 1.81430 50. RY*( 7) C 5 0.00001 2.24722 51. RY*( 8) C 5 0.00001 1.93227 52. RY*( 9) C 5 0.00001 2.16280 53. RY*( 10) C 5 0.00000 3.85211 54. RY*( 1) H 6 0.00050 0.45763 55. RY*( 2) H 6 0.00007 2.18477 56. RY*( 3) H 6 0.00005 2.17763 57. RY*( 4) H 6 0.00000 2.81254 58. RY*( 1) H 7 0.00050 0.45766 59. RY*( 2) H 7 0.00007 2.18478 60. RY*( 3) H 7 0.00005 2.17764 61. RY*( 4) H 7 0.00000 2.81254 62. RY*( 1) H 8 0.00050 0.45767 63. RY*( 2) H 8 0.00007 2.18478 64. RY*( 3) H 8 0.00005 2.17766 65. RY*( 4) H 8 0.00000 2.81252 66. RY*( 1) C 9 0.00281 0.67671 67. RY*( 2) C 9 0.00281 0.67678 68. RY*( 3) C 9 0.00141 0.90022 69. RY*( 4) C 9 0.00019 0.84559 70. RY*( 5) C 9 0.00002 2.12527 71. RY*( 6) C 9 0.00001 1.88839 72. RY*( 7) C 9 0.00001 2.17301 73. RY*( 8) C 9 0.00001 1.90437 74. RY*( 9) C 9 0.00001 2.16127 75. RY*( 10) C 9 0.00000 3.85224 76. RY*( 1) H 10 0.00050 0.45765 77. RY*( 2) H 10 0.00005 2.18054 78. RY*( 3) H 10 0.00006 2.18185 79. RY*( 4) H 10 0.00000 2.81257 80. RY*( 1) H 11 0.00050 0.45768 81. RY*( 2) H 11 0.00007 2.18479 82. RY*( 3) H 11 0.00005 2.17766 83. RY*( 4) H 11 0.00000 2.81253 84. RY*( 1) H 12 0.00050 0.45764 85. RY*( 2) H 12 0.00006 2.18184 86. RY*( 3) H 12 0.00005 2.18057 87. RY*( 4) H 12 0.00000 2.81256 88. RY*( 1) C 13 0.00281 0.67672 89. RY*( 2) C 13 0.00281 0.67673 90. RY*( 3) C 13 0.00141 0.90020 91. RY*( 4) C 13 0.00019 0.84570 92. RY*( 5) C 13 0.00001 2.14778 93. RY*( 6) C 13 0.00001 2.18702 94. RY*( 7) C 13 0.00001 1.84623 95. RY*( 8) C 13 0.00001 2.02008 96. RY*( 9) C 13 0.00001 2.05121 97. RY*( 10) C 13 0.00000 3.85212 98. RY*( 1) H 14 0.00050 0.45763 99. RY*( 2) H 14 0.00007 2.18478 100. RY*( 3) H 14 0.00005 2.17764 101. RY*( 4) H 14 0.00000 2.81253 102. RY*( 1) H 15 0.00050 0.45765 103. RY*( 2) H 15 0.00007 2.18478 104. RY*( 3) H 15 0.00005 2.17767 105. RY*( 4) H 15 0.00000 2.81251 106. RY*( 1) H 16 0.00050 0.45766 107. RY*( 2) H 16 0.00007 2.18478 108. RY*( 3) H 16 0.00005 2.17763 109. RY*( 4) H 16 0.00000 2.81254 110. RY*( 1) N 17 0.00061 1.55726 111. RY*( 2) N 17 0.00062 1.88486 112. RY*( 3) N 17 0.00062 1.90508 113. RY*( 4) N 17 0.00062 1.83978 114. RY*( 5) N 17 0.00061 1.78050 115. RY*( 6) N 17 0.00060 1.69484 116. RY*( 7) N 17 0.00017 0.98485 117. RY*( 8) N 17 0.00017 0.98489 118. RY*( 9) N 17 0.00017 0.98471 119. RY*( 10) N 17 0.00000 3.79750 120. BD*( 1) C 1 - H 2 0.00404 0.31170 121. BD*( 1) C 1 - H 3 0.00404 0.31169 122. BD*( 1) C 1 - H 4 0.00404 0.31170 123. BD*( 1) C 1 - N 17 0.01627 0.03855 124. BD*( 1) C 5 - H 6 0.00404 0.31169 125. BD*( 1) C 5 - H 7 0.00404 0.31169 126. BD*( 1) C 5 - H 8 0.00404 0.31169 127. BD*( 1) C 5 - N 17 0.01627 0.03855 128. BD*( 1) C 9 - H 10 0.00404 0.31170 129. BD*( 1) C 9 - H 11 0.00404 0.31169 130. BD*( 1) C 9 - H 12 0.00404 0.31170 131. BD*( 1) C 9 - N 17 0.01627 0.03855 132. BD*( 1) C 13 - H 14 0.00404 0.31170 133. BD*( 1) C 13 - H 15 0.00404 0.31169 134. BD*( 1) C 13 - H 16 0.00404 0.31169 135. BD*( 1) C 13 - N 17 0.01627 0.03855 ------------------------------- Total Lewis 41.84581 ( 99.6329%) Valence non-Lewis 0.11351 ( 0.2703%) Rydberg non-Lewis 0.04068 ( 0.0969%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007584676 -0.010722125 -0.018615299 2 1 0.014447181 -0.001625861 -0.002792923 3 1 -0.006347897 0.013062681 -0.002796479 4 1 -0.006354416 -0.008976402 0.009935298 5 6 0.022785744 -0.000043570 -0.000008225 6 1 -0.001762189 0.014708711 0.000011901 7 1 -0.001767909 -0.007308778 -0.012729836 8 1 -0.001763519 -0.007326443 0.012726804 9 6 -0.007620051 0.021406143 -0.000005764 10 1 -0.006330915 -0.004064065 -0.012730879 11 1 0.014433850 0.003234505 -0.000005216 12 1 -0.006333690 -0.004058418 0.012733587 13 6 -0.007580414 -0.010727958 0.018631432 14 1 0.014449772 -0.001608108 0.002799166 15 1 -0.006343921 -0.008984765 -0.009941788 16 1 -0.006357119 0.013068244 0.002770413 17 7 0.000030169 -0.000033792 0.000017807 ------------------------------------------------------------------- Cartesian Forces: Max 0.022785744 RMS 0.009602556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017523744 RMS 0.006970795 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21249678D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884030 RMS(Int)= 0.00033753 Iteration 2 RMS(Cart)= 0.00045060 RMS(Int)= 0.00010781 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01445 0.00000 0.03758 0.03758 2.05959 R2 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R3 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R4 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85134 R5 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R8 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85134 R9 2.02201 0.01442 0.00000 0.03751 0.03751 2.05952 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01442 0.00000 0.03752 0.03752 2.05952 R12 2.91018 -0.01752 0.00000 -0.05894 -0.05894 2.85124 R13 2.02201 0.01445 0.00000 0.03759 0.03759 2.05960 R14 2.02201 0.01447 0.00000 0.03764 0.03764 2.05964 R15 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R16 2.91018 -0.01748 0.00000 -0.05878 -0.05878 2.85140 A1 1.91063 0.00328 0.00000 0.01911 0.01891 1.92954 A2 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A3 1.91063 -0.00326 0.00000 -0.01889 -0.01909 1.89155 A4 1.91063 0.00327 0.00000 0.01893 0.01873 1.92936 A5 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89141 A6 1.91063 -0.00329 0.00000 -0.01913 -0.01933 1.89131 A7 1.91063 0.00326 0.00000 0.01890 0.01870 1.92933 A8 1.91063 0.00326 0.00000 0.01888 0.01868 1.92931 A9 1.91063 -0.00329 0.00000 -0.01917 -0.01937 1.89126 A10 1.91063 0.00328 0.00000 0.01919 0.01899 1.92963 A11 1.91063 -0.00325 0.00000 -0.01887 -0.01906 1.89157 A12 1.91063 -0.00326 0.00000 -0.01893 -0.01913 1.89151 A13 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A14 1.91063 0.00333 0.00000 0.01937 0.01916 1.92979 A15 1.91063 -0.00331 0.00000 -0.01922 -0.01942 1.89121 A16 1.91063 0.00329 0.00000 0.01907 0.01887 1.92950 A17 1.91063 -0.00326 0.00000 -0.01895 -0.01915 1.89148 A18 1.91063 -0.00333 0.00000 -0.01931 -0.01951 1.89112 A19 1.91063 0.00327 0.00000 0.01897 0.01876 1.92940 A20 1.91063 0.00327 0.00000 0.01906 0.01886 1.92950 A21 1.91063 -0.00326 0.00000 -0.01891 -0.01910 1.89153 A22 1.91063 0.00326 0.00000 0.01887 0.01866 1.92930 A23 1.91063 -0.00329 0.00000 -0.01916 -0.01935 1.89128 A24 1.91063 -0.00324 0.00000 -0.01883 -0.01902 1.89161 A25 1.91063 -0.00002 0.00000 -0.00019 -0.00019 1.91044 A26 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A27 1.91063 0.00003 0.00000 0.00027 0.00027 1.91090 A28 1.91063 0.00002 0.00000 0.00005 0.00005 1.91068 A29 1.91063 -0.00001 0.00000 -0.00013 -0.00013 1.91050 A30 1.91063 -0.00001 0.00000 -0.00003 -0.00003 1.91060 D1 3.13965 0.00002 0.00000 0.00117 0.00118 3.14083 D2 1.04526 0.00001 0.00000 0.00121 0.00121 1.04647 D3 -1.04914 0.00001 0.00000 0.00106 0.00106 -1.04807 D4 -1.04914 0.00003 0.00000 0.00136 0.00136 -1.04778 D5 3.13965 0.00002 0.00000 0.00139 0.00139 3.14105 D6 1.04526 0.00002 0.00000 0.00124 0.00124 1.04650 D7 1.04526 0.00002 0.00000 0.00118 0.00118 1.04644 D8 -1.04914 0.00001 0.00000 0.00122 0.00122 -1.04792 D9 3.13965 0.00001 0.00000 0.00107 0.00107 3.14073 D10 1.04682 0.00000 0.00000 -0.00011 -0.00011 1.04671 D11 3.14122 0.00000 0.00000 -0.00016 -0.00016 3.14106 D12 -1.04757 -0.00001 0.00000 -0.00025 -0.00025 -1.04782 D13 3.14122 -0.00001 0.00000 -0.00026 -0.00026 3.14096 D14 -1.04757 -0.00001 0.00000 -0.00030 -0.00030 -1.04787 D15 1.04682 -0.00002 0.00000 -0.00039 -0.00039 1.04643 D16 -1.04757 0.00002 0.00000 0.00009 0.00009 -1.04748 D17 1.04682 0.00001 0.00000 0.00005 0.00005 1.04687 D18 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118 D19 3.14134 -0.00001 0.00000 -0.00003 -0.00003 3.14131 D20 1.04694 0.00001 0.00000 0.00015 0.00016 1.04710 D21 -1.04745 0.00002 0.00000 0.00031 0.00031 -1.04715 D22 -1.04745 -0.00001 0.00000 -0.00008 -0.00008 -1.04753 D23 3.14134 0.00000 0.00000 0.00010 0.00010 3.14144 D24 1.04694 0.00002 0.00000 0.00025 0.00025 1.04720 D25 1.04694 -0.00002 0.00000 -0.00015 -0.00015 1.04679 D26 -1.04745 0.00000 0.00000 0.00003 0.00003 -1.04742 D27 3.14134 0.00001 0.00000 0.00018 0.00018 3.14152 D28 1.04700 0.00001 0.00000 -0.00040 -0.00040 1.04660 D29 3.14140 -0.00001 0.00000 -0.00054 -0.00055 3.14085 D30 -1.04739 0.00000 0.00000 -0.00059 -0.00059 -1.04798 D31 3.14140 0.00000 0.00000 -0.00048 -0.00048 3.14092 D32 -1.04739 -0.00001 0.00000 -0.00063 -0.00063 -1.04802 D33 1.04700 -0.00001 0.00000 -0.00067 -0.00067 1.04634 D34 -1.04739 -0.00001 0.00000 -0.00063 -0.00063 -1.04802 D35 1.04700 -0.00003 0.00000 -0.00078 -0.00078 1.04622 D36 3.14140 -0.00002 0.00000 -0.00082 -0.00082 3.14058 Item Value Threshold Converged? Maximum Force 0.017524 0.000450 NO RMS Force 0.006971 0.000300 NO Maximum Displacement 0.094638 0.001800 NO RMS Displacement 0.039210 0.001200 NO Predicted change in Energy=-6.301840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147216 -0.418868 1.232111 2 1 0 0.942473 -0.430020 1.214668 3 1 0 -0.519752 0.605186 1.213655 4 1 0 -0.521192 -0.946165 2.109605 5 6 0 -2.158881 -1.129832 0.000014 6 1 0 -2.502046 -0.095370 0.000563 7 1 0 -2.502601 -1.646307 -0.896039 8 1 0 -2.502532 -1.647219 0.895573 9 6 0 -0.147234 -2.552644 0.000012 10 1 0 -0.520563 -3.048659 -0.895737 11 1 0 0.942439 -2.531895 -0.000146 12 1 0 -0.520335 -3.048482 0.895957 13 6 0 -0.147127 -0.418925 -1.232115 14 1 0 0.942566 -0.428767 -1.213827 15 1 0 -0.519762 -0.947214 -2.109594 16 1 0 -0.520853 0.604724 -1.214711 17 7 0 -0.650015 -1.130069 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089886 0.000000 3 H 1.089867 1.791579 0.000000 4 H 1.089907 1.791545 1.791485 0.000000 5 C 2.463804 3.403457 2.677677 2.676964 0.000000 6 H 2.677048 3.667527 2.427315 3.015907 1.089897 7 H 3.403449 4.219357 3.667659 3.667435 1.089863 8 H 2.677614 3.667623 3.017601 2.427151 1.089867 9 C 2.463954 2.677384 3.403467 2.677873 2.463964 10 H 3.403369 3.667636 4.219018 3.667774 2.677378 11 H 2.677814 2.427684 3.667778 3.017914 3.403522 12 H 2.677141 3.016244 3.667455 2.427485 2.677455 13 C 2.464225 2.678450 2.677581 3.403675 2.463876 14 H 2.677748 2.428495 3.016638 3.668173 3.403509 15 H 3.403664 3.668288 3.667960 4.219200 2.677780 16 H 2.678485 3.018924 2.428366 3.668288 2.677195 17 N 1.508866 2.121667 2.121557 2.121508 1.508866 6 7 8 9 10 6 H 0.000000 7 H 1.791452 0.000000 8 H 1.791446 1.791612 0.000000 9 C 3.403430 2.678080 2.677547 0.000000 10 H 3.667635 2.427976 3.016791 1.089849 0.000000 11 H 4.219138 3.668132 3.667805 1.089870 1.791508 12 H 3.667394 3.017735 2.427478 1.089852 1.791694 13 C 2.677653 2.677251 3.403483 2.463918 2.677332 14 H 3.667594 3.667775 4.219348 2.678044 3.017576 15 H 3.017921 2.427571 3.667754 2.677055 2.426834 16 H 2.427374 3.015960 3.667641 3.403544 3.667281 17 N 2.121467 2.121671 2.121625 1.508810 2.121347 11 12 13 14 15 11 H 0.000000 12 H 1.791527 0.000000 13 C 2.677600 3.403314 0.000000 14 H 2.428203 3.667993 1.089891 0.000000 15 H 3.016458 3.667243 1.089916 1.791532 0.000000 16 H 3.668074 4.219103 1.089876 1.791564 1.791459 17 N 2.121562 2.121283 1.508894 2.121684 2.121519 16 17 16 H 0.000000 17 N 2.121731 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188359 -0.121468 -0.921861 2 1 0 1.006836 -0.947260 -1.609589 3 1 0 1.296063 0.815187 -1.468567 4 1 0 2.073930 -0.315162 -0.316764 5 6 0 0.226482 1.137509 0.964961 6 1 0 0.349233 2.055638 0.390640 7 1 0 -0.641009 1.209720 1.620739 8 1 0 1.125996 0.924403 1.542258 9 6 0 -0.172702 -1.286073 0.769965 10 1 0 -1.034051 -1.178545 1.428970 11 1 0 -0.334994 -2.094259 0.057005 12 1 0 0.733086 -1.463301 1.349548 13 6 0 -1.242140 0.269990 -0.813028 14 1 0 -1.388333 -0.560647 -1.503341 15 1 0 -2.087780 0.353515 -0.130508 16 1 0 -1.098916 1.201585 -1.360245 17 7 0 -0.000008 -0.000088 -0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309787 4.6304585 4.6299008 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 213.3541383943 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= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.700248 -0.044039 0.694025 0.161377 Ang= -91.11 deg. 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) = -214.181109625 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792818 -0.001219488 -0.002073420 2 1 0.000108281 0.000730429 0.001263789 3 1 0.000666391 0.000341360 0.001242482 4 1 0.000633558 0.000929804 0.000905940 5 6 0.002524933 0.000066991 -0.000007226 6 1 -0.001403930 -0.000405076 -0.000001384 7 1 -0.001364447 0.000185892 0.000341912 8 1 -0.001367312 0.000180561 -0.000346418 9 6 -0.000864126 0.002446713 0.000008688 10 1 0.000669961 -0.001299996 0.000335853 11 1 0.000094991 -0.001454419 0.000000799 12 1 0.000639520 -0.001314718 -0.000352490 13 6 -0.000821827 -0.001238766 0.002081209 14 1 0.000096546 0.000716916 -0.001264667 15 1 0.000644081 0.000946484 -0.000893570 16 1 0.000656240 0.000337281 -0.001238117 17 7 -0.000120042 0.000050032 -0.000003379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524933 RMS 0.001005249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001709749 RMS 0.000904964 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.54D-03 DEPred=-6.30D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9620D-01 Trust test= 8.80D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04735 0.04735 0.05917 0.05918 0.05918 Eigenvalues --- 0.05920 0.05920 0.05920 0.05920 0.05921 Eigenvalues --- 0.14383 0.14386 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17417 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.36406 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 RFO step: Lambda=-2.44644253D-04 EMin= 2.29999635D-03 Quartic linear search produced a step of -0.07986. Iteration 1 RMS(Cart)= 0.00823091 RMS(Int)= 0.00003073 Iteration 2 RMS(Cart)= 0.00002719 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00008 -0.00300 0.00413 0.00113 2.06072 R2 2.05955 0.00007 -0.00300 0.00412 0.00112 2.06067 R3 2.05963 0.00006 -0.00300 0.00409 0.00109 2.06071 R4 2.85134 0.00167 0.00470 -0.00084 0.00386 2.85520 R5 2.05961 0.00005 -0.00300 0.00407 0.00107 2.06068 R6 2.05954 0.00006 -0.00300 0.00409 0.00109 2.06063 R7 2.05955 0.00006 -0.00300 0.00409 0.00109 2.06064 R8 2.85134 0.00161 0.00470 -0.00102 0.00367 2.85502 R9 2.05952 0.00008 -0.00300 0.00414 0.00114 2.06066 R10 2.05956 0.00007 -0.00300 0.00411 0.00111 2.06067 R11 2.05952 0.00009 -0.00300 0.00415 0.00115 2.06068 R12 2.85124 0.00171 0.00471 -0.00072 0.00399 2.85523 R13 2.05960 0.00007 -0.00300 0.00410 0.00110 2.06070 R14 2.05964 0.00004 -0.00301 0.00405 0.00104 2.06068 R15 2.05957 0.00007 -0.00300 0.00412 0.00112 2.06068 R16 2.85140 0.00162 0.00469 -0.00097 0.00372 2.85512 A1 1.92954 -0.00150 -0.00151 -0.00666 -0.00819 1.92135 A2 1.92943 -0.00149 -0.00150 -0.00644 -0.00796 1.92147 A3 1.89155 0.00158 0.00152 0.00700 0.00850 1.90004 A4 1.92936 -0.00149 -0.00150 -0.00657 -0.00808 1.92128 A5 1.89141 0.00154 0.00153 0.00671 0.00823 1.89964 A6 1.89131 0.00155 0.00154 0.00681 0.00833 1.89964 A7 1.92933 -0.00148 -0.00149 -0.00640 -0.00791 1.92142 A8 1.92931 -0.00148 -0.00149 -0.00637 -0.00788 1.92143 A9 1.89126 0.00160 0.00155 0.00716 0.00868 1.89995 A10 1.92963 -0.00147 -0.00152 -0.00658 -0.00812 1.92151 A11 1.89157 0.00150 0.00152 0.00650 0.00800 1.89957 A12 1.89151 0.00151 0.00153 0.00653 0.00803 1.89954 A13 1.92947 -0.00152 -0.00150 -0.00677 -0.00830 1.92117 A14 1.92979 -0.00155 -0.00153 -0.00681 -0.00836 1.92143 A15 1.89121 0.00162 0.00155 0.00717 0.00869 1.89991 A16 1.92950 -0.00151 -0.00151 -0.00663 -0.00816 1.92133 A17 1.89148 0.00154 0.00153 0.00671 0.00821 1.89970 A18 1.89112 0.00163 0.00156 0.00723 0.00876 1.89989 A19 1.92940 -0.00149 -0.00150 -0.00650 -0.00802 1.92138 A20 1.92950 -0.00149 -0.00151 -0.00653 -0.00806 1.92144 A21 1.89153 0.00157 0.00153 0.00697 0.00847 1.90001 A22 1.92930 -0.00149 -0.00149 -0.00661 -0.00812 1.92118 A23 1.89128 0.00156 0.00155 0.00682 0.00834 1.89963 A24 1.89161 0.00153 0.00152 0.00670 0.00819 1.89980 A25 1.91044 0.00003 0.00002 0.00029 0.00030 1.91075 A26 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91064 A27 1.91090 -0.00003 -0.00002 -0.00021 -0.00023 1.91067 A28 1.91068 -0.00001 0.00000 -0.00001 -0.00001 1.91067 A29 1.91050 0.00001 0.00001 0.00006 0.00007 1.91057 A30 1.91060 0.00001 0.00000 -0.00011 -0.00011 1.91050 D1 3.14083 0.00000 -0.00009 -0.00194 -0.00204 3.13879 D2 1.04647 0.00000 -0.00010 -0.00210 -0.00219 1.04428 D3 -1.04807 0.00001 -0.00008 -0.00182 -0.00191 -1.04998 D4 -1.04778 -0.00001 -0.00011 -0.00205 -0.00215 -1.04993 D5 3.14105 -0.00001 -0.00011 -0.00220 -0.00231 3.13874 D6 1.04650 0.00000 -0.00010 -0.00192 -0.00202 1.04448 D7 1.04644 -0.00002 -0.00009 -0.00215 -0.00225 1.04419 D8 -1.04792 -0.00002 -0.00010 -0.00231 -0.00241 -1.05032 D9 3.14073 -0.00001 -0.00009 -0.00203 -0.00212 3.13861 D10 1.04671 -0.00001 0.00001 -0.00036 -0.00035 1.04636 D11 3.14106 0.00000 0.00001 -0.00022 -0.00020 3.14086 D12 -1.04782 0.00000 0.00002 -0.00031 -0.00029 -1.04811 D13 3.14096 0.00001 0.00002 -0.00018 -0.00016 3.14080 D14 -1.04787 0.00002 0.00002 -0.00004 -0.00001 -1.04789 D15 1.04643 0.00002 0.00003 -0.00014 -0.00010 1.04633 D16 -1.04748 -0.00002 -0.00001 -0.00058 -0.00059 -1.04807 D17 1.04687 -0.00001 0.00000 -0.00044 -0.00045 1.04643 D18 3.14118 -0.00001 0.00000 -0.00054 -0.00054 3.14064 D19 3.14131 0.00003 0.00000 0.00315 0.00315 -3.13872 D20 1.04710 0.00001 -0.00001 0.00282 0.00280 1.04990 D21 -1.04715 0.00000 -0.00002 0.00281 0.00279 -1.04436 D22 -1.04753 0.00002 0.00001 0.00299 0.00300 -1.04453 D23 3.14144 0.00000 -0.00001 0.00266 0.00265 -3.13909 D24 1.04720 -0.00001 -0.00002 0.00266 0.00264 1.04983 D25 1.04679 0.00002 0.00001 0.00304 0.00305 1.04984 D26 -1.04742 0.00000 0.00000 0.00271 0.00271 -1.04472 D27 3.14152 0.00000 -0.00001 0.00271 0.00269 -3.13897 D28 1.04660 -0.00001 0.00003 0.00244 0.00247 1.04907 D29 3.14085 0.00002 0.00004 0.00270 0.00274 -3.13960 D30 -1.04798 0.00001 0.00005 0.00266 0.00271 -1.04527 D31 3.14092 0.00000 0.00004 0.00257 0.00261 -3.13966 D32 -1.04802 0.00002 0.00005 0.00283 0.00288 -1.04514 D33 1.04634 0.00001 0.00005 0.00279 0.00285 1.04918 D34 -1.04802 -0.00001 0.00005 0.00241 0.00246 -1.04556 D35 1.04622 0.00002 0.00006 0.00267 0.00273 1.04896 D36 3.14058 0.00001 0.00007 0.00263 0.00270 -3.13991 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.021880 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-1.649969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146383 -0.417542 1.233542 2 1 0 0.944036 -0.425746 1.224779 3 1 0 -0.513261 0.609281 1.221683 4 1 0 -0.517834 -0.937677 2.117077 5 6 0 -2.161018 -1.130173 0.000224 6 1 0 -2.513624 -0.098293 0.000979 7 1 0 -2.513125 -1.645647 -0.893848 8 1 0 -2.512925 -1.646903 0.893658 9 6 0 -0.146338 -2.554419 0.000083 10 1 0 -0.513036 -3.057968 -0.894936 11 1 0 0.944051 -2.542318 0.002561 12 1 0 -0.517253 -3.059442 0.892541 13 6 0 -0.146877 -0.417947 -1.233758 14 1 0 0.943536 -0.425357 -1.224912 15 1 0 -0.517787 -0.938985 -2.116970 16 1 0 -0.514585 0.608595 -1.222787 17 7 0 -0.650207 -1.129988 0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090485 0.000000 3 H 1.090461 1.787457 0.000000 4 H 1.090482 1.787550 1.787409 0.000000 5 C 2.467320 3.411321 2.689380 2.686666 0.000000 6 H 2.687929 3.682434 2.447903 3.027477 1.090463 7 H 3.411085 4.234230 3.682341 3.680772 1.090440 8 H 2.688377 3.681229 3.032593 2.445434 1.090446 9 C 2.467320 2.687014 3.411149 2.689522 2.467268 10 H 3.411261 3.680332 4.234240 3.683460 2.689525 11 H 2.686826 2.444114 3.680026 3.030373 3.411101 12 H 2.689510 3.030199 3.683460 2.449771 2.687056 13 C 2.467300 2.689713 2.686750 3.411133 2.467132 14 H 2.689234 2.449691 3.029614 3.683336 3.411155 15 H 3.411125 3.683426 3.680184 4.234047 2.686870 16 H 2.687393 3.031174 2.444471 3.680443 2.688831 17 N 1.510907 2.130129 2.129817 2.129829 1.510811 6 7 8 9 10 6 H 0.000000 7 H 1.787462 0.000000 8 H 1.787475 1.787507 0.000000 9 C 3.411246 2.688245 2.687527 0.000000 10 H 3.683027 2.448471 3.031457 1.090453 0.000000 11 H 4.234239 3.682341 3.680558 1.090459 1.787316 12 H 3.680867 3.028780 2.444990 1.090463 1.787482 13 C 2.688540 2.687363 3.410926 2.467159 2.686742 14 H 3.682626 3.680654 4.234104 2.687254 3.026735 15 H 3.029164 2.444743 3.680435 2.688775 2.446114 16 H 2.448153 3.030507 3.682387 3.411110 3.681191 17 N 2.129958 2.129667 2.129647 1.510922 2.130018 11 12 13 14 15 11 H 0.000000 12 H 1.787426 0.000000 13 C 2.689156 3.411132 0.000000 14 H 2.447082 3.681835 1.090473 0.000000 15 H 3.033160 3.681507 1.090467 1.787469 0.000000 16 H 3.682031 4.234279 1.090468 1.787506 1.787338 17 N 2.129868 2.130012 1.510863 2.130054 2.129772 16 17 16 H 0.000000 17 N 2.129900 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480857 -0.145766 -0.262308 2 1 0 1.630926 -0.919709 -1.015733 3 1 0 1.870352 0.807255 -0.621683 4 1 0 1.977211 -0.426537 0.667181 5 6 0 -0.223590 1.067209 1.045830 6 1 0 0.181413 2.010796 0.678781 7 1 0 -1.294589 1.164284 1.226374 8 1 0 0.285921 0.772762 1.963856 9 6 0 -0.555557 -1.314833 0.495298 10 1 0 -1.624277 -1.199216 0.678485 11 1 0 -0.386566 -2.077542 -0.265503 12 1 0 -0.044545 -1.587759 1.419141 13 6 0 -0.701704 0.393368 -1.278840 14 1 0 -0.535709 -0.383884 -2.025471 15 1 0 -1.768342 0.497608 -1.077508 16 1 0 -0.292262 1.341798 -1.628062 17 7 0 0.000061 0.000040 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103611 4.6101854 4.6098842 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 212.9394191236 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= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969033 -0.034494 0.243322 0.024089 Ang= -28.59 deg. 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) = -214.181268087 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290896 -0.000289198 -0.000571422 2 1 -0.000248473 0.000017580 0.000039821 3 1 0.000092244 -0.000200850 0.000084266 4 1 0.000158803 0.000104884 -0.000134119 5 6 0.000670741 0.000016843 0.000001435 6 1 0.000026724 -0.000244476 0.000016756 7 1 -0.000006393 0.000122514 0.000229518 8 1 -0.000015870 0.000082345 -0.000223219 9 6 -0.000217853 0.000599803 0.000019666 10 1 0.000081434 0.000067283 0.000192863 11 1 -0.000216236 -0.000037265 -0.000021626 12 1 0.000104754 0.000141033 -0.000199438 13 6 -0.000249636 -0.000340243 0.000557519 14 1 -0.000227234 0.000031574 -0.000034583 15 1 0.000113274 0.000151482 0.000115187 16 1 0.000123491 -0.000136941 -0.000091070 17 7 0.000101127 -0.000086367 0.000018446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670741 RMS 0.000222791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809399 RMS 0.000186771 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-04 DEPred=-1.65D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 8.4853D-01 1.3015D-01 Trust test= 9.60D-01 RLast= 4.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04732 Eigenvalues --- 0.04734 0.04735 0.05829 0.05829 0.05829 Eigenvalues --- 0.05830 0.05831 0.05831 0.05832 0.05833 Eigenvalues --- 0.14383 0.14385 0.14970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.28519 Eigenvalues --- 0.28519 0.28520 0.34332 0.37151 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.31838210D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99261 0.00739 Iteration 1 RMS(Cart)= 0.00355833 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06072 -0.00025 -0.00001 -0.00058 -0.00059 2.06013 R2 2.06067 -0.00022 -0.00001 -0.00050 -0.00050 2.06017 R3 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06022 R4 2.85520 -0.00074 -0.00003 -0.00245 -0.00248 2.85272 R5 2.06068 -0.00024 -0.00001 -0.00055 -0.00056 2.06012 R6 2.06063 -0.00024 -0.00001 -0.00056 -0.00057 2.06006 R7 2.06064 -0.00022 -0.00001 -0.00050 -0.00051 2.06013 R8 2.85502 -0.00068 -0.00003 -0.00222 -0.00225 2.85277 R9 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06068 -0.00026 -0.00001 -0.00060 -0.00061 2.06006 R12 2.85523 -0.00081 -0.00003 -0.00267 -0.00270 2.85253 R13 2.06070 -0.00022 -0.00001 -0.00051 -0.00052 2.06017 R14 2.06068 -0.00020 -0.00001 -0.00046 -0.00046 2.06022 R15 2.06068 -0.00018 -0.00001 -0.00038 -0.00039 2.06029 R16 2.85512 -0.00067 -0.00003 -0.00218 -0.00221 2.85291 A1 1.92135 -0.00005 0.00006 -0.00068 -0.00062 1.92074 A2 1.92147 -0.00007 0.00006 -0.00111 -0.00105 1.92042 A3 1.90004 0.00002 -0.00006 0.00046 0.00040 1.90044 A4 1.92128 -0.00006 0.00006 -0.00059 -0.00053 1.92074 A5 1.89964 0.00010 -0.00006 0.00117 0.00110 1.90075 A6 1.89964 0.00007 -0.00006 0.00082 0.00075 1.90039 A7 1.92142 -0.00007 0.00006 -0.00080 -0.00074 1.92068 A8 1.92143 -0.00007 0.00006 -0.00077 -0.00071 1.92072 A9 1.89995 0.00004 -0.00006 0.00070 0.00063 1.90058 A10 1.92151 -0.00011 0.00006 -0.00111 -0.00105 1.92046 A11 1.89957 0.00010 -0.00006 0.00098 0.00092 1.90050 A12 1.89954 0.00011 -0.00006 0.00106 0.00100 1.90054 A13 1.92117 -0.00004 0.00006 -0.00054 -0.00048 1.92069 A14 1.92143 -0.00001 0.00006 -0.00048 -0.00042 1.92102 A15 1.89991 0.00006 -0.00006 0.00082 0.00076 1.90066 A16 1.92133 -0.00001 0.00006 -0.00057 -0.00051 1.92082 A17 1.89970 0.00005 -0.00006 0.00073 0.00067 1.90037 A18 1.89989 -0.00005 -0.00006 0.00007 0.00001 1.89989 A19 1.92138 -0.00006 0.00006 -0.00093 -0.00087 1.92051 A20 1.92144 -0.00009 0.00006 -0.00101 -0.00096 1.92048 A21 1.90001 0.00001 -0.00006 0.00036 0.00030 1.90030 A22 1.92118 -0.00010 0.00006 -0.00079 -0.00073 1.92045 A23 1.89963 0.00009 -0.00006 0.00103 0.00096 1.90059 A24 1.89980 0.00015 -0.00006 0.00141 0.00135 1.90115 A25 1.91075 -0.00001 0.00000 -0.00012 -0.00012 1.91062 A26 1.91064 -0.00002 0.00000 -0.00032 -0.00032 1.91032 A27 1.91067 0.00001 0.00000 0.00013 0.00013 1.91080 A28 1.91067 0.00001 0.00000 -0.00001 -0.00001 1.91066 A29 1.91057 0.00001 0.00000 0.00028 0.00028 1.91085 A30 1.91050 0.00000 0.00000 0.00005 0.00005 1.91055 D1 3.13879 -0.00001 0.00002 0.00677 0.00679 -3.13761 D2 1.04428 0.00000 0.00002 0.00706 0.00707 1.05135 D3 -1.04998 0.00001 0.00001 0.00712 0.00713 -1.04284 D4 -1.04993 0.00000 0.00002 0.00691 0.00693 -1.04301 D5 3.13874 0.00001 0.00002 0.00720 0.00722 -3.13723 D6 1.04448 0.00002 0.00001 0.00726 0.00728 1.05175 D7 1.04419 0.00003 0.00002 0.00736 0.00738 1.05157 D8 -1.05032 0.00004 0.00002 0.00765 0.00767 -1.04265 D9 3.13861 0.00004 0.00002 0.00771 0.00773 -3.13685 D10 1.04636 0.00001 0.00000 -0.00358 -0.00358 1.04279 D11 3.14086 -0.00002 0.00000 -0.00406 -0.00406 3.13680 D12 -1.04811 -0.00001 0.00000 -0.00383 -0.00383 -1.05194 D13 3.14080 0.00001 0.00000 -0.00355 -0.00355 3.13725 D14 -1.04789 -0.00002 0.00000 -0.00403 -0.00403 -1.05192 D15 1.04633 -0.00001 0.00000 -0.00381 -0.00381 1.04252 D16 -1.04807 0.00000 0.00000 -0.00369 -0.00369 -1.05176 D17 1.04643 -0.00002 0.00000 -0.00417 -0.00417 1.04226 D18 3.14064 -0.00002 0.00000 -0.00395 -0.00394 3.13670 D19 -3.13872 -0.00003 -0.00002 -0.00525 -0.00527 3.13919 D20 1.04990 -0.00001 -0.00002 -0.00490 -0.00492 1.04499 D21 -1.04436 -0.00002 -0.00002 -0.00526 -0.00528 -1.04964 D22 -1.04453 -0.00001 -0.00002 -0.00498 -0.00501 -1.04954 D23 -3.13909 0.00001 -0.00002 -0.00463 -0.00465 3.13944 D24 1.04983 -0.00001 -0.00002 -0.00500 -0.00502 1.04482 D25 1.04984 -0.00002 -0.00002 -0.00520 -0.00522 1.04462 D26 -1.04472 0.00000 -0.00002 -0.00485 -0.00487 -1.04958 D27 -3.13897 -0.00002 -0.00002 -0.00521 -0.00523 3.13898 D28 1.04907 0.00000 -0.00002 0.00015 0.00013 1.04920 D29 -3.13960 0.00000 -0.00002 0.00025 0.00023 -3.13937 D30 -1.04527 0.00001 -0.00002 0.00043 0.00041 -1.04486 D31 -3.13966 -0.00002 -0.00002 -0.00016 -0.00018 -3.13984 D32 -1.04514 -0.00002 -0.00002 -0.00006 -0.00008 -1.04522 D33 1.04918 -0.00001 -0.00002 0.00013 0.00010 1.04929 D34 -1.04556 0.00001 -0.00002 0.00033 0.00031 -1.04525 D35 1.04896 0.00001 -0.00002 0.00043 0.00041 1.04937 D36 -3.13991 0.00002 -0.00002 0.00061 0.00059 -3.13931 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.011198 0.001800 NO RMS Displacement 0.003559 0.001200 NO Predicted change in Energy=-5.940249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147372 -0.418124 1.232501 2 1 0 0.942742 -0.420301 1.221190 3 1 0 -0.519187 0.606678 1.224980 4 1 0 -0.512717 -0.941823 2.116154 5 6 0 -2.159895 -1.129682 -0.000587 6 1 0 -2.512755 -0.098209 0.003621 7 1 0 -2.512630 -1.641646 -0.896059 8 1 0 -2.513277 -1.649217 0.890306 9 6 0 -0.147316 -2.553177 0.000921 10 1 0 -0.517460 -3.059148 -0.890981 11 1 0 0.942818 -2.542145 -0.000945 12 1 0 -0.514549 -3.055991 0.895751 13 6 0 -0.146204 -0.419090 -1.232886 14 1 0 0.943925 -0.427009 -1.223714 15 1 0 -0.516111 -0.939504 -2.116583 16 1 0 -0.512371 0.607800 -1.223578 17 7 0 -0.650272 -1.129941 -0.000092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 H 1.090194 1.786599 0.000000 4 H 1.090220 1.786422 1.786641 0.000000 5 C 2.465171 3.409151 2.684936 2.688694 0.000000 6 H 2.684684 3.677863 2.441905 3.028965 1.090167 7 H 3.409138 4.232496 3.677986 3.682775 1.090137 8 H 2.688902 3.682904 3.029433 2.450581 1.090176 9 C 2.464800 2.688204 3.409002 2.684062 2.465119 10 H 3.408981 3.681979 4.232680 3.677764 2.685746 11 H 2.687260 2.448640 3.681771 3.026833 3.409087 12 H 2.684504 3.029268 3.677439 2.441125 2.687238 13 C 2.465387 2.684827 2.689316 3.409347 2.465452 14 H 2.687750 2.444914 3.034026 3.679886 3.409324 15 H 3.409423 3.679477 3.681947 4.232738 2.686193 16 H 2.686646 3.025101 2.448568 3.681730 2.688659 17 N 1.509595 2.129040 2.129279 2.129039 1.509622 6 7 8 9 10 6 H 0.000000 7 H 1.786510 0.000000 8 H 1.786571 1.786380 0.000000 9 C 3.409131 2.688899 2.684385 0.000000 10 H 3.680852 2.447457 3.023933 1.090185 0.000000 11 H 4.232473 3.681338 3.679163 1.090191 1.786580 12 H 3.679293 3.033692 2.444168 1.090139 1.786737 13 C 2.689326 2.684784 3.409426 2.465078 2.687869 14 H 3.682811 3.678380 4.232625 2.685355 3.028946 15 H 3.031440 2.443107 3.678823 2.687708 2.448467 16 H 2.450715 3.027922 3.683240 3.409464 3.682005 17 N 2.129161 2.129079 2.129141 1.509493 2.129123 11 12 13 14 15 11 H 0.000000 12 H 1.786622 0.000000 13 C 2.685333 3.408815 0.000000 14 H 2.443147 3.678427 1.090197 0.000000 15 H 3.028672 3.681531 1.090221 1.786497 0.000000 16 H 3.678935 4.232603 1.090260 1.786513 1.786512 17 N 2.128910 2.128527 1.509693 2.129044 2.129272 16 17 16 H 0.000000 17 N 2.129713 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 0.627738 -0.984422 -0.956856 2 1 0 0.087205 -1.929205 -0.896124 3 1 0 0.565584 -0.582605 -1.968391 4 1 0 1.670958 -1.132359 -0.676878 5 6 0 0.735544 1.316112 -0.077659 6 1 0 0.672478 1.696204 -1.097471 7 1 0 0.272119 2.020746 0.613085 8 1 0 1.778061 1.154539 0.197179 9 6 0 0.084883 -0.541660 1.406300 10 1 0 -0.368435 0.176849 2.089492 11 1 0 -0.450766 -1.490085 1.451982 12 1 0 1.133599 -0.691862 1.663272 13 6 0 -1.448127 0.209978 -0.371770 14 1 0 -1.970096 -0.745167 -0.310317 15 1 0 -1.891311 0.923256 0.323503 16 1 0 -1.499351 0.598861 -1.389027 17 7 0 -0.000039 0.000112 -0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171039 4.6166076 4.6156648 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 213.0703736519 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 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.833960 0.299262 -0.435531 0.158953 Ang= 66.98 deg. 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. SCF Done: E(RB3LYP) = -214.181265917 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021308 -0.000063003 -0.000007850 2 1 -0.000000330 -0.000022306 -0.000000399 3 1 0.000032359 -0.000006891 -0.000052287 4 1 -0.000021657 0.000053935 -0.000025512 5 6 0.000100691 -0.000040712 -0.000005576 6 1 0.000011083 0.000040052 -0.000014570 7 1 0.000006951 -0.000011507 -0.000005045 8 1 -0.000028069 0.000025312 0.000047621 9 6 0.000012340 0.000044280 -0.000014454 10 1 0.000016123 0.000011677 0.000013775 11 1 -0.000037322 0.000021664 0.000009950 12 1 -0.000021335 -0.000046680 -0.000019797 13 6 -0.000059128 0.000066330 0.000001128 14 1 -0.000026807 -0.000046609 0.000031689 15 1 0.000004810 -0.000001549 0.000043397 16 1 -0.000048264 -0.000098391 0.000067348 17 7 0.000079862 0.000074398 -0.000069416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100691 RMS 0.000040917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198202 RMS 0.000040713 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.17D-06 DEPred=-5.94D-06 R=-3.65D-01 Trust test=-3.65D-01 RLast= 2.97D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00340 0.04724 Eigenvalues --- 0.04736 0.04786 0.05811 0.05820 0.05822 Eigenvalues --- 0.05823 0.05823 0.05823 0.05827 0.05887 Eigenvalues --- 0.13200 0.14385 0.14411 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.16904 0.28451 Eigenvalues --- 0.28519 0.28547 0.30098 0.36597 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.32858148D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83902 0.15652 0.00446 Iteration 1 RMS(Cart)= 0.00333449 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00000 0.00009 -0.00023 -0.00014 2.05999 R2 2.06017 -0.00002 0.00008 -0.00023 -0.00015 2.06001 R3 2.06022 -0.00004 0.00007 -0.00027 -0.00020 2.06002 R4 2.85272 -0.00009 0.00038 -0.00121 -0.00083 2.85189 R5 2.06012 0.00003 0.00009 -0.00014 -0.00006 2.06006 R6 2.06006 0.00001 0.00009 -0.00020 -0.00011 2.05995 R7 2.06013 0.00004 0.00008 -0.00011 -0.00004 2.06010 R8 2.85277 -0.00009 0.00035 -0.00112 -0.00077 2.85200 R9 2.06015 -0.00002 0.00008 -0.00024 -0.00017 2.05999 R10 2.06016 -0.00004 0.00008 -0.00027 -0.00019 2.05997 R11 2.06006 0.00001 0.00009 -0.00021 -0.00012 2.05995 R12 2.85253 -0.00004 0.00042 -0.00114 -0.00073 2.85180 R13 2.06017 -0.00003 0.00008 -0.00026 -0.00018 2.06000 R14 2.06022 -0.00004 0.00007 -0.00026 -0.00019 2.06003 R15 2.06029 -0.00007 0.00006 -0.00031 -0.00025 2.06004 R16 2.85291 -0.00020 0.00034 -0.00142 -0.00108 2.85183 A1 1.92074 0.00001 0.00014 -0.00039 -0.00025 1.92048 A2 1.92042 0.00001 0.00020 -0.00034 -0.00013 1.92028 A3 1.90044 -0.00001 -0.00010 0.00022 0.00012 1.90056 A4 1.92074 0.00001 0.00012 -0.00026 -0.00014 1.92060 A5 1.90075 -0.00005 -0.00021 0.00020 -0.00001 1.90073 A6 1.90039 0.00003 -0.00016 0.00059 0.00043 1.90082 A7 1.92068 0.00002 0.00015 -0.00039 -0.00023 1.92044 A8 1.92072 -0.00001 0.00015 -0.00045 -0.00030 1.92042 A9 1.90058 -0.00004 -0.00014 0.00009 -0.00005 1.90053 A10 1.92046 0.00001 0.00021 -0.00035 -0.00015 1.92031 A11 1.90050 -0.00001 -0.00018 0.00041 0.00022 1.90072 A12 1.90054 0.00004 -0.00020 0.00072 0.00052 1.90107 A13 1.92069 0.00001 0.00011 -0.00033 -0.00021 1.92048 A14 1.92102 -0.00003 0.00010 -0.00040 -0.00029 1.92072 A15 1.90066 0.00000 -0.00016 0.00033 0.00017 1.90084 A16 1.92082 0.00000 0.00012 -0.00020 -0.00008 1.92074 A17 1.90037 -0.00004 -0.00014 0.00013 -0.00002 1.90035 A18 1.89989 0.00006 -0.00004 0.00048 0.00044 1.90034 A19 1.92051 0.00003 0.00018 -0.00023 -0.00006 1.92045 A20 1.92048 0.00009 0.00019 0.00005 0.00024 1.92072 A21 1.90030 -0.00005 -0.00009 0.00003 -0.00006 1.90024 A22 1.92045 0.00005 0.00015 -0.00019 -0.00004 1.92041 A23 1.90059 0.00000 -0.00019 0.00044 0.00025 1.90084 A24 1.90115 -0.00013 -0.00025 -0.00009 -0.00034 1.90081 A25 1.91062 0.00000 0.00002 -0.00010 -0.00008 1.91054 A26 1.91032 0.00001 0.00005 0.00015 0.00020 1.91052 A27 1.91080 -0.00001 -0.00002 -0.00014 -0.00016 1.91064 A28 1.91066 0.00001 0.00000 0.00020 0.00020 1.91086 A29 1.91085 -0.00003 -0.00005 -0.00029 -0.00033 1.91052 A30 1.91055 0.00002 -0.00001 0.00018 0.00017 1.91072 D1 -3.13761 0.00001 -0.00108 -0.00578 -0.00687 3.13871 D2 1.05135 -0.00001 -0.00113 -0.00606 -0.00719 1.04417 D3 -1.04284 -0.00003 -0.00114 -0.00628 -0.00742 -1.05026 D4 -1.04301 -0.00001 -0.00111 -0.00600 -0.00711 -1.05011 D5 -3.13723 -0.00003 -0.00115 -0.00628 -0.00743 3.13852 D6 1.05175 -0.00005 -0.00116 -0.00650 -0.00766 1.04409 D7 1.05157 -0.00001 -0.00118 -0.00585 -0.00703 1.04454 D8 -1.04265 -0.00003 -0.00122 -0.00613 -0.00735 -1.05000 D9 -3.13685 -0.00005 -0.00123 -0.00635 -0.00758 3.13875 D10 1.04279 0.00000 0.00058 0.00331 0.00389 1.04668 D11 3.13680 0.00002 0.00065 0.00355 0.00421 3.14101 D12 -1.05194 0.00003 0.00062 0.00372 0.00434 -1.04761 D13 3.13725 -0.00001 0.00057 0.00314 0.00371 3.14096 D14 -1.05192 0.00001 0.00065 0.00338 0.00403 -1.04789 D15 1.04252 0.00001 0.00061 0.00355 0.00416 1.04668 D16 -1.05176 0.00001 0.00060 0.00338 0.00397 -1.04779 D17 1.04226 0.00003 0.00067 0.00362 0.00429 1.04655 D18 3.13670 0.00004 0.00064 0.00379 0.00442 3.14112 D19 3.13919 0.00002 0.00084 0.00313 0.00397 -3.14003 D20 1.04499 0.00001 0.00078 0.00304 0.00382 1.04880 D21 -1.04964 0.00003 0.00084 0.00316 0.00400 -1.04564 D22 -1.04954 0.00001 0.00079 0.00301 0.00380 -1.04573 D23 3.13944 -0.00001 0.00074 0.00292 0.00366 -3.14009 D24 1.04482 0.00001 0.00080 0.00304 0.00383 1.04865 D25 1.04462 0.00002 0.00083 0.00313 0.00396 1.04858 D26 -1.04958 0.00001 0.00077 0.00304 0.00381 -1.04577 D27 3.13898 0.00003 0.00083 0.00315 0.00399 -3.14022 D28 1.04920 0.00001 -0.00003 -0.00109 -0.00113 1.04807 D29 -3.13937 -0.00001 -0.00005 -0.00147 -0.00152 -3.14089 D30 -1.04486 -0.00001 -0.00008 -0.00130 -0.00138 -1.04624 D31 -3.13984 0.00002 0.00002 -0.00110 -0.00108 -3.14092 D32 -1.04522 -0.00001 0.00000 -0.00148 -0.00148 -1.04670 D33 1.04929 0.00000 -0.00003 -0.00130 -0.00133 1.04796 D34 -1.04525 0.00000 -0.00006 -0.00112 -0.00118 -1.04643 D35 1.04937 -0.00002 -0.00008 -0.00150 -0.00158 1.04779 D36 -3.13931 -0.00001 -0.00011 -0.00132 -0.00143 -3.14074 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011998 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-1.666774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147041 -0.418637 1.232085 2 1 0 0.942999 -0.426650 1.223972 3 1 0 -0.513073 0.608129 1.221208 4 1 0 -0.517575 -0.938014 2.116000 5 6 0 -2.159374 -1.130153 0.000183 6 1 0 -2.512349 -0.098743 0.000720 7 1 0 -2.512667 -1.645282 -0.893181 8 1 0 -2.512768 -1.646250 0.893043 9 6 0 -0.146800 -2.552836 0.000026 10 1 0 -0.513856 -3.057496 -0.893787 11 1 0 0.943227 -2.541379 0.001406 12 1 0 -0.516373 -3.057729 0.892643 13 6 0 -0.147475 -0.418641 -1.232337 14 1 0 0.942572 -0.424869 -1.223170 15 1 0 -0.516478 -0.939290 -2.116148 16 1 0 -0.515440 0.607460 -1.222605 17 7 0 -0.650160 -1.130150 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090100 0.000000 3 H 1.090112 1.786314 0.000000 4 H 1.090116 1.786192 1.786402 0.000000 5 C 2.464412 3.408416 2.687533 2.684978 0.000000 6 H 2.685754 3.680122 2.446705 3.026204 1.090137 7 H 3.408460 4.231906 3.680608 3.679102 1.090079 8 H 2.686754 3.679574 3.031286 2.444999 1.090157 9 C 2.464300 2.684469 3.408392 2.687466 2.464646 10 H 3.408440 3.678136 4.232021 3.681173 2.687296 11 H 2.685012 2.442693 3.678059 3.029229 3.408474 12 H 2.686342 3.026900 3.680554 2.447406 2.685421 13 C 2.464422 2.687499 2.684734 3.408531 2.464365 14 H 2.686182 2.447143 3.026709 3.680408 3.408238 15 H 3.408552 3.680934 3.678649 4.232148 2.685962 16 H 2.685907 3.030210 2.443814 3.678964 2.686453 17 N 1.509156 2.128689 2.128824 2.128894 1.509214 6 7 8 9 10 6 H 0.000000 7 H 1.786293 0.000000 8 H 1.786342 1.786224 0.000000 9 C 3.408577 2.686782 2.686481 0.000000 10 H 3.680806 2.447365 3.029856 1.090097 0.000000 11 H 4.231723 3.680554 3.679698 1.090088 1.786292 12 H 3.679001 3.028096 2.444968 1.090076 1.786432 13 C 2.686149 2.685854 3.408647 2.464449 2.685593 14 H 3.679775 3.679263 4.231962 2.685365 3.026615 15 H 3.028390 2.445167 3.679700 2.686704 2.445602 16 H 2.445995 3.028577 3.680284 3.408546 3.679677 17 N 2.128744 2.128841 2.129153 1.509108 2.128848 11 12 13 14 15 11 H 0.000000 12 H 1.786435 0.000000 13 C 2.686590 3.408286 0.000000 14 H 2.445240 3.679285 1.090103 0.000000 15 H 3.030092 3.679756 1.090119 1.786300 0.000000 16 H 3.679823 4.231770 1.090126 1.786477 1.786296 17 N 2.128485 2.128467 1.509124 2.128432 2.128883 16 17 16 H 0.000000 17 N 2.128864 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 -0.542380 -0.951289 -1.038364 2 1 0 -1.448100 -0.524426 -1.469382 3 1 0 0.209745 -1.093004 -1.814618 4 1 0 -0.769787 -1.904126 -0.560095 5 6 0 1.253046 -0.580705 0.608584 6 1 0 1.992332 -0.727983 -0.178921 7 1 0 1.637063 0.113471 1.356195 8 1 0 1.009686 -1.535240 1.075575 9 6 0 -1.033740 0.208771 1.079560 10 1 0 -0.633607 0.897955 1.823355 11 1 0 -1.934356 0.626659 0.629500 12 1 0 -1.258732 -0.751883 1.543014 13 6 0 0.323097 1.323202 -0.649759 14 1 0 -0.587922 1.734100 -1.085111 15 1 0 0.714416 2.002576 0.107658 16 1 0 1.069305 1.161729 -1.427881 17 7 0 -0.000025 0.000042 0.000083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192321 4.6187576 4.6184172 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 213.1182663893 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709100 -0.040108 0.229829 0.665392 Ang= -89.68 deg. 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. SCF Done: E(RB3LYP) = -214.181264044 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042042 -0.000021845 0.000062751 2 1 0.000062140 0.000057898 -0.000042546 3 1 -0.000033203 0.000057035 0.000040470 4 1 -0.000022619 -0.000030749 0.000021996 5 6 -0.000122961 0.000045730 -0.000044943 6 1 -0.000033898 0.000011928 0.000031663 7 1 -0.000002378 -0.000054558 -0.000057613 8 1 0.000001263 0.000013352 0.000043724 9 6 0.000032352 -0.000166502 -0.000032245 10 1 -0.000047484 0.000023126 -0.000042669 11 1 0.000022603 -0.000028121 0.000019612 12 1 0.000022736 -0.000005379 0.000041552 13 6 0.000069934 0.000032383 -0.000122544 14 1 0.000059218 0.000052235 -0.000008158 15 1 -0.000002652 -0.000067321 0.000013199 16 1 0.000031515 0.000032412 0.000010197 17 7 -0.000078607 0.000048376 0.000065556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166502 RMS 0.000052088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176823 RMS 0.000046237 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.87D-06 DEPred=-1.67D-06 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.81D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00206 0.00230 0.00231 0.00507 0.04732 Eigenvalues --- 0.04734 0.04874 0.05776 0.05820 0.05820 Eigenvalues --- 0.05821 0.05823 0.05824 0.05847 0.05922 Eigenvalues --- 0.12599 0.14389 0.14544 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16564 0.17291 0.28394 Eigenvalues --- 0.28522 0.28731 0.34535 0.36619 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37392 0.38559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.75510724D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57970 0.37420 0.04483 0.00126 Iteration 1 RMS(Cart)= 0.00178592 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00006 0.00008 0.00000 0.00009 2.06008 R2 2.06001 0.00006 0.00009 0.00000 0.00008 2.06010 R3 2.06002 0.00004 0.00010 -0.00006 0.00004 2.06006 R4 2.85189 0.00011 0.00046 -0.00029 0.00017 2.85206 R5 2.06006 0.00002 0.00005 -0.00001 0.00004 2.06010 R6 2.05995 0.00007 0.00007 0.00004 0.00011 2.06006 R7 2.06010 0.00003 0.00004 0.00002 0.00006 2.06015 R8 2.85200 0.00016 0.00042 -0.00017 0.00026 2.85226 R9 2.05999 0.00004 0.00009 -0.00005 0.00005 2.06003 R10 2.05997 0.00002 0.00010 -0.00009 0.00002 2.05999 R11 2.05995 0.00003 0.00008 -0.00004 0.00004 2.05999 R12 2.85180 0.00018 0.00043 -0.00011 0.00032 2.85212 R13 2.06000 0.00006 0.00010 -0.00003 0.00007 2.06007 R14 2.06003 0.00002 0.00010 -0.00009 0.00001 2.06004 R15 2.06004 0.00002 0.00012 -0.00013 0.00000 2.06004 R16 2.85183 0.00016 0.00055 -0.00034 0.00021 2.85204 A1 1.92048 -0.00002 0.00014 -0.00026 -0.00011 1.92037 A2 1.92028 0.00003 0.00012 0.00012 0.00023 1.92052 A3 1.90056 -0.00001 -0.00008 0.00004 -0.00004 1.90052 A4 1.92060 -0.00001 0.00009 -0.00016 -0.00007 1.92054 A5 1.90073 0.00004 -0.00006 0.00009 0.00003 1.90076 A6 1.90082 -0.00003 -0.00023 0.00017 -0.00005 1.90077 A7 1.92044 0.00001 0.00014 0.00002 0.00016 1.92061 A8 1.92042 -0.00003 0.00017 -0.00034 -0.00017 1.92025 A9 1.90053 0.00005 -0.00002 0.00016 0.00014 1.90067 A10 1.92031 0.00002 0.00012 -0.00004 0.00008 1.92039 A11 1.90072 -0.00003 -0.00015 0.00006 -0.00009 1.90063 A12 1.90107 -0.00003 -0.00028 0.00015 -0.00013 1.90094 A13 1.92048 0.00002 0.00012 -0.00002 0.00010 1.92059 A14 1.92072 0.00003 0.00015 -0.00005 0.00010 1.92082 A15 1.90084 -0.00008 -0.00012 -0.00018 -0.00030 1.90054 A16 1.92074 -0.00003 0.00007 -0.00017 -0.00010 1.92064 A17 1.90035 0.00005 -0.00003 0.00015 0.00012 1.90047 A18 1.90034 0.00001 -0.00020 0.00028 0.00008 1.90042 A19 1.92045 0.00001 0.00007 0.00001 0.00008 1.92053 A20 1.92072 -0.00005 -0.00005 -0.00005 -0.00010 1.92062 A21 1.90024 0.00006 0.00000 0.00012 0.00012 1.90037 A22 1.92041 0.00004 0.00006 0.00019 0.00025 1.92066 A23 1.90084 -0.00008 -0.00016 -0.00013 -0.00029 1.90055 A24 1.90081 0.00002 0.00007 -0.00014 -0.00007 1.90074 A25 1.91054 0.00000 0.00004 0.00009 0.00013 1.91067 A26 1.91052 0.00003 -0.00007 0.00022 0.00016 1.91067 A27 1.91064 -0.00002 0.00006 -0.00009 -0.00003 1.91062 A28 1.91086 -0.00003 -0.00008 -0.00007 -0.00015 1.91070 A29 1.91052 0.00004 0.00013 -0.00003 0.00009 1.91061 A30 1.91072 -0.00003 -0.00007 -0.00012 -0.00020 1.91052 D1 3.13871 0.00001 0.00258 0.00141 0.00399 -3.14049 D2 1.04417 0.00003 0.00270 0.00130 0.00400 1.04817 D3 -1.05026 0.00005 0.00279 0.00137 0.00416 -1.04610 D4 -1.05011 0.00000 0.00267 0.00118 0.00385 -1.04627 D5 3.13852 0.00002 0.00279 0.00107 0.00386 -3.14080 D6 1.04409 0.00004 0.00289 0.00114 0.00402 1.04812 D7 1.04454 -0.00001 0.00262 0.00114 0.00376 1.04830 D8 -1.05000 0.00001 0.00274 0.00103 0.00377 -1.04623 D9 3.13875 0.00003 0.00283 0.00110 0.00393 -3.14050 D10 1.04668 -0.00002 -0.00147 0.00323 0.00176 1.04844 D11 3.14101 0.00001 -0.00158 0.00352 0.00194 -3.14023 D12 -1.04761 -0.00002 -0.00165 0.00331 0.00166 -1.04594 D13 3.14096 0.00001 -0.00140 0.00339 0.00199 -3.14023 D14 -1.04789 0.00003 -0.00151 0.00368 0.00217 -1.04572 D15 1.04668 0.00000 -0.00157 0.00346 0.00189 1.04857 D16 -1.04779 0.00000 -0.00150 0.00346 0.00196 -1.04583 D17 1.04655 0.00002 -0.00161 0.00374 0.00213 1.04868 D18 3.14112 0.00000 -0.00168 0.00353 0.00186 -3.14021 D19 -3.14003 0.00000 -0.00143 0.00076 -0.00067 -3.14070 D20 1.04880 -0.00001 -0.00138 0.00056 -0.00082 1.04798 D21 -1.04564 -0.00002 -0.00144 0.00072 -0.00072 -1.04637 D22 -1.04573 0.00000 -0.00137 0.00072 -0.00065 -1.04638 D23 -3.14009 0.00000 -0.00133 0.00052 -0.00081 -3.14089 D24 1.04865 -0.00001 -0.00138 0.00068 -0.00071 1.04795 D25 1.04858 0.00000 -0.00143 0.00077 -0.00066 1.04792 D26 -1.04577 -0.00001 -0.00138 0.00057 -0.00081 -1.04659 D27 -3.14022 -0.00002 -0.00144 0.00072 -0.00071 -3.14093 D28 1.04807 -0.00001 0.00046 -0.00285 -0.00239 1.04569 D29 -3.14089 0.00001 0.00063 -0.00282 -0.00219 3.14011 D30 -1.04624 -0.00003 0.00056 -0.00300 -0.00244 -1.04868 D31 -3.14092 -0.00002 0.00046 -0.00285 -0.00239 3.13988 D32 -1.04670 0.00000 0.00062 -0.00281 -0.00219 -1.04889 D33 1.04796 -0.00003 0.00055 -0.00299 -0.00244 1.04551 D34 -1.04643 0.00000 0.00048 -0.00278 -0.00230 -1.04873 D35 1.04779 0.00002 0.00064 -0.00274 -0.00210 1.04569 D36 -3.14074 -0.00002 0.00057 -0.00292 -0.00235 3.14009 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005837 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-7.374321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146847 -0.418799 1.232343 2 1 0 0.943240 -0.423648 1.222202 3 1 0 -0.515765 0.607000 1.223560 4 1 0 -0.514486 -0.940423 2.116170 5 6 0 -2.159520 -1.129637 0.000014 6 1 0 -2.512360 -0.098159 -0.001226 7 1 0 -2.512732 -1.646402 -0.892506 8 1 0 -2.513083 -1.644009 0.893838 9 6 0 -0.147374 -2.553123 -0.000191 10 1 0 -0.515356 -3.057361 -0.893891 11 1 0 0.942669 -2.542267 0.000543 12 1 0 -0.516599 -3.057938 0.892640 13 6 0 -0.146908 -0.418668 -1.232220 14 1 0 0.943172 -0.423230 -1.221767 15 1 0 -0.514167 -0.940717 -2.115941 16 1 0 -0.516345 0.606912 -1.223600 17 7 0 -0.650170 -1.130059 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090145 0.000000 3 H 1.090157 1.786319 0.000000 4 H 1.090137 1.786393 1.786414 0.000000 5 C 2.464706 3.408707 2.686057 2.687016 0.000000 6 H 2.687034 3.680203 2.446169 3.030557 1.090158 7 H 3.408725 4.232123 3.680141 3.680153 1.090136 8 H 2.686038 3.680119 3.027382 2.446124 1.090186 9 C 2.464646 2.686699 3.408762 2.685993 2.464760 10 H 3.408618 3.679918 4.232156 3.679931 2.686719 11 H 2.685795 2.445608 3.679767 3.027389 3.408680 12 H 2.686479 3.029724 3.679849 2.445588 2.685948 13 C 2.464564 2.685636 2.686803 3.408674 2.464647 14 H 2.685297 2.443970 3.028118 3.678870 3.408586 15 H 3.408567 3.678940 3.680720 4.232111 2.687032 16 H 2.687056 3.028926 2.447160 3.680804 2.685677 17 N 1.509245 2.128774 2.128959 2.128948 1.509350 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786278 1.786346 0.000000 9 C 3.408813 2.685756 2.687444 0.000000 10 H 3.679911 2.445469 3.030586 1.090122 0.000000 11 H 4.232126 3.679661 3.680634 1.090097 1.786385 12 H 3.679993 3.027165 2.446456 1.090098 1.786531 13 C 2.685784 2.686980 3.408866 2.464507 2.685688 14 H 3.679143 3.680738 4.232232 2.686631 3.028771 15 H 3.028976 2.447252 3.680904 2.685291 2.444092 16 H 2.444463 3.028632 3.679287 3.408620 3.679077 17 N 2.128983 2.128936 2.129198 1.509276 2.128793 11 12 13 14 15 11 H 0.000000 12 H 1.786397 0.000000 13 C 2.686365 3.408438 0.000000 14 H 2.446295 3.680127 1.090140 0.000000 15 H 3.027678 3.678884 1.090127 1.786387 0.000000 16 H 3.680296 4.231974 1.090125 1.786445 1.786459 17 N 2.128724 2.128688 1.509235 2.128646 2.128774 16 17 16 H 0.000000 17 N 2.128908 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 -0.356927 -1.454869 0.183937 2 1 0 -1.439379 -1.564190 0.114921 3 1 0 0.127990 -2.039153 -0.598310 4 1 0 -0.010165 -1.782464 1.164160 5 6 0 1.497375 0.166191 0.091724 6 1 0 1.967369 -0.429247 -0.691222 7 1 0 1.744467 1.219640 -0.040898 8 1 0 1.831502 -0.175221 1.071674 9 6 0 -0.664381 0.821214 1.078028 10 1 0 -0.401237 1.869496 0.935811 11 1 0 -1.744435 0.693742 1.003563 12 1 0 -0.313654 0.476417 2.050869 13 6 0 -0.476067 0.467524 -1.353686 14 1 0 -1.557482 0.341963 -1.410078 15 1 0 -0.215230 1.518913 -1.475844 16 1 0 0.010181 -0.130143 -2.124873 17 7 0 0.000010 -0.000017 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184399 4.6181713 4.6178150 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 213.1046444233 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890178 0.368911 -0.222806 -0.147799 Ang= 54.21 deg. 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. SCF Done: E(RB3LYP) = -214.181272743 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025446 0.000083733 0.000068577 2 1 0.000008018 -0.000062053 0.000005276 3 1 -0.000031472 -0.000008418 -0.000052435 4 1 0.000006517 -0.000023925 0.000029213 5 6 -0.000028784 0.000008852 0.000060997 6 1 0.000007721 0.000030151 -0.000026173 7 1 -0.000042795 -0.000029264 -0.000004485 8 1 -0.000012508 -0.000041504 -0.000031568 9 6 0.000006446 -0.000018677 -0.000010269 10 1 -0.000016146 -0.000022681 -0.000010401 11 1 0.000056682 0.000009871 0.000044584 12 1 -0.000012013 -0.000027758 0.000046856 13 6 0.000039083 0.000011221 -0.000079455 14 1 0.000007795 0.000019096 -0.000025186 15 1 0.000011251 0.000002539 0.000002453 16 1 0.000015867 0.000018471 0.000002231 17 7 -0.000041108 0.000050346 -0.000020216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083733 RMS 0.000033616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130480 RMS 0.000029004 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.70D-06 DEPred=-7.37D-07 R= 1.18D+01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.1213D-01 4.5155D-02 Trust test= 1.18D+01 RLast= 1.51D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 1 0 Eigenvalues --- 0.00209 0.00230 0.00244 0.00583 0.04730 Eigenvalues --- 0.04846 0.04998 0.05772 0.05821 0.05821 Eigenvalues --- 0.05822 0.05823 0.05823 0.05871 0.06395 Eigenvalues --- 0.13414 0.14404 0.14559 0.15647 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16848 0.20106 0.28322 Eigenvalues --- 0.28522 0.29405 0.35353 0.36800 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37378 0.37608 0.38556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.35691341D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58328 0.21576 0.11763 0.08561 -0.00228 Iteration 1 RMS(Cart)= 0.00047477 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 0.00001 0.00004 -0.00001 0.00004 2.06011 R2 2.06010 0.00000 0.00004 -0.00002 0.00002 2.06012 R3 2.06006 0.00003 0.00007 0.00000 0.00007 2.06013 R4 2.85206 0.00004 0.00031 -0.00017 0.00015 2.85221 R5 2.06010 0.00003 0.00004 0.00000 0.00005 2.06015 R6 2.06006 0.00003 0.00003 0.00004 0.00007 2.06012 R7 2.06015 0.00000 0.00003 -0.00002 0.00001 2.06016 R8 2.85226 0.00008 0.00024 -0.00001 0.00023 2.85249 R9 2.06003 0.00003 0.00006 0.00000 0.00006 2.06009 R10 2.05999 0.00006 0.00008 0.00003 0.00010 2.06009 R11 2.05999 0.00005 0.00006 0.00003 0.00009 2.06008 R12 2.85212 0.00007 0.00025 -0.00003 0.00022 2.85234 R13 2.06007 0.00000 0.00005 -0.00003 0.00003 2.06009 R14 2.06004 -0.00001 0.00007 -0.00007 0.00000 2.06004 R15 2.06004 0.00002 0.00009 -0.00005 0.00004 2.06008 R16 2.85204 0.00013 0.00032 0.00004 0.00036 2.85240 A1 1.92037 0.00006 0.00013 0.00018 0.00031 1.92068 A2 1.92052 -0.00001 0.00000 -0.00007 -0.00007 1.92045 A3 1.90052 -0.00004 -0.00002 -0.00018 -0.00020 1.90032 A4 1.92054 0.00003 0.00008 0.00012 0.00020 1.92074 A5 1.90076 -0.00007 -0.00008 -0.00014 -0.00023 1.90053 A6 1.90077 0.00002 -0.00011 0.00009 -0.00002 1.90075 A7 1.92061 -0.00001 0.00002 0.00002 0.00004 1.92065 A8 1.92025 0.00002 0.00017 0.00001 0.00018 1.92044 A9 1.90067 -0.00003 -0.00008 0.00002 -0.00007 1.90060 A10 1.92039 -0.00005 0.00007 -0.00027 -0.00021 1.92018 A11 1.90063 0.00005 -0.00007 0.00016 0.00010 1.90073 A12 1.90094 0.00001 -0.00012 0.00007 -0.00004 1.90089 A13 1.92059 0.00002 0.00002 0.00018 0.00020 1.92078 A14 1.92082 -0.00001 0.00003 0.00000 0.00003 1.92085 A15 1.90054 0.00001 0.00005 -0.00005 -0.00001 1.90053 A16 1.92064 -0.00001 0.00008 -0.00019 -0.00010 1.92054 A17 1.90047 -0.00002 -0.00008 0.00001 -0.00007 1.90040 A18 1.90042 0.00001 -0.00010 0.00005 -0.00005 1.90036 A19 1.92053 -0.00002 0.00003 -0.00003 0.00000 1.92053 A20 1.92062 -0.00003 0.00005 -0.00019 -0.00014 1.92048 A21 1.90037 0.00005 -0.00004 0.00022 0.00018 1.90054 A22 1.92066 0.00000 -0.00006 0.00012 0.00007 1.92073 A23 1.90055 0.00000 0.00001 -0.00007 -0.00006 1.90050 A24 1.90074 0.00000 0.00001 -0.00005 -0.00004 1.90069 A25 1.91067 0.00001 -0.00003 0.00004 0.00001 1.91068 A26 1.91067 -0.00003 -0.00008 -0.00018 -0.00026 1.91041 A27 1.91062 0.00000 0.00003 -0.00002 0.00002 1.91063 A28 1.91070 0.00000 0.00003 -0.00005 -0.00002 1.91068 A29 1.91061 0.00000 0.00000 0.00016 0.00017 1.91078 A30 1.91052 0.00002 0.00004 0.00005 0.00009 1.91061 D1 -3.14049 -0.00002 -0.00085 0.00012 -0.00073 -3.14122 D2 1.04817 -0.00001 -0.00082 0.00027 -0.00055 1.04762 D3 -1.04610 -0.00002 -0.00084 0.00033 -0.00051 -1.04661 D4 -1.04627 -0.00001 -0.00076 0.00015 -0.00061 -1.04688 D5 -3.14080 0.00000 -0.00072 0.00029 -0.00043 -3.14123 D6 1.04812 -0.00001 -0.00075 0.00036 -0.00039 1.04773 D7 1.04830 0.00000 -0.00077 0.00026 -0.00052 1.04778 D8 -1.04623 0.00001 -0.00074 0.00040 -0.00033 -1.04657 D9 -3.14050 0.00001 -0.00076 0.00047 -0.00029 -3.14080 D10 1.04844 0.00002 -0.00122 0.00080 -0.00042 1.04802 D11 -3.14023 -0.00002 -0.00132 0.00057 -0.00075 -3.14098 D12 -1.04594 0.00001 -0.00125 0.00070 -0.00055 -1.04649 D13 -3.14023 0.00002 -0.00128 0.00093 -0.00036 -3.14059 D14 -1.04572 -0.00002 -0.00138 0.00070 -0.00068 -1.04640 D15 1.04857 0.00001 -0.00131 0.00082 -0.00048 1.04809 D16 -1.04583 0.00000 -0.00131 0.00074 -0.00057 -1.04640 D17 1.04868 -0.00003 -0.00141 0.00051 -0.00090 1.04778 D18 -3.14021 -0.00001 -0.00133 0.00063 -0.00070 -3.14091 D19 -3.14070 0.00000 -0.00007 0.00068 0.00061 -3.14008 D20 1.04798 0.00001 -0.00001 0.00078 0.00077 1.04875 D21 -1.04637 -0.00001 -0.00005 0.00058 0.00053 -1.04584 D22 -1.04638 0.00002 -0.00007 0.00087 0.00081 -1.04558 D23 -3.14089 0.00002 0.00000 0.00097 0.00097 -3.13993 D24 1.04795 0.00001 -0.00005 0.00077 0.00072 1.04867 D25 1.04792 0.00000 -0.00008 0.00069 0.00061 1.04853 D26 -1.04659 0.00001 -0.00001 0.00078 0.00077 -1.04582 D27 -3.14093 -0.00001 -0.00006 0.00059 0.00052 -3.14041 D28 1.04569 -0.00001 0.00122 -0.00086 0.00036 1.04604 D29 3.14011 0.00000 0.00121 -0.00073 0.00048 3.14059 D30 -1.04868 0.00001 0.00127 -0.00066 0.00061 -1.04807 D31 3.13988 -0.00001 0.00123 -0.00081 0.00042 3.14030 D32 -1.04889 0.00000 0.00122 -0.00067 0.00055 -1.04834 D33 1.04551 0.00002 0.00128 -0.00061 0.00068 1.04619 D34 -1.04873 -0.00001 0.00117 -0.00073 0.00045 -1.04829 D35 1.04569 0.00000 0.00116 -0.00059 0.00057 1.04626 D36 3.14009 0.00002 0.00122 -0.00052 0.00070 3.14079 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001974 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-1.588631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146795 -0.418753 1.232318 2 1 0 0.943309 -0.424249 1.222224 3 1 0 -0.515427 0.607156 1.223145 4 1 0 -0.514724 -0.940223 2.116160 5 6 0 -2.159701 -1.129732 0.000105 6 1 0 -2.512594 -0.098245 -0.000564 7 1 0 -2.513077 -1.646134 -0.892603 8 1 0 -2.513057 -1.644748 0.893645 9 6 0 -0.147270 -2.553118 -0.000010 10 1 0 -0.514678 -3.057375 -0.893974 11 1 0 0.942825 -2.542095 0.001588 12 1 0 -0.517035 -3.057962 0.892640 13 6 0 -0.146887 -0.418537 -1.232479 14 1 0 0.943209 -0.423403 -1.222412 15 1 0 -0.514602 -0.940341 -2.116154 16 1 0 -0.515899 0.607216 -1.223567 17 7 0 -0.650227 -1.129987 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090167 1.786535 0.000000 4 H 1.090174 1.786397 1.786578 0.000000 5 C 2.464879 3.408805 2.686307 2.686922 0.000000 6 H 2.686955 3.680320 2.446167 3.030005 1.090183 7 H 3.408964 4.232269 3.680260 3.680268 1.090171 8 H 2.686439 3.680224 3.028229 2.446269 1.090191 9 C 2.464579 2.686132 3.408663 2.686006 2.464936 10 H 3.408633 3.679317 4.232137 3.680114 2.687245 11 H 2.685246 2.444427 3.679196 3.026856 3.408876 12 H 2.686612 3.029468 3.679990 2.445777 2.685711 13 C 2.464796 2.685912 2.686625 3.408935 2.465051 14 H 2.685857 2.444635 3.028270 3.679501 3.409031 15 H 3.408753 3.679215 3.680444 4.232314 2.687149 16 H 2.687047 3.029043 2.446712 3.680808 2.686344 17 N 1.509322 2.128710 2.128866 2.129028 1.509474 6 7 8 9 10 6 H 0.000000 7 H 1.786531 0.000000 8 H 1.786416 1.786248 0.000000 9 C 3.408982 2.686333 2.687136 0.000000 10 H 3.680530 2.446467 3.030613 1.090154 0.000000 11 H 4.232295 3.680432 3.680232 1.090152 1.786577 12 H 3.679674 3.027298 2.445665 1.090146 1.786616 13 C 2.686404 2.687259 3.409216 2.464836 2.685763 14 H 3.679838 3.680999 4.232629 2.686837 3.028384 15 H 3.029326 2.447268 3.680883 2.685898 2.444495 16 H 2.445445 3.029165 3.680023 3.408914 3.679383 17 N 2.129061 2.129142 2.129277 1.509393 2.128915 11 12 13 14 15 11 H 0.000000 12 H 1.786417 0.000000 13 C 2.686985 3.408769 0.000000 14 H 2.446840 3.680578 1.090154 0.000000 15 H 3.028949 3.679289 1.090126 1.786396 0.000000 16 H 3.680630 4.232241 1.090146 1.786386 1.786518 17 N 2.128818 2.128789 1.509426 2.128953 2.128899 16 17 16 H 0.000000 17 N 2.129058 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 -0.344432 -0.764709 -1.254802 2 1 0 -1.409966 -0.994981 -1.246264 3 1 0 -0.102101 -0.148993 -2.121193 4 1 0 0.236751 -1.686773 -1.277231 5 6 0 1.473777 0.326597 0.001698 6 1 0 1.701682 0.934728 -0.873936 7 1 0 1.712412 0.877524 0.911647 8 1 0 2.041793 -0.603339 -0.031346 9 6 0 -0.330249 -0.841714 1.208532 10 1 0 -0.079518 -0.280455 2.108842 11 1 0 -1.395481 -1.073174 1.196869 12 1 0 0.252475 -1.762124 1.167335 13 6 0 -0.799114 1.279806 0.044600 14 1 0 -1.860991 1.033137 0.041974 15 1 0 -0.544203 1.823560 0.954396 16 1 0 -0.553056 1.880523 -0.831192 17 7 0 0.000044 0.000070 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179518 4.6175229 4.6169666 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 213.0910387410 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 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.814112 -0.565141 -0.118429 -0.061740 Ang= -71.00 deg. 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. SCF Done: E(RB3LYP) = -214.181269317 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037718 0.000051089 0.000089755 2 1 0.000002179 0.000018481 -0.000022399 3 1 0.000001152 -0.000011041 -0.000011862 4 1 -0.000041113 -0.000003682 -0.000050473 5 6 -0.000110561 -0.000010449 0.000004399 6 1 0.000016566 0.000001078 -0.000038527 7 1 0.000021522 0.000017785 -0.000012844 8 1 0.000106505 0.000007375 0.000023190 9 6 -0.000004047 0.000007503 0.000013154 10 1 -0.000022502 -0.000040257 0.000036269 11 1 0.000014281 -0.000001117 -0.000046535 12 1 -0.000007572 -0.000037384 0.000011647 13 6 -0.000026313 -0.000041003 0.000051553 14 1 0.000030011 -0.000003596 -0.000027475 15 1 -0.000000633 0.000003460 -0.000071903 16 1 -0.000007861 -0.000006943 0.000034093 17 7 -0.000009332 0.000048701 0.000017959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110561 RMS 0.000036523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141502 RMS 0.000031233 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.43D-06 DEPred=-1.59D-07 R=-2.16D+01 Trust test=-2.16D+01 RLast= 3.73D-03 DXMaxT set to 6.31D-02 ITU= -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00182 0.00231 0.00485 0.00603 0.03956 Eigenvalues --- 0.04831 0.04951 0.05371 0.05808 0.05821 Eigenvalues --- 0.05822 0.05823 0.05844 0.05982 0.06460 Eigenvalues --- 0.10342 0.13587 0.14466 0.14759 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16902 0.18657 0.23796 0.27974 Eigenvalues --- 0.28366 0.30140 0.35310 0.36652 0.36841 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37401 0.38022 0.57782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.55966675D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.17025 0.41409 0.17044 0.13039 0.11483 Iteration 1 RMS(Cart)= 0.00051198 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00003 -0.00001 0.00002 2.06014 R2 2.06012 -0.00001 0.00005 -0.00004 0.00000 2.06012 R3 2.06013 -0.00002 0.00003 -0.00001 0.00002 2.06015 R4 2.85221 0.00003 0.00030 -0.00022 0.00008 2.85228 R5 2.06015 -0.00001 0.00002 0.00000 0.00003 2.06017 R6 2.06012 0.00000 -0.00001 0.00006 0.00005 2.06017 R7 2.06016 -0.00002 0.00004 -0.00004 -0.00001 2.06016 R8 2.85249 -0.00003 0.00015 -0.00004 0.00011 2.85260 R9 2.06009 0.00000 0.00003 0.00000 0.00003 2.06012 R10 2.06009 0.00001 0.00001 0.00005 0.00006 2.06015 R11 2.06008 0.00003 0.00001 0.00007 0.00007 2.06015 R12 2.85234 0.00006 0.00017 0.00002 0.00019 2.85253 R13 2.06009 0.00003 0.00005 -0.00002 0.00003 2.06012 R14 2.06004 0.00005 0.00010 -0.00008 0.00001 2.06005 R15 2.06008 0.00000 0.00008 -0.00007 0.00000 2.06008 R16 2.85240 -0.00001 0.00013 0.00005 0.00018 2.85259 A1 1.92068 0.00000 -0.00008 0.00026 0.00018 1.92086 A2 1.92045 0.00005 0.00011 -0.00004 0.00007 1.92052 A3 1.90032 0.00001 0.00011 -0.00020 -0.00010 1.90023 A4 1.92074 0.00002 -0.00004 0.00015 0.00011 1.92084 A5 1.90053 -0.00001 0.00005 -0.00022 -0.00016 1.90037 A6 1.90075 -0.00008 -0.00015 0.00005 -0.00011 1.90064 A7 1.92065 0.00000 0.00004 -0.00002 0.00003 1.92067 A8 1.92044 0.00007 0.00007 0.00009 0.00016 1.92060 A9 1.90060 0.00000 -0.00006 0.00005 -0.00001 1.90059 A10 1.92018 0.00008 0.00030 -0.00033 -0.00004 1.92014 A11 1.90073 -0.00001 -0.00021 0.00027 0.00006 1.90079 A12 1.90089 -0.00014 -0.00015 -0.00005 -0.00021 1.90069 A13 1.92078 -0.00002 -0.00010 0.00020 0.00010 1.92088 A14 1.92085 -0.00005 0.00005 -0.00014 -0.00008 1.92077 A15 1.90053 0.00003 0.00000 -0.00001 -0.00001 1.90052 A16 1.92054 0.00000 0.00021 -0.00027 -0.00007 1.92047 A17 1.90040 -0.00001 -0.00007 0.00005 -0.00001 1.90039 A18 1.90036 0.00004 -0.00010 0.00017 0.00007 1.90044 A19 1.92053 -0.00004 0.00008 -0.00011 -0.00003 1.92050 A20 1.92048 0.00001 0.00021 -0.00034 -0.00013 1.92036 A21 1.90054 0.00003 -0.00022 0.00040 0.00018 1.90073 A22 1.92073 0.00000 -0.00007 0.00015 0.00008 1.92081 A23 1.90050 0.00008 0.00000 0.00008 0.00007 1.90057 A24 1.90069 -0.00007 0.00000 -0.00018 -0.00018 1.90051 A25 1.91068 -0.00001 -0.00003 0.00000 -0.00003 1.91065 A26 1.91041 0.00002 0.00014 -0.00023 -0.00009 1.91032 A27 1.91063 -0.00001 0.00002 -0.00002 0.00000 1.91063 A28 1.91068 -0.00002 0.00004 -0.00011 -0.00008 1.91060 A29 1.91078 0.00001 -0.00013 0.00024 0.00011 1.91090 A30 1.91061 0.00001 -0.00004 0.00012 0.00008 1.91069 D1 -3.14122 0.00000 -0.00015 -0.00025 -0.00039 3.14158 D2 1.04762 0.00001 -0.00026 0.00003 -0.00022 1.04740 D3 -1.04661 0.00000 -0.00031 0.00004 -0.00027 -1.04688 D4 -1.04688 0.00000 -0.00014 -0.00018 -0.00033 -1.04721 D5 -3.14123 0.00002 -0.00026 0.00010 -0.00016 -3.14139 D6 1.04773 0.00000 -0.00031 0.00010 -0.00021 1.04752 D7 1.04778 -0.00002 -0.00026 -0.00010 -0.00036 1.04742 D8 -1.04657 0.00000 -0.00037 0.00018 -0.00019 -1.04676 D9 -3.14080 -0.00002 -0.00042 0.00018 -0.00024 -3.14104 D10 1.04802 0.00000 -0.00093 0.00181 0.00088 1.04890 D11 -3.14098 0.00001 -0.00075 0.00146 0.00071 -3.14027 D12 -1.04649 0.00001 -0.00086 0.00169 0.00083 -1.04566 D13 -3.14059 0.00000 -0.00104 0.00198 0.00094 -3.13965 D14 -1.04640 0.00000 -0.00086 0.00163 0.00077 -1.04564 D15 1.04809 0.00001 -0.00097 0.00186 0.00089 1.04898 D16 -1.04640 0.00000 -0.00089 0.00170 0.00081 -1.04559 D17 1.04778 0.00001 -0.00071 0.00135 0.00063 1.04842 D18 -3.14091 0.00001 -0.00082 0.00158 0.00076 -3.14016 D19 -3.14008 -0.00003 -0.00060 -0.00050 -0.00110 -3.14119 D20 1.04875 -0.00001 -0.00067 -0.00029 -0.00096 1.04779 D21 -1.04584 -0.00002 -0.00051 -0.00060 -0.00111 -1.04695 D22 -1.04558 -0.00003 -0.00076 -0.00024 -0.00100 -1.04658 D23 -3.13993 -0.00002 -0.00083 -0.00003 -0.00086 -3.14079 D24 1.04867 -0.00002 -0.00067 -0.00033 -0.00100 1.04767 D25 1.04853 -0.00001 -0.00060 -0.00044 -0.00104 1.04749 D26 -1.04582 0.00000 -0.00068 -0.00023 -0.00090 -1.04672 D27 -3.14041 0.00000 -0.00051 -0.00053 -0.00104 -3.14145 D28 1.04604 0.00001 0.00096 -0.00067 0.00029 1.04633 D29 3.14059 -0.00001 0.00086 -0.00054 0.00032 3.14091 D30 -1.04807 -0.00002 0.00080 -0.00045 0.00035 -1.04772 D31 3.14030 0.00002 0.00093 -0.00052 0.00041 3.14071 D32 -1.04834 0.00001 0.00083 -0.00039 0.00044 -1.04790 D33 1.04619 0.00000 0.00077 -0.00030 0.00047 1.04666 D34 -1.04829 0.00003 0.00084 -0.00040 0.00044 -1.04784 D35 1.04626 0.00001 0.00074 -0.00026 0.00048 1.04673 D36 3.14079 0.00000 0.00068 -0.00018 0.00050 3.14129 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-1.924466D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5093 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0001 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0469 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0336 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8804 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0501 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8926 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9048 -DE/DX = -0.0001 ! ! A7 A(6,5,7) 110.0449 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0329 -DE/DX = 0.0001 ! ! A9 A(6,5,17) 108.8966 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0184 -DE/DX = 0.0001 ! ! A11 A(7,5,17) 108.9036 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.913 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 110.0528 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0568 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8923 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0386 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8848 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8829 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0381 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0357 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8931 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0498 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8904 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.9017 -DE/DX = -0.0001 ! ! A25 A(1,17,5) 109.474 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4586 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4711 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4739 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4798 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4699 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0215 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0242 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9664 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9817 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.979 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0304 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0335 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9638 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9544 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0472 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9649 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9596 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9423 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9544 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0509 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9543 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0336 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9611 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9136 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0891 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9222 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9072 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9046 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0841 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0764 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.921 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9323 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9337 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9423 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0499 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.926 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0654 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9423 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0624 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9462 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146795 -0.418753 1.232318 2 1 0 0.943309 -0.424249 1.222224 3 1 0 -0.515427 0.607156 1.223145 4 1 0 -0.514724 -0.940223 2.116160 5 6 0 -2.159701 -1.129732 0.000105 6 1 0 -2.512594 -0.098245 -0.000564 7 1 0 -2.513077 -1.646134 -0.892603 8 1 0 -2.513057 -1.644748 0.893645 9 6 0 -0.147270 -2.553118 -0.000010 10 1 0 -0.514678 -3.057375 -0.893974 11 1 0 0.942825 -2.542095 0.001588 12 1 0 -0.517035 -3.057962 0.892640 13 6 0 -0.146887 -0.418537 -1.232479 14 1 0 0.943209 -0.423403 -1.222412 15 1 0 -0.514602 -0.940341 -2.116154 16 1 0 -0.515899 0.607216 -1.223567 17 7 0 -0.650227 -1.129987 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090167 1.786535 0.000000 4 H 1.090174 1.786397 1.786578 0.000000 5 C 2.464879 3.408805 2.686307 2.686922 0.000000 6 H 2.686955 3.680320 2.446167 3.030005 1.090183 7 H 3.408964 4.232269 3.680260 3.680268 1.090171 8 H 2.686439 3.680224 3.028229 2.446269 1.090191 9 C 2.464579 2.686132 3.408663 2.686006 2.464936 10 H 3.408633 3.679317 4.232137 3.680114 2.687245 11 H 2.685246 2.444427 3.679196 3.026856 3.408876 12 H 2.686612 3.029468 3.679990 2.445777 2.685711 13 C 2.464796 2.685912 2.686625 3.408935 2.465051 14 H 2.685857 2.444635 3.028270 3.679501 3.409031 15 H 3.408753 3.679215 3.680444 4.232314 2.687149 16 H 2.687047 3.029043 2.446712 3.680808 2.686344 17 N 1.509322 2.128710 2.128866 2.129028 1.509474 6 7 8 9 10 6 H 0.000000 7 H 1.786531 0.000000 8 H 1.786416 1.786248 0.000000 9 C 3.408982 2.686333 2.687136 0.000000 10 H 3.680530 2.446467 3.030613 1.090154 0.000000 11 H 4.232295 3.680432 3.680232 1.090152 1.786577 12 H 3.679674 3.027298 2.445665 1.090146 1.786616 13 C 2.686404 2.687259 3.409216 2.464836 2.685763 14 H 3.679838 3.680999 4.232629 2.686837 3.028384 15 H 3.029326 2.447268 3.680883 2.685898 2.444495 16 H 2.445445 3.029165 3.680023 3.408914 3.679383 17 N 2.129061 2.129142 2.129277 1.509393 2.128915 11 12 13 14 15 11 H 0.000000 12 H 1.786417 0.000000 13 C 2.686985 3.408769 0.000000 14 H 2.446840 3.680578 1.090154 0.000000 15 H 3.028949 3.679289 1.090126 1.786396 0.000000 16 H 3.680630 4.232241 1.090146 1.786386 1.786518 17 N 2.128818 2.128789 1.509426 2.128953 2.128899 16 17 16 H 0.000000 17 N 2.129058 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 -0.344432 -0.764709 -1.254802 2 1 0 -1.409966 -0.994981 -1.246264 3 1 0 -0.102101 -0.148993 -2.121193 4 1 0 0.236751 -1.686773 -1.277231 5 6 0 1.473777 0.326597 0.001698 6 1 0 1.701682 0.934728 -0.873936 7 1 0 1.712412 0.877524 0.911647 8 1 0 2.041793 -0.603339 -0.031346 9 6 0 -0.330249 -0.841714 1.208532 10 1 0 -0.079518 -0.280455 2.108842 11 1 0 -1.395481 -1.073174 1.196869 12 1 0 0.252475 -1.762124 1.167335 13 6 0 -0.799114 1.279806 0.044600 14 1 0 -1.860991 1.033137 0.041974 15 1 0 -0.544203 1.823560 0.954396 16 1 0 -0.553056 1.880523 -0.831192 17 7 0 0.000044 0.000070 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179518 4.6175229 4.6169666 ********************************************************************** 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 -- -14.64881 -10.41434 -10.41434 -10.41433 -10.41432 Alpha occ. eigenvalues -- -1.19647 -0.92557 -0.92556 -0.92555 -0.80747 Alpha occ. eigenvalues -- -0.69899 -0.69896 -0.69896 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58032 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13300 -0.06863 -0.06665 -0.06662 -0.06659 Alpha virt. eigenvalues -- -0.02633 -0.02630 -0.02629 -0.01164 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00424 -0.00421 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03889 0.29164 0.29165 0.29165 0.29681 Alpha virt. eigenvalues -- 0.29682 0.37133 0.44844 0.44847 0.44850 Alpha virt. eigenvalues -- 0.54822 0.54823 0.54826 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62487 0.67846 0.67850 0.67858 0.67970 Alpha virt. eigenvalues -- 0.73004 0.73118 0.73119 0.73124 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77912 0.77917 0.77919 1.03590 Alpha virt. eigenvalues -- 1.03592 1.27479 1.27491 1.27510 1.30282 Alpha virt. eigenvalues -- 1.30284 1.30286 1.58820 1.61877 1.61880 Alpha virt. eigenvalues -- 1.61883 1.63895 1.63900 1.69268 1.69272 Alpha virt. eigenvalues -- 1.69281 1.82226 1.82230 1.82232 1.83662 Alpha virt. eigenvalues -- 1.86856 1.86860 1.86869 1.90597 1.91321 Alpha virt. eigenvalues -- 1.91326 1.91329 1.92369 1.92371 2.10494 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21807 2.21816 2.21826 Alpha virt. eigenvalues -- 2.40714 2.40720 2.44139 2.44141 2.44146 Alpha virt. eigenvalues -- 2.47250 2.47839 2.47849 2.47861 2.66405 Alpha virt. eigenvalues -- 2.66412 2.66418 2.71266 2.71269 2.75277 Alpha virt. eigenvalues -- 2.75281 2.75283 2.95983 3.03750 3.03761 Alpha virt. eigenvalues -- 3.03767 3.20522 3.20528 3.20532 3.23323 Alpha virt. eigenvalues -- 3.23326 3.23332 3.32459 3.32460 3.96328 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33178 4.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41434 -10.41434 -10.41433 -10.41432 1 1 C 1S 0.00000 -0.09428 -0.03113 0.65099 0.74322 2 2S -0.00003 -0.00489 -0.00160 0.03319 0.03688 3 2PX 0.00006 -0.00017 0.00002 0.00011 0.00015 4 2PY 0.00014 -0.00005 -0.00015 0.00031 0.00031 5 2PZ 0.00022 -0.00004 0.00005 0.00053 0.00050 6 3S -0.00017 0.00212 0.00064 -0.01227 -0.01000 7 3PX -0.00002 0.00155 -0.00026 -0.00003 -0.00017 8 3PY -0.00003 0.00022 0.00140 -0.00072 -0.00014 9 3PZ -0.00006 -0.00012 -0.00067 -0.00149 -0.00014 10 4XX 0.00003 0.00088 0.00027 -0.00563 -0.00674 11 4YY 0.00008 0.00078 0.00036 -0.00569 -0.00674 12 4ZZ 0.00019 0.00077 0.00017 -0.00579 -0.00675 13 4XY 0.00003 0.00008 -0.00002 -0.00001 -0.00001 14 4XZ 0.00006 0.00008 -0.00001 -0.00002 -0.00002 15 4YZ 0.00013 0.00002 0.00008 -0.00008 -0.00002 16 2 H 1S -0.00002 0.00013 0.00000 0.00010 -0.00015 17 2S -0.00004 0.00052 -0.00008 0.00195 0.00166 18 3PX -0.00003 0.00003 0.00003 -0.00012 -0.00011 19 3PY -0.00003 0.00001 -0.00009 0.00001 -0.00002 20 3PZ -0.00004 0.00000 0.00005 0.00008 0.00001 21 3 H 1S -0.00002 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0.00012 -0.00006 -0.00001 -0.00018 82 2S -0.00004 0.00009 -0.00197 -0.00157 0.00071 83 3PX -0.00003 0.00005 0.00013 0.00008 -0.00006 84 3PY -0.00003 0.00002 -0.00006 0.00007 0.00000 85 3PZ 0.00004 0.00002 0.00004 0.00008 0.00003 86 12 H 1S -0.00002 -0.00012 0.00008 -0.00006 -0.00016 87 2S -0.00004 -0.00112 -0.00128 -0.00182 0.00080 88 3PX 0.00000 -0.00010 -0.00009 -0.00002 0.00004 89 3PY -0.00004 -0.00001 0.00009 0.00009 -0.00004 90 3PZ 0.00004 0.00000 0.00005 0.00008 0.00003 91 13 C 1S 0.00000 -0.28013 0.72695 -0.46578 0.40267 92 2S -0.00003 -0.01430 0.03678 -0.02335 0.01964 93 2PX 0.00014 -0.00026 0.00031 -0.00018 0.00018 94 2PY -0.00023 0.00016 -0.00059 0.00036 -0.00023 95 2PZ -0.00001 0.00002 0.00005 0.00014 0.00003 96 3S -0.00017 0.00536 -0.01258 0.00721 -0.00406 97 3PX -0.00004 0.00157 -0.00028 -0.00003 -0.00008 98 3PY 0.00006 0.00013 0.00143 -0.00058 -0.00053 99 3PZ 0.00000 -0.00017 -0.00068 -0.00136 -0.00038 100 4XX 0.00008 0.00256 -0.00638 0.00414 -0.00376 101 4YY 0.00020 0.00240 -0.00653 0.00421 -0.00370 102 4ZZ 0.00001 0.00239 -0.00639 0.00416 -0.00373 103 4XY -0.00013 -0.00007 0.00007 -0.00003 -0.00001 104 4XZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 105 4YZ 0.00001 0.00001 0.00006 0.00012 0.00003 106 14 H 1S -0.00002 0.00011 0.00006 0.00000 -0.00018 107 2S -0.00004 -0.00003 0.00215 -0.00133 0.00066 108 3PX -0.00004 0.00006 -0.00010 0.00007 -0.00006 109 3PY 0.00004 0.00003 -0.00011 0.00005 0.00001 110 3PZ 0.00000 0.00001 0.00005 0.00009 0.00002 111 15 H 1S -0.00002 -0.00009 0.00005 0.00018 -0.00009 112 2S -0.00004 -0.00105 0.00208 -0.00045 0.00110 113 3PX -0.00002 -0.00010 0.00004 -0.00004 0.00001 114 3PY 0.00005 -0.00003 -0.00002 -0.00005 0.00004 115 3PZ 0.00002 -0.00001 0.00015 -0.00006 0.00003 116 16 H 1S -0.00002 -0.00012 -0.00008 -0.00006 -0.00016 117 2S -0.00004 -0.00120 0.00143 -0.00167 0.00077 118 3PX -0.00002 -0.00010 0.00006 0.00000 0.00002 119 3PY 0.00005 -0.00002 0.00003 0.00002 0.00006 120 3PZ -0.00001 0.00002 -0.00013 0.00010 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0.00020 0.00067 0.00227 112 2S -0.00100 0.00216 0.00004 0.00011 0.00043 113 3PX -0.00002 -0.00002 -0.00003 -0.00001 0.00001 114 3PY 0.00000 -0.00004 0.00000 0.00002 0.00000 115 3PZ -0.00007 0.00003 0.00001 0.00001 0.00002 116 16 H 1S -0.00099 0.00147 0.00023 0.00058 0.00261 117 2S -0.00069 0.00182 0.00004 0.00010 0.00050 118 3PX -0.00002 -0.00002 -0.00003 -0.00001 0.00001 119 3PY 0.00000 -0.00005 0.00000 0.00002 0.00001 120 3PZ -0.00008 0.00002 0.00001 0.00000 0.00002 121 17 N 1S -0.00005 0.00000 -0.00007 0.00000 0.00000 122 2S 0.00160 -0.00017 0.00158 0.00000 0.00000 123 2PX 0.00225 -0.00014 0.00036 0.00000 0.00001 124 2PY 0.00076 -0.00054 0.00316 0.00001 0.00001 125 2PZ 0.00001 0.00000 0.00001 0.00023 0.00094 126 3S 0.00395 -0.00132 0.00159 0.00000 0.00000 127 3PX 0.00270 -0.00068 -0.00011 0.00000 0.00000 128 3PY 0.00104 -0.00223 0.00096 0.00000 0.00000 129 3PZ 0.00001 0.00000 0.00000 0.00030 0.00103 130 4XX -0.00011 -0.00001 -0.00002 0.00000 0.00000 131 4YY -0.00001 0.00001 0.00003 0.00000 0.00000 132 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 133 4XY 0.00003 -0.00004 0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 135 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00012 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00049 109 3PY 0.00000 0.00000 0.00000 0.00010 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 111 15 H 1S -0.00040 -0.00527 0.00002 0.00002 0.00004 112 2S -0.00527 -0.01262 -0.00004 0.00006 0.00015 113 3PX 0.00007 0.00023 0.00000 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00002 0.00003 0.00004 117 2S -0.00527 -0.01263 -0.00004 0.00008 0.00014 118 3PX 0.00007 0.00023 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00024 -0.00400 0.00000 0.00001 0.00000 124 2PY -0.00005 -0.00076 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00004 0.00000 127 3PX -0.00269 -0.00967 0.00004 0.00008 0.00000 128 3PY -0.00149 -0.00292 0.00003 0.00002 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00011 0.00082 0.00000 0.00000 0.00000 131 4YY -0.00002 -0.00038 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 133 4XY 0.00005 0.00003 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 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10131 113 3PX 0.00000 0.00000 0.00013 114 3PY 0.00000 0.00000 0.00000 0.00022 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 116 16 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 117 2S -0.00527 -0.01262 0.00000 0.00001 0.00016 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00009 0.00018 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 -0.00021 -0.00335 0.00000 0.00001 0.00000 125 2PZ -0.00007 -0.00124 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 0.00002 -0.00003 127 3PX -0.00047 -0.00081 -0.00002 0.00003 -0.00001 128 3PY -0.00327 -0.00922 0.00005 0.00014 -0.00003 129 3PZ -0.00044 -0.00257 0.00000 0.00001 0.00000 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY 0.00006 0.00017 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00020 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00024 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00024 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 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 -0.00018 0.00000 0.00000 0.00000 124 2PY -0.00022 -0.00360 0.00000 0.00002 0.00000 125 2PZ -0.00005 -0.00098 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00002 0.00002 -0.00003 127 3PX -0.00047 -0.00083 -0.00001 0.00003 -0.00001 128 3PY -0.00342 -0.00981 0.00005 0.00015 -0.00003 129 3PZ -0.00028 -0.00195 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY 0.00007 0.00025 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00015 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00006 0.00022 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 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53116 126 3S -0.03895 0.38778 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15963 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 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64196 127 3PX 0.00000 0.18056 128 3PY 0.00000 0.00000 0.18055 129 3PZ 0.00000 0.00000 0.00000 0.18055 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00159 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00011 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00016 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 0.00136 132 4ZZ -0.00008 0.00151 133 4XY 0.00000 0.00000 0.00119 134 4XZ 0.00000 0.00000 0.00000 0.00098 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.75523 4 2PY 0.71286 5 2PZ 0.62284 6 3S 0.60772 7 3PX 0.33817 8 3PY 0.28866 9 3PZ 0.18356 10 4XX -0.00737 11 4YY -0.00994 12 4ZZ -0.00531 13 4XY 0.00672 14 4XZ 0.00371 15 4YZ 0.01180 16 2 H 1S 0.52579 17 2S 0.28077 18 3PX 0.00780 19 3PY 0.00243 20 3PZ 0.00163 21 3 H 1S 0.52577 22 2S 0.28075 23 3PX 0.00245 24 3PY 0.00345 25 3PZ 0.00596 26 4 H 1S 0.52577 27 2S 0.28075 28 3PX 0.00366 29 3PY 0.00654 30 3PZ 0.00167 31 5 C 1S 1.99207 32 2S 0.69480 33 2PX 0.56848 34 2PY 0.75634 35 2PZ 0.76605 36 3S 0.60775 37 3PX 0.12020 38 3PY 0.33954 39 3PZ 0.35085 40 4XX -0.00182 41 4YY -0.01050 42 4ZZ -0.00847 43 4XY 0.00849 44 4XZ 0.00378 45 4YZ 0.00812 46 6 H 1S 0.52576 47 2S 0.28074 48 3PX 0.00189 49 3PY 0.00412 50 3PZ 0.00585 51 7 H 1S 0.52576 52 2S 0.28073 53 3PX 0.00193 54 3PY 0.00379 55 3PZ 0.00614 56 8 H 1S 0.52575 57 2S 0.28074 58 3PX 0.00353 59 3PY 0.00603 60 3PZ 0.00230 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.75614 64 2PY 0.70158 65 2PZ 0.63319 66 3S 0.60780 67 3PX 0.33920 68 3PY 0.27556 69 3PZ 0.19570 70 4XX -0.00738 71 4YY -0.00974 72 4ZZ -0.00571 73 4XY 0.00687 74 4XZ 0.00353 75 4YZ 0.01204 76 10 H 1S 0.52577 77 2S 0.28073 78 3PX 0.00247 79 3PY 0.00310 80 3PZ 0.00628 81 11 H 1S 0.52578 82 2S 0.28074 83 3PX 0.00779 84 3PY 0.00240 85 3PZ 0.00168 86 12 H 1S 0.52578 87 2S 0.28073 88 3PX 0.00368 89 3PY 0.00652 90 3PZ 0.00166 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.70794 94 2PY 0.61708 95 2PZ 0.76590 96 3S 0.60777 97 3PX 0.28300 98 3PY 0.17690 99 3PZ 0.35060 100 4XX -0.00674 101 4YY -0.00717 102 4ZZ -0.00847 103 4XY 0.01008 104 4XZ 0.00237 105 4YZ 0.00953 106 14 H 1S 0.52577 107 2S 0.28073 108 3PX 0.00791 109 3PY 0.00166 110 3PZ 0.00229 111 15 H 1S 0.52578 112 2S 0.28071 113 3PX 0.00218 114 3PY 0.00352 115 3PZ 0.00617 116 16 H 1S 0.52577 117 2S 0.28072 118 3PX 0.00216 119 3PY 0.00388 120 3PZ 0.00583 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82469 124 2PY 0.82471 125 2PZ 0.82476 126 3S 0.88668 127 3PX 0.41428 128 3PY 0.41424 129 3PZ 0.41422 130 4XX -0.00232 131 4YY -0.00389 132 4ZZ -0.00285 133 4XY 0.01072 134 4XZ 0.00863 135 4YZ 0.01176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928678 0.390127 0.390130 0.390121 -0.045922 -0.002990 2 H 0.390127 0.499967 -0.023033 -0.023053 0.003864 0.000010 3 H 0.390130 -0.023033 0.499900 -0.023032 -0.002985 0.003153 4 H 0.390121 -0.023053 -0.023032 0.499912 -0.002991 -0.000387 5 C -0.045922 0.003864 -0.002985 -0.002991 4.928705 0.390114 6 H -0.002990 0.000010 0.003153 -0.000387 0.390114 0.499886 7 H 0.003861 -0.000192 0.000011 0.000010 0.390110 -0.023030 8 H -0.002988 0.000011 -0.000389 0.003151 0.390107 -0.023041 9 C -0.045946 -0.003002 0.003865 -0.002986 -0.045924 0.003861 10 H 0.003864 0.000011 -0.000193 0.000011 -0.002991 0.000010 11 H -0.002993 0.003163 0.000011 -0.000391 0.003863 -0.000192 12 H -0.002993 -0.000388 0.000010 0.003154 -0.002988 0.000011 13 C -0.045950 -0.002998 -0.002985 0.003862 -0.045897 -0.002991 14 H -0.002996 0.003162 -0.000389 0.000011 0.003861 0.000011 15 H 0.003863 0.000011 0.000010 -0.000192 -0.002982 -0.000388 16 H -0.002982 -0.000388 0.003150 0.000010 -0.002992 0.003157 17 N 0.240671 -0.028847 -0.028845 -0.028831 0.240720 -0.028831 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045946 0.003864 -0.002993 -0.002993 2 H -0.000192 0.000011 -0.003002 0.000011 0.003163 -0.000388 3 H 0.000011 -0.000389 0.003865 -0.000193 0.000011 0.000010 4 H 0.000010 0.003151 -0.002986 0.000011 -0.000391 0.003154 5 C 0.390110 0.390107 -0.045924 -0.002991 0.003863 -0.002988 6 H -0.023030 -0.023041 0.003861 0.000010 -0.000192 0.000011 7 H 0.499897 -0.023061 -0.002982 0.003152 0.000011 -0.000391 8 H -0.023061 0.499894 -0.002994 -0.000386 0.000010 0.003155 9 C -0.002982 -0.002994 4.928754 0.390122 0.390127 0.390124 10 H 0.003152 -0.000386 0.390122 0.499864 -0.023034 -0.023019 11 H 0.000011 0.000010 0.390127 -0.023034 0.499914 -0.023047 12 H -0.000391 0.003155 0.390124 -0.023019 -0.023047 0.499888 13 C -0.002982 0.003858 -0.045950 -0.002994 -0.002986 0.003864 14 H 0.000010 -0.000192 -0.002984 -0.000389 0.003149 0.000010 15 H 0.003145 0.000010 -0.002998 0.003163 -0.000389 0.000011 16 H -0.000388 0.000011 0.003862 0.000011 0.000010 -0.000192 17 N -0.028826 -0.028805 0.240700 -0.028838 -0.028849 -0.028841 13 14 15 16 17 1 C -0.045950 -0.002996 0.003863 -0.002982 0.240671 2 H -0.002998 0.003162 0.000011 -0.000388 -0.028847 3 H -0.002985 -0.000389 0.000010 0.003150 -0.028845 4 H 0.003862 0.000011 -0.000192 0.000010 -0.028831 5 C -0.045897 0.003861 -0.002982 -0.002992 0.240720 6 H -0.002991 0.000011 -0.000388 0.003157 -0.028831 7 H -0.002982 0.000010 0.003145 -0.000388 -0.028826 8 H 0.003858 -0.000192 0.000010 0.000011 -0.028805 9 C -0.045950 -0.002984 -0.002998 0.003862 0.240700 10 H -0.002994 -0.000389 0.003163 0.000011 -0.028838 11 H -0.002986 0.003149 -0.000389 0.000010 -0.028849 12 H 0.003864 0.000010 0.000011 -0.000192 -0.028841 13 C 4.928738 0.390127 0.390126 0.390116 0.240717 14 H 0.390127 0.499888 -0.023037 -0.023049 -0.028832 15 H 0.390126 -0.023037 0.499860 -0.023028 -0.028828 16 H 0.390116 -0.023049 -0.023028 0.499874 -0.028829 17 N 0.240717 -0.028832 -0.028828 -0.028829 6.780208 Mulliken charges: 1 1 C -0.195555 2 H 0.181577 3 H 0.181612 4 H 0.181622 5 C -0.195671 6 H 0.181638 7 H 0.181645 8 H 0.181649 9 C -0.195648 10 H 0.181636 11 H 0.181622 12 H 0.181632 13 C -0.195675 14 H 0.181640 15 H 0.181641 16 H 0.181648 17 N -0.397013 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349255 5 C 0.349262 9 C 0.349241 13 C 0.349254 17 N -0.397013 Electronic spatial extent (au): = 447.1201 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8350 YY= -25.8374 ZZ= -25.8394 XY= -0.0006 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0023 YY= -0.0001 ZZ= -0.0021 XY= -0.0006 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9834 YYY= 0.4054 ZZZ= -0.0731 XYY= -0.5948 XXY= 0.5013 XXZ= 0.0036 XZZ= -0.3819 YZZ= -0.9027 YYZ= 0.0706 XYZ= -0.0166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.3114 YYYY= -175.9841 ZZZZ= -171.4844 XXXY= 1.8823 XXXZ= -0.0268 YYYX= -5.2818 YYYZ= -0.2794 ZZZX= 0.3983 ZZZY= 0.1148 XXYY= -57.6474 XXZZ= -62.1164 YYZZ= -55.4210 XXYZ= 0.1655 YYXZ= -0.3708 ZZXY= 3.3927 N-N= 2.130910387410D+02 E-N=-9.116427932179D+02 KE= 2.120122170283D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648811 21.960531 2 O -10.414343 15.884786 3 O -10.414338 15.884871 4 O -10.414332 15.884542 5 O -10.414317 15.881374 6 O -1.196466 1.779505 7 O -0.925571 1.425128 8 O -0.925558 1.425062 9 O -0.925551 1.425188 10 O -0.807470 1.477428 11 O -0.698990 1.209846 12 O -0.698962 1.209937 13 O -0.698955 1.209907 14 O -0.622467 1.005196 15 O -0.622455 1.005225 16 O -0.580354 1.123548 17 O -0.580340 1.123504 18 O -0.580321 1.123564 19 O -0.579354 1.322281 20 O -0.579347 1.322302 21 O -0.579332 1.322385 22 V -0.133002 1.097691 23 V -0.068625 1.893861 24 V -0.066649 1.237328 25 V -0.066620 1.237576 26 V -0.066593 1.237351 27 V -0.026326 1.422296 28 V -0.026299 1.422239 29 V -0.026295 1.422428 30 V -0.011636 0.925605 31 V -0.011617 0.925632 32 V -0.004261 1.250999 33 V -0.004242 1.251021 34 V -0.004213 1.250970 35 V 0.038845 1.082442 36 V 0.038873 1.082436 37 V 0.038887 1.082401 38 V 0.291640 1.860610 39 V 0.291646 1.860581 40 V 0.291651 1.860710 41 V 0.296813 1.612274 42 V 0.296819 1.612183 43 V 0.371327 2.562130 44 V 0.448439 1.799400 45 V 0.448468 1.799432 46 V 0.448500 1.799530 47 V 0.548217 2.690208 48 V 0.548226 2.690376 49 V 0.548264 2.690199 50 V 0.624799 2.184500 51 V 0.624805 2.184562 52 V 0.624867 2.185504 53 V 0.678459 2.039692 54 V 0.678501 2.039576 55 V 0.678581 2.038568 56 V 0.679701 2.464002 57 V 0.730042 2.008418 58 V 0.731178 2.542665 59 V 0.731193 2.542680 60 V 0.731240 2.542415 61 V 0.738249 2.409607 62 V 0.738264 2.409618 63 V 0.779120 2.515188 64 V 0.779169 2.515110 65 V 0.779190 2.514993 66 V 1.035901 2.366883 67 V 1.035917 2.366910 68 V 1.274790 2.475687 69 V 1.274913 2.475875 70 V 1.275097 2.476017 71 V 1.302823 2.559909 72 V 1.302839 2.559935 73 V 1.302856 2.559939 74 V 1.588203 3.270624 75 V 1.618769 3.118378 76 V 1.618800 3.118034 77 V 1.618825 3.117695 78 V 1.638947 2.948441 79 V 1.638999 2.948490 80 V 1.692676 3.373040 81 V 1.692723 3.373316 82 V 1.692814 3.372292 83 V 1.822260 2.892587 84 V 1.822302 2.892488 85 V 1.822318 2.892323 86 V 1.836622 2.834284 87 V 1.868558 3.234737 88 V 1.868605 3.234772 89 V 1.868693 3.234904 90 V 1.905970 3.698689 91 V 1.913212 3.202445 92 V 1.913257 3.202705 93 V 1.913288 3.202877 94 V 1.923693 3.138799 95 V 1.923712 3.138827 96 V 2.104937 3.465615 97 V 2.104991 3.465606 98 V 2.105010 3.465599 99 V 2.218067 3.347101 100 V 2.218161 3.347257 101 V 2.218264 3.347436 102 V 2.407137 3.679614 103 V 2.407197 3.679692 104 V 2.441391 3.628551 105 V 2.441411 3.628406 106 V 2.441459 3.627886 107 V 2.472499 3.568861 108 V 2.478388 3.769437 109 V 2.478491 3.768897 110 V 2.478613 3.768299 111 V 2.664046 3.788401 112 V 2.664117 3.788489 113 V 2.664176 3.788569 114 V 2.712660 4.020602 115 V 2.712688 4.020649 116 V 2.752774 4.201852 117 V 2.752806 4.201894 118 V 2.752825 4.201949 119 V 2.959827 4.909548 120 V 3.037497 4.951221 121 V 3.037614 4.951404 122 V 3.037669 4.951448 123 V 3.205220 5.056679 124 V 3.205280 5.056667 125 V 3.205316 5.056611 126 V 3.233234 5.098996 127 V 3.233258 5.099084 128 V 3.233317 5.099210 129 V 3.324586 5.147223 130 V 3.324596 5.147216 131 V 3.963279 10.541489 132 V 4.311307 10.095254 133 V 4.331745 10.115234 134 V 4.331777 10.115426 135 V 4.331793 10.115489 Total kinetic energy from orbitals= 2.120122170283D+02 ******************************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 Opt and Freq 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 -10.29163 2 C 1 S Val( 2S) 1.11513 -0.47635 3 C 1 S Ryd( 3S) 0.00132 1.10850 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.26119 -0.29946 6 C 1 px Ryd( 3p) 0.00308 0.51812 7 C 1 py Val( 2p) 1.15711 -0.29136 8 C 1 py Ryd( 3p) 0.00312 0.49227 9 C 1 pz Val( 2p) 0.93602 -0.27422 10 C 1 pz Ryd( 3p) 0.00320 0.43700 11 C 1 dxy Ryd( 3d) 0.00068 2.14701 12 C 1 dxz Ryd( 3d) 0.00035 1.90386 13 C 1 dyz Ryd( 3d) 0.00115 2.15119 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.15672 15 C 1 dz2 Ryd( 3d) 0.00091 2.14507 16 H 2 S Val( 1S) 0.72997 -0.09195 17 H 2 S Ryd( 2S) 0.00050 0.47466 18 H 2 px Ryd( 2p) 0.00037 2.80298 19 H 2 py Ryd( 2p) 0.00008 2.18419 20 H 2 pz Ryd( 2p) 0.00005 2.11547 21 H 3 S Val( 1S) 0.72993 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47453 23 H 3 px Ryd( 2p) 0.00007 2.19621 24 H 3 py Ryd( 2p) 0.00012 2.34618 25 H 3 pz Ryd( 2p) 0.00031 2.56018 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00013 2.34703 29 H 4 py Ryd( 2p) 0.00032 2.63882 30 H 4 pz Ryd( 2p) 0.00006 2.11677 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11516 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10829 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 0.80264 -0.26388 36 C 5 px Ryd( 3p) 0.00325 0.40364 37 C 5 py Val( 2p) 1.26395 -0.29968 38 C 5 py Ryd( 3p) 0.00308 0.51882 39 C 5 pz Val( 2p) 1.28778 -0.30152 40 C 5 pz Ryd( 3p) 0.00307 0.52483 41 C 5 dxy Ryd( 3d) 0.00071 2.11040 42 C 5 dxz Ryd( 3d) 0.00027 1.91632 43 C 5 dyz Ryd( 3d) 0.00084 2.27092 44 C 5 dx2y2 Ryd( 3d) 0.00103 2.03344 45 C 5 dz2 Ryd( 3d) 0.00091 2.17243 46 H 6 S Val( 1S) 0.72992 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00009 2.13301 49 H 6 py Ryd( 2p) 0.00016 2.37618 50 H 6 pz Ryd( 2p) 0.00025 2.59334 51 H 7 S Val( 1S) 0.72991 -0.09189 52 H 7 S Ryd( 2S) 0.00050 0.47448 53 H 7 px Ryd( 2p) 0.00009 2.13623 54 H 7 py Ryd( 2p) 0.00014 2.33912 55 H 7 pz Ryd( 2p) 0.00027 2.62726 56 H 8 S Val( 1S) 0.72991 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47453 58 H 8 px Ryd( 2p) 0.00019 2.29633 59 H 8 py Ryd( 2p) 0.00026 2.63533 60 H 8 pz Ryd( 2p) 0.00006 2.17095 61 C 9 S Cor( 1S) 1.99947 -10.29164 62 C 9 S Val( 2S) 1.11517 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10855 64 C 9 S Ryd( 4S) 0.00001 4.13159 65 C 9 px Val( 2p) 1.26337 -0.29963 66 C 9 px Ryd( 3p) 0.00308 0.51867 67 C 9 py Val( 2p) 1.12943 -0.28924 68 C 9 py Ryd( 3p) 0.00313 0.48528 69 C 9 pz Val( 2p) 0.96148 -0.27620 70 C 9 pz Ryd( 3p) 0.00319 0.44339 71 C 9 dxy Ryd( 3d) 0.00068 2.14602 72 C 9 dxz Ryd( 3d) 0.00034 1.90776 73 C 9 dyz Ryd( 3d) 0.00119 2.14006 74 C 9 dx2y2 Ryd( 3d) 0.00069 2.15041 75 C 9 dz2 Ryd( 3d) 0.00086 2.15963 76 H 10 S Val( 1S) 0.72994 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00007 2.19894 79 H 10 py Ryd( 2p) 0.00010 2.30637 80 H 10 pz Ryd( 2p) 0.00033 2.59727 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00037 2.80257 84 H 11 py Ryd( 2p) 0.00008 2.18076 85 H 11 pz Ryd( 2p) 0.00005 2.11928 86 H 12 S Val( 1S) 0.72994 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00013 2.34854 89 H 12 py Ryd( 2p) 0.00032 2.63478 90 H 12 pz Ryd( 2p) 0.00005 2.11929 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11515 -0.47636 93 C 13 S Ryd( 3S) 0.00132 1.10842 94 C 13 S Ryd( 4S) 0.00001 4.13162 95 C 13 px Val( 2p) 1.14507 -0.29045 96 C 13 px Ryd( 3p) 0.00312 0.48910 97 C 13 py Val( 2p) 0.92192 -0.27313 98 C 13 py Ryd( 3p) 0.00320 0.43343 99 C 13 pz Val( 2p) 1.28733 -0.30148 100 C 13 pz Ryd( 3p) 0.00307 0.52473 101 C 13 dxy Ryd( 3d) 0.00101 2.02839 102 C 13 dxz Ryd( 3d) 0.00030 1.93624 103 C 13 dyz Ryd( 3d) 0.00081 2.25052 104 C 13 dx2y2 Ryd( 3d) 0.00073 2.11578 105 C 13 dz2 Ryd( 3d) 0.00091 2.17286 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00039 2.79407 109 H 14 py Ryd( 2p) 0.00005 2.13829 110 H 14 pz Ryd( 2p) 0.00006 2.17026 111 H 15 S Val( 1S) 0.72993 -0.09189 112 H 15 S Ryd( 2S) 0.00050 0.47453 113 H 15 px Ryd( 2p) 0.00006 2.17839 114 H 15 py Ryd( 2p) 0.00017 2.29608 115 H 15 pz Ryd( 2p) 0.00027 2.62822 116 H 16 S Val( 1S) 0.72992 -0.09189 117 H 16 S Ryd( 2S) 0.00050 0.47452 118 H 16 px Ryd( 2p) 0.00006 2.17606 119 H 16 py Ryd( 2p) 0.00019 2.33412 120 H 16 pz Ryd( 2p) 0.00025 2.59249 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57286 124 N 17 S Ryd( 4S) 0.00000 3.84414 125 N 17 px Val( 2p) 1.34529 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77533 127 N 17 py Val( 2p) 1.34529 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34531 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77520 131 N 17 dxy Ryd( 3d) 0.00092 1.97737 132 N 17 dxz Ryd( 3d) 0.00075 1.77735 133 N 17 dyz Ryd( 3d) 0.00100 2.07681 134 N 17 dx2y2 Ryd( 3d) 0.00093 1.98396 135 N 17 dz2 Ryd( 3d) 0.00097 2.03420 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46945 0.01450 6.48342 H 2 0.26903 0.00000 0.72997 0.00100 0.73097 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48350 1.99947 4.46954 0.01450 6.48350 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48341 1.99947 4.46944 0.01450 6.48341 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26905 0.00000 0.72994 0.00100 0.73095 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48343 1.99947 4.46947 0.01450 6.48343 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 N 17 -0.29505 1.99950 5.28964 0.00591 7.29505 ======================================================================= * Total * 1.00000 9.99736 31.92670 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92670 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99117) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8391 -0.0087 0.1734 0.0105 -0.0212 0.0226 -0.0060 0.0043 0.0011 -0.0185 0.0112 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0218 -0.0066 -0.0033 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 0.1957 -0.0096 0.4960 -0.0223 -0.6710 -0.0103 0.0063 -0.0074 -0.0186 -0.0067 0.0061 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0038 -0.0100 0.0204 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 -0.4639 0.0143 0.7207 0.0008 0.0032 0.0222 0.0185 -0.0016 0.0029 0.0063 0.0114 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0105 -0.0202 -0.0039 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2029 -0.0086 -0.4501 -0.0191 -0.7385 -0.0314 -0.0081 -0.0133 -0.0296 0.0072 -0.0218 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1975 0.0000 0.4387 -0.0001 0.7199 -0.0001 -0.0036 -0.0059 -0.0130 0.0032 -0.0096 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 0.1632 0.0232 0.4774 -0.0027 -0.6928 0.0123 0.0020 -0.0033 -0.0179 -0.0062 0.0123 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0085 -0.0128 0.0172 6. (1.99119) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.1716 0.0230 0.4322 -0.0019 0.7200 -0.0127 0.0019 0.0037 0.0168 -0.0050 0.0142 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0087 -0.0117 -0.0178 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4322 0.0184 -0.7397 0.0189 -0.0262 0.0005 -0.0152 -0.0005 0.0011 -0.0130 -0.0110 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0152 0.0173 0.0006 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8673 -0.0368 -0.1922 -0.0082 -0.0010 0.0000 0.0148 0.0001 0.0000 0.0319 -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 0.8453 -0.0001 0.1873 0.0000 0.0010 0.0000 0.0065 0.0000 0.0000 0.0140 -0.0089 9. (1.99119) 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 0.2022 -0.0094 0.4537 -0.0230 0.6984 0.0090 0.0060 0.0080 0.0182 -0.0055 0.0079 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0040 -0.0087 -0.0210 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 0.8391 -0.0090 0.1734 0.0118 0.0231 -0.0218 -0.0058 -0.0042 -0.0011 -0.0186 0.0112 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0218 -0.0068 0.0031 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 -0.4649 0.0141 0.7185 0.0022 0.0464 -0.0222 0.0184 0.0029 -0.0047 0.0061 0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0105 -0.0203 0.0025 12. (1.98451) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.1944 -0.0083 -0.4955 -0.0211 0.7113 0.0302 -0.0086 0.0123 0.0314 0.0093 -0.0187 ( 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 0.1894 0.0000 0.4828 -0.0001 -0.6933 0.0001 -0.0038 0.0054 0.0138 0.0041 -0.0082 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8310 -0.0006 0.2100 -0.0264 0.0026 -0.0008 -0.0128 -0.0002 -0.0001 -0.0155 0.0110 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0230 -0.0013 0.0001 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2110 -0.0179 0.4155 0.0153 0.7193 -0.0119 0.0054 0.0102 0.0139 -0.0013 0.0140 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0028 -0.0142 -0.0180 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 0.2040 -0.0178 0.4605 0.0145 -0.6935 0.0131 0.0059 -0.0096 -0.0153 -0.0024 0.0125 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0026 -0.0153 0.0171 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.4704 -0.0200 0.7531 0.0320 0.0263 0.0011 0.0316 0.0011 -0.0018 0.0154 0.0202 ( 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 0.4583 -0.0001 -0.7341 0.0001 -0.0256 0.0000 0.0139 0.0005 -0.0008 0.0068 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 -0.0001 0.0000 -0.0001 0.0000 -0.0002 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 0.0000 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 0.0213 0.9237 -0.0021 -0.0931 -0.0045 -0.1971 0.1726 0.1920 -0.0265 0.1486 -0.0969 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 -0.0005 -0.0225 0.0187 0.8130 -0.0113 -0.4891 -0.0117 -0.0127 0.1658 -0.1010 -0.2466 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0100 -0.1389 0.0222 -0.3077 0.0364 -0.5049 0.0264 0.0433 0.0961 -0.0233 0.0705 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0077 0.1774 -0.0171 0.3936 -0.0281 0.6459 0.0327 0.0537 0.1189 -0.0289 0.0875 26. (0.00001) RY*( 5) C 1 s( 0.22%)p15.27( 3.29%)d99.99( 96.50%) 27. (0.00001) RY*( 6) C 1 s( 0.57%)p 6.58( 3.73%)d99.99( 95.70%) 28. (0.00002) RY*( 7) C 1 s( 2.89%)p 1.13( 3.26%)d32.51( 93.86%) 29. (0.00001) RY*( 8) C 1 s( 0.17%)p18.02( 3.09%)d99.99( 96.74%) 30. (0.00001) RY*( 9) C 1 s( 1.80%)p 3.79( 6.83%)d50.73( 91.37%) 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 -0.0437 -0.0134 -0.0066 33. (0.00005) 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 0.0076 0.0201 -0.0410 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 0.0207 -0.0406 -0.0079 41. (0.00005) 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0003 0.0000 -0.0047 -0.2053 0.0213 0.9266 0.0000 0.0007 -0.2919 -0.0019 0.0078 0.0878 -0.0758 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 0.0000 -0.0009 0.0000 -0.0009 0.0219 0.9491 -0.0013 -0.2757 -0.1507 -0.0037 -0.0078 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0427 0.5932 -0.0095 0.1311 0.0000 0.0007 0.0481 0.0001 0.0000 0.1033 -0.0657 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0330 -0.7584 0.0073 -0.1681 0.0000 -0.0008 0.0598 0.0002 0.0001 0.1279 -0.0814 48. (0.00001) RY*( 5) C 5 s( 0.67%)p12.92( 8.72%)d99.99( 90.60%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.78%)d11.85( 92.22%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 2.16%)d45.32( 97.84%) 51. (0.00002) RY*( 8) C 5 s( 3.60%)p 0.25( 0.91%)d26.56( 95.50%) 52. (0.00001) RY*( 9) C 5 s( 1.37%)p 0.45( 0.62%)d71.61( 98.01%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.36%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0172 0.0256 -0.0344 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 0.0179 0.0232 0.0358 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0308 -0.0344 -0.0011 63. (0.00006) 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 0.0004 0.0000 0.0213 0.9258 -0.0023 -0.1029 0.0042 0.1817 0.1848 -0.1843 0.0250 0.1477 -0.0909 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0190 0.0180 0.7811 0.0124 0.5387 -0.0145 0.0086 -0.1317 -0.1104 -0.2628 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0096 -0.1334 0.0244 -0.3386 -0.0350 0.4862 0.0277 -0.0398 -0.1017 -0.0301 0.0607 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0074 0.1700 -0.0189 0.4333 0.0271 -0.6221 0.0343 -0.0494 -0.1260 -0.0371 0.0753 70. (0.00001) RY*( 5) C 9 s( 0.24%)p15.87( 3.75%)d99.99( 96.02%) 71. (0.00001) RY*( 6) C 9 s( 0.48%)p 7.13( 3.42%)d99.99( 96.11%) 72. (0.00002) RY*( 7) C 9 s( 3.28%)p 0.67( 2.21%)d28.81( 94.51%) 73. (0.00001) RY*( 8) C 9 s( 0.28%)p11.74( 3.29%)d99.99( 96.43%) 74. (0.00001) RY*( 9) C 9 s( 1.36%)p 5.54( 7.54%)d66.89( 91.10%) 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 0.0080 0.0176 0.0420 77. (0.00006) 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 -0.0436 -0.0139 0.0062 81. (0.00005) 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 0.0210 -0.0409 0.0049 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0006 0.0000 0.0186 0.8048 0.0116 0.5030 0.0000 0.0003 -0.0930 -0.0062 -0.0009 0.2903 -0.0760 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0003 0.0146 -0.0006 -0.0239 0.0219 0.9487 -0.0055 0.0850 -0.3019 -0.0055 -0.0182 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 0.0071 0.0232 -0.3222 -0.0371 0.5146 -0.0013 0.0178 -0.1022 -0.0036 0.0058 -0.0502 -0.0655 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0179 0.4113 0.0286 -0.6586 0.0010 -0.0230 -0.1266 -0.0044 0.0072 -0.0620 -0.0812 92. (0.00002) RY*( 5) C 13 s( 3.39%)p 0.35( 1.20%)d28.13( 95.41%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 94. (0.00001) RY*( 7) C 13 s( 0.01%)p 1.00( 9.09%)d10.00( 90.90%) 95. (0.00001) RY*( 8) C 13 s( 0.90%)p 9.25( 8.36%)d99.99( 90.74%) 96. (0.00001) RY*( 9) C 13 s( 1.33%)p 0.54( 0.72%)d73.44( 97.94%) 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 -0.0461 -0.0024 0.0001 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0055 0.0283 0.0360 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 0.0051 0.0307 -0.0342 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 0.0005 -0.0001 0.0000 -0.0004 0.0000 0.0002 0.0000 -0.0003 -0.6178 -0.0175 -0.0421 0.6053 0.4999 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0004 0.0000 -0.0006 0.0000 0.0006 0.0309 -0.9210 0.3870 0.0063 0.0310 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 0.0001 0.0006 0.0000 -0.0005 0.0000 -0.0006 -0.0030 -0.0004 -0.0016 -0.0034 -0.0006 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.82%)d16.19( 94.18%) 0.0000 0.0000 0.0018 0.0000 0.0002 0.0014 -0.0012 -0.0150 0.0200 0.2399 -0.0251 0.3758 0.8937 0.0270 0.0249 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 0.0000 0.0000 0.0045 0.0000 -0.0185 -0.2198 0.0077 0.0921 0.0007 0.0067 0.6794 0.0228 -0.0114 0.6932 -0.0001 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0004 0.0000 0.0078 0.0914 0.0184 0.2208 0.0010 0.0123 0.3460 0.0306 -0.0159 -0.3407 0.8399 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.23%)d 0.06( 5.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0035 -0.0048 0.9707 -0.0025 -0.0928 -0.2209 -0.0070 -0.0159 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0004 0.0001 -0.0047 0.9712 0.0000 0.0016 0.0000 -0.0004 0.1208 0.0014 -0.0021 0.1892 -0.0792 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0048 0.9708 0.0000 0.0037 -0.1437 -0.0043 0.0180 0.0117 -0.1906 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8391 0.0087 -0.1734 -0.0105 0.0212 -0.0226 0.0060 -0.0043 -0.0011 0.0185 -0.0112 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0218 0.0066 0.0033 121. (0.00459) 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 -0.1957 0.0096 -0.4960 0.0223 0.6710 0.0103 -0.0063 0.0074 0.0186 0.0067 -0.0061 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0038 0.0100 -0.0204 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4639 -0.0143 -0.7207 -0.0008 -0.0032 -0.0222 -0.0185 0.0016 -0.0029 -0.0063 -0.0114 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0105 0.0202 0.0039 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2029 -0.0086 -0.4501 -0.0191 -0.7385 -0.0314 -0.0081 -0.0133 -0.0296 0.0072 -0.0218 ( 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 0.1975 0.0000 0.4387 -0.0001 0.7199 -0.0001 -0.0036 -0.0059 -0.0130 0.0032 -0.0096 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 -0.1632 -0.0232 -0.4774 0.0027 0.6928 -0.0123 -0.0020 0.0033 0.0179 0.0062 -0.0123 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0085 0.0128 -0.0172 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.1716 -0.0230 -0.4322 0.0019 -0.7200 0.0127 -0.0019 -0.0037 -0.0168 0.0050 -0.0142 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0087 0.0117 0.0178 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4322 -0.0184 0.7397 -0.0189 0.0262 -0.0005 0.0152 0.0005 -0.0011 0.0130 0.0110 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0152 -0.0173 -0.0006 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8673 -0.0368 -0.1922 -0.0082 -0.0010 0.0000 0.0148 0.0001 0.0000 0.0319 -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 0.8453 -0.0001 0.1873 0.0000 0.0010 0.0000 0.0065 0.0000 0.0000 0.0140 -0.0089 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2022 0.0094 -0.4537 0.0230 -0.6984 -0.0090 -0.0060 -0.0080 -0.0182 0.0055 -0.0079 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0040 0.0087 0.0210 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.8391 0.0090 -0.1734 -0.0118 -0.0231 0.0218 0.0058 0.0042 0.0011 0.0186 -0.0112 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0218 0.0068 -0.0031 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 0.4649 -0.0141 -0.7185 -0.0022 -0.0464 0.0222 -0.0184 -0.0029 0.0047 -0.0061 -0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0105 0.0203 -0.0025 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 -0.4552 0.0237 -0.0026 -0.1944 -0.0083 -0.4955 -0.0211 0.7113 0.0302 -0.0086 0.0123 0.0314 0.0093 -0.0187 ( 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 0.1894 0.0000 0.4828 -0.0001 -0.6933 0.0001 -0.0038 0.0054 0.0138 0.0041 -0.0082 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8310 0.0006 -0.2100 0.0264 -0.0026 0.0008 0.0128 0.0002 0.0001 0.0155 -0.0110 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0230 0.0013 -0.0001 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 -0.2110 0.0179 -0.4155 -0.0153 -0.7193 0.0119 -0.0054 -0.0102 -0.0139 0.0013 -0.0140 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0028 0.0142 0.0180 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 -0.2040 0.0178 -0.4605 -0.0145 0.6935 -0.0131 -0.0059 0.0096 0.0153 0.0024 -0.0125 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0026 0.0153 -0.0171 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.4704 -0.0200 0.7531 0.0320 0.0263 0.0011 0.0316 0.0011 -0.0018 0.0154 0.0202 ( 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 0.4583 -0.0001 -0.7341 0.0001 -0.0256 0.0000 0.0139 0.0005 -0.0008 0.0068 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 /127. BD*( 1) C 5 - N 17 2.63 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.99 1.60 0.036 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.13 1.60 0.038 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.97 1.60 0.035 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 /128. BD*( 1) C 9 - H 10 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 /133. BD*( 1) C 13 - H 15 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.24 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.24 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 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 /129. BD*( 1) C 9 - H 11 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.13 1.60 0.038 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.93 1.60 0.034 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.95 1.60 0.035 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 /124. BD*( 1) C 5 - H 6 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 /134. BD*( 1) C 13 - H 16 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 2.63 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.53 1.60 0.026 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.75 1.60 0.031 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.52 1.60 0.026 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.76 1.60 0.031 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 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 /126. BD*( 1) C 5 - H 8 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 0.61 11.08 0.073 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 0.85 11.08 0.086 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 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.57 11.08 0.071 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 0.64 11.08 0.075 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 1.99117 -0.71139 127(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 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90695 67(v),128(v),125(v),133(v) 45(v),89(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71139 131(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71139 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71138 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 88(v),66(v),22(v),120(v) 129(v),132(v),131(g),123(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71143 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98451 -0.90690 23(v),121(v),134(v),124(v) 89(v),45(v),123(g),135(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 44(v),122(v),126(v),130(v) 67(v),23(v),123(g),131(g) 127(g),22(v),66(v) 17. CR ( 1) C 1 1.99946 -10.29149 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 -10.29150 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 118(v),102(v),98(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),90(v),68(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69124 24. RY*( 3) C 1 0.00145 0.91457 25. RY*( 4) C 1 0.00027 0.83228 26. RY*( 5) C 1 0.00001 2.07903 27. RY*( 6) C 1 0.00001 1.87171 28. RY*( 7) C 1 0.00002 2.08589 29. RY*( 8) C 1 0.00001 2.08431 30. RY*( 9) C 1 0.00001 2.02454 31. RY*( 10) C 1 0.00000 3.88487 32. RY*( 1) H 2 0.00050 0.46994 33. RY*( 2) H 2 0.00005 2.16788 34. RY*( 3) H 2 0.00005 2.16231 35. RY*( 4) H 2 0.00000 2.77214 36. RY*( 1) H 3 0.00050 0.46981 37. RY*( 2) H 3 0.00006 2.16879 38. RY*( 3) H 3 0.00005 2.16135 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00005 2.16764 42. RY*( 3) H 4 0.00005 2.16255 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69095 45. RY*( 2) C 5 0.00304 0.69110 46. RY*( 3) C 5 0.00145 0.91416 47. RY*( 4) C 5 0.00027 0.83254 48. RY*( 5) C 5 0.00001 1.96569 49. RY*( 6) C 5 0.00001 1.82383 50. RY*( 7) C 5 0.00001 2.19248 51. RY*( 8) C 5 0.00002 2.02764 52. RY*( 9) C 5 0.00001 2.13561 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16013 56. RY*( 3) H 6 0.00006 2.16998 57. RY*( 4) H 6 0.00000 2.77210 58. RY*( 1) H 7 0.00050 0.46977 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15977 61. RY*( 4) H 7 0.00000 2.77221 62. RY*( 1) H 8 0.00050 0.46982 63. RY*( 2) H 8 0.00006 2.17035 64. RY*( 3) H 8 0.00005 2.15976 65. RY*( 4) H 8 0.00000 2.77218 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69121 68. RY*( 3) C 9 0.00145 0.91465 69. RY*( 4) C 9 0.00027 0.83222 70. RY*( 5) C 9 0.00001 2.07043 71. RY*( 6) C 9 0.00001 1.88052 72. RY*( 7) C 9 0.00002 2.09340 73. RY*( 8) C 9 0.00001 2.07549 74. RY*( 9) C 9 0.00001 2.02562 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.16891 78. RY*( 3) H 10 0.00005 2.16133 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16729 82. RY*( 3) H 11 0.00005 2.16287 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16741 86. RY*( 3) H 12 0.00005 2.16279 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00304 0.69090 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91439 91. RY*( 4) C 13 0.00027 0.83242 92. RY*( 5) C 13 0.00002 2.01095 93. RY*( 6) C 13 0.00001 1.93689 94. RY*( 7) C 13 0.00001 2.07957 95. RY*( 8) C 13 0.00001 1.97826 96. RY*( 9) C 13 0.00001 2.14006 97. RY*( 10) C 13 0.00000 3.88464 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17033 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77217 102. RY*( 1) H 15 0.00050 0.46981 103. RY*( 2) H 15 0.00005 2.16543 104. RY*( 3) H 15 0.00005 2.16474 105. RY*( 4) H 15 0.00000 2.77222 106. RY*( 1) H 16 0.00050 0.46980 107. RY*( 2) H 16 0.00005 2.16550 108. RY*( 3) H 16 0.00005 2.16472 109. RY*( 4) H 16 0.00000 2.77214 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57258 113. RY*( 4) N 17 0.00058 2.12387 114. RY*( 5) N 17 0.00058 2.12454 115. RY*( 6) N 17 0.00058 2.12421 116. RY*( 7) N 17 0.00022 0.79049 117. RY*( 8) N 17 0.00022 0.78966 118. RY*( 9) N 17 0.00022 0.79031 119. RY*( 10) N 17 0.00000 3.84415 120. BD*( 1) C 1 - H 2 0.00459 0.27780 121. BD*( 1) C 1 - H 3 0.00459 0.27784 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06166 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27784 126. BD*( 1) C 5 - H 8 0.00458 0.27780 127. BD*( 1) C 5 - N 17 0.01804 0.06151 128. BD*( 1) C 9 - H 10 0.00459 0.27784 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00458 0.27784 131. BD*( 1) C 9 - N 17 0.01803 0.06158 132. BD*( 1) C 13 - H 14 0.00458 0.27782 133. BD*( 1) C 13 - H 15 0.00458 0.27788 134. BD*( 1) C 13 - H 16 0.00458 0.27786 135. BD*( 1) C 13 - N 17 0.01803 0.06155 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| TAW17|16-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=c onnectivity||N(CH3)4 Opt and Freq||1,1|C,-0.1467952615,-0.4187530231,1 .2323175023|H,0.9433094503,-0.4242486046,1.2222237097|H,-0.5154265548, 0.6071564804,1.2231448954|H,-0.5147241328,-0.9402231289,2.1161598415|C ,-2.1597009261,-1.1297315294,0.0001046846|H,-2.5125937462,-0.098244503 9,-0.000564353|H,-2.513076888,-1.6461337897,-0.8926027852|H,-2.5130566 507,-1.6447481844,0.8936448058|C,-0.1472703046,-2.5531183506,-0.000010 2608|H,-0.5146777876,-3.0573750963,-0.8939744317|H,0.9428245042,-2.542 0946828,0.0015876763|H,-0.5170351274,-3.0579620968,0.8926404143|C,-0.1 468874896,-0.4185366459,-1.2324786427|H,0.9432087073,-0.4234033613,-1. 2224116379|H,-0.5146019574,-0.9403411554,-2.1161537098|H,-0.5158993258 ,0.6072160086,-1.2235672458|N,-0.6502273293,-1.1299873559,-0.000060338 5||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812693|RMSD=6.176e-009| RMSF=3.652e-005|Dipole=-0.00006,-0.0000676,-0.0000646|Quadrupole=0.001 4149,-0.0010694,-0.0003456,0.0004737,-0.0006146,-0.0008151|PG=C01 [X(C 4H12N1)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:28:23 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" -------------------- N(CH3)4 Opt and Freq -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1467952615,-0.4187530231,1.2323175023 H,0,0.9433094503,-0.4242486046,1.2222237097 H,0,-0.5154265548,0.6071564804,1.2231448954 H,0,-0.5147241328,-0.9402231289,2.1161598415 C,0,-2.1597009261,-1.1297315294,0.0001046846 H,0,-2.5125937462,-0.0982445039,-0.000564353 H,0,-2.513076888,-1.6461337897,-0.8926027852 H,0,-2.5130566507,-1.6447481844,0.8936448058 C,0,-0.1472703046,-2.5531183506,-0.0000102608 H,0,-0.5146777876,-3.0573750963,-0.8939744317 H,0,0.9428245042,-2.5420946828,0.0015876763 H,0,-0.5170351274,-3.0579620968,0.8926404143 C,0,-0.1468874896,-0.4185366459,-1.2324786427 H,0,0.9432087073,-0.4234033613,-1.2224116379 H,0,-0.5146019574,-0.9403411554,-2.1161537098 H,0,-0.5158993258,0.6072160086,-1.2235672458 N,0,-0.6502273293,-1.1299873559,-0.0000603385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5093 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5094 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5094 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0469 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0336 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8804 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0501 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8926 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.9048 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0449 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0329 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8966 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0184 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.9036 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.913 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0528 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0568 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8923 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0386 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8848 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8829 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0381 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0357 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8931 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0498 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8904 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.9017 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.474 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4586 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4739 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4798 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4699 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -179.9785 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0242 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9664 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -59.9817 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -179.979 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0304 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0335 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -59.9638 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9544 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0472 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -179.9649 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -59.9596 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -179.9423 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -59.9544 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0509 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -59.9543 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.0336 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -179.9611 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) -179.9136 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 60.0891 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.9222 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -59.9072 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -179.9046 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0841 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 60.0764 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -59.921 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9323 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 59.9337 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 179.9423 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -60.0499 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 179.926 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -60.0654 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 59.9423 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0624 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 59.9462 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 179.954 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.146795 -0.418753 1.232318 2 1 0 0.943309 -0.424249 1.222224 3 1 0 -0.515427 0.607156 1.223145 4 1 0 -0.514724 -0.940223 2.116160 5 6 0 -2.159701 -1.129732 0.000105 6 1 0 -2.512594 -0.098245 -0.000564 7 1 0 -2.513077 -1.646134 -0.892603 8 1 0 -2.513057 -1.644748 0.893645 9 6 0 -0.147270 -2.553118 -0.000010 10 1 0 -0.514678 -3.057375 -0.893974 11 1 0 0.942825 -2.542095 0.001588 12 1 0 -0.517035 -3.057962 0.892640 13 6 0 -0.146887 -0.418537 -1.232479 14 1 0 0.943209 -0.423403 -1.222412 15 1 0 -0.514602 -0.940341 -2.116154 16 1 0 -0.515899 0.607216 -1.223567 17 7 0 -0.650227 -1.129987 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090167 1.786535 0.000000 4 H 1.090174 1.786397 1.786578 0.000000 5 C 2.464879 3.408805 2.686307 2.686922 0.000000 6 H 2.686955 3.680320 2.446167 3.030005 1.090183 7 H 3.408964 4.232269 3.680260 3.680268 1.090171 8 H 2.686439 3.680224 3.028229 2.446269 1.090191 9 C 2.464579 2.686132 3.408663 2.686006 2.464936 10 H 3.408633 3.679317 4.232137 3.680114 2.687245 11 H 2.685246 2.444427 3.679196 3.026856 3.408876 12 H 2.686612 3.029468 3.679990 2.445777 2.685711 13 C 2.464796 2.685912 2.686625 3.408935 2.465051 14 H 2.685857 2.444635 3.028270 3.679501 3.409031 15 H 3.408753 3.679215 3.680444 4.232314 2.687149 16 H 2.687047 3.029043 2.446712 3.680808 2.686344 17 N 1.509322 2.128710 2.128866 2.129028 1.509474 6 7 8 9 10 6 H 0.000000 7 H 1.786531 0.000000 8 H 1.786416 1.786248 0.000000 9 C 3.408982 2.686333 2.687136 0.000000 10 H 3.680530 2.446467 3.030613 1.090154 0.000000 11 H 4.232295 3.680432 3.680232 1.090152 1.786577 12 H 3.679674 3.027298 2.445665 1.090146 1.786616 13 C 2.686404 2.687259 3.409216 2.464836 2.685763 14 H 3.679838 3.680999 4.232629 2.686837 3.028384 15 H 3.029326 2.447268 3.680883 2.685898 2.444495 16 H 2.445445 3.029165 3.680023 3.408914 3.679383 17 N 2.129061 2.129142 2.129277 1.509393 2.128915 11 12 13 14 15 11 H 0.000000 12 H 1.786417 0.000000 13 C 2.686985 3.408769 0.000000 14 H 2.446840 3.680578 1.090154 0.000000 15 H 3.028949 3.679289 1.090126 1.786396 0.000000 16 H 3.680630 4.232241 1.090146 1.786386 1.786518 17 N 2.128818 2.128789 1.509426 2.128953 2.128899 16 17 16 H 0.000000 17 N 2.129058 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 -0.344432 -0.764709 -1.254802 2 1 0 -1.409966 -0.994981 -1.246264 3 1 0 -0.102101 -0.148993 -2.121193 4 1 0 0.236751 -1.686773 -1.277231 5 6 0 1.473777 0.326597 0.001698 6 1 0 1.701682 0.934728 -0.873936 7 1 0 1.712412 0.877524 0.911647 8 1 0 2.041793 -0.603339 -0.031346 9 6 0 -0.330249 -0.841714 1.208532 10 1 0 -0.079518 -0.280455 2.108842 11 1 0 -1.395481 -1.073174 1.196869 12 1 0 0.252475 -1.762124 1.167335 13 6 0 -0.799114 1.279806 0.044600 14 1 0 -1.860991 1.033137 0.041974 15 1 0 -0.544203 1.823560 0.954396 16 1 0 -0.553056 1.880523 -0.831192 17 7 0 0.000044 0.000070 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179518 4.6175229 4.6169666 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 213.0910387410 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 Initial guess from the checkpoint file: "H:\3rdyearlab - comp\TW_N(CH3)4_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -214.181269317 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 1.74D+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= 7.42D-01 1.85D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.54D-06 2.81D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.37D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.33D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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 -- -14.64881 -10.41434 -10.41434 -10.41433 -10.41432 Alpha occ. eigenvalues -- -1.19647 -0.92557 -0.92556 -0.92555 -0.80747 Alpha occ. eigenvalues -- -0.69899 -0.69896 -0.69896 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58032 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13300 -0.06863 -0.06665 -0.06662 -0.06659 Alpha virt. eigenvalues -- -0.02633 -0.02630 -0.02629 -0.01164 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00424 -0.00421 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03889 0.29164 0.29165 0.29165 0.29681 Alpha virt. eigenvalues -- 0.29682 0.37133 0.44844 0.44847 0.44850 Alpha virt. eigenvalues -- 0.54822 0.54823 0.54826 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62487 0.67846 0.67850 0.67858 0.67970 Alpha virt. eigenvalues -- 0.73004 0.73118 0.73119 0.73124 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77912 0.77917 0.77919 1.03590 Alpha virt. eigenvalues -- 1.03592 1.27479 1.27491 1.27510 1.30282 Alpha virt. eigenvalues -- 1.30284 1.30286 1.58820 1.61877 1.61880 Alpha virt. eigenvalues -- 1.61883 1.63895 1.63900 1.69268 1.69272 Alpha virt. eigenvalues -- 1.69281 1.82226 1.82230 1.82232 1.83662 Alpha virt. eigenvalues -- 1.86856 1.86860 1.86869 1.90597 1.91321 Alpha virt. eigenvalues -- 1.91326 1.91329 1.92369 1.92371 2.10494 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21807 2.21816 2.21826 Alpha virt. eigenvalues -- 2.40714 2.40720 2.44139 2.44141 2.44146 Alpha virt. eigenvalues -- 2.47250 2.47839 2.47849 2.47861 2.66405 Alpha virt. eigenvalues -- 2.66412 2.66418 2.71266 2.71269 2.75277 Alpha virt. eigenvalues -- 2.75281 2.75283 2.95983 3.03750 3.03761 Alpha virt. eigenvalues -- 3.03767 3.20522 3.20528 3.20532 3.23323 Alpha virt. eigenvalues -- 3.23326 3.23332 3.32459 3.32460 3.96328 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33178 4.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41434 -10.41434 -10.41433 -10.41432 1 1 C 1S 0.00000 -0.09257 -0.03205 0.64664 0.74718 2 2S -0.00003 -0.00481 -0.00165 0.03298 0.03708 3 2PX 0.00006 -0.00017 0.00002 0.00011 0.00015 4 2PY 0.00014 -0.00005 -0.00015 0.00030 0.00031 5 2PZ 0.00022 -0.00004 0.00005 0.00053 0.00050 6 3S -0.00017 0.00209 0.00066 -0.01221 -0.01008 7 3PX -0.00002 0.00155 -0.00025 -0.00003 -0.00017 8 3PY -0.00003 0.00022 0.00141 -0.00071 -0.00014 9 3PZ -0.00006 -0.00012 -0.00066 -0.00149 -0.00015 10 4XX 0.00003 0.00086 0.00028 -0.00559 -0.00677 11 4YY 0.00008 0.00076 0.00037 -0.00565 -0.00677 12 4ZZ 0.00019 0.00075 0.00018 -0.00575 -0.00679 13 4XY 0.00003 0.00008 -0.00002 -0.00001 -0.00001 14 4XZ 0.00006 0.00008 -0.00001 -0.00002 -0.00002 15 4YZ 0.00013 0.00002 0.00008 -0.00008 -0.00003 16 2 H 1S -0.00002 0.00013 0.00000 0.00010 -0.00015 17 2S -0.00004 0.00052 -0.00008 0.00194 0.00167 18 3PX -0.00003 0.00003 0.00003 -0.00012 -0.00011 19 3PY -0.00003 0.00001 -0.00009 0.00001 -0.00002 20 3PZ -0.00004 0.00000 0.00004 0.00008 0.00001 21 3 H 1S -0.00002 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0.00243 -0.00653 0.00421 -0.00367 102 4ZZ 0.00001 0.00242 -0.00639 0.00417 -0.00370 103 4XY -0.00013 -0.00007 0.00007 -0.00003 -0.00001 104 4XZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 105 4YZ 0.00001 0.00001 0.00006 0.00012 0.00003 106 14 H 1S -0.00002 0.00011 0.00006 0.00000 -0.00018 107 2S -0.00004 -0.00004 0.00216 -0.00133 0.00065 108 3PX -0.00004 0.00006 -0.00010 0.00007 -0.00006 109 3PY 0.00004 0.00003 -0.00011 0.00005 0.00001 110 3PZ 0.00000 0.00001 0.00004 0.00009 0.00003 111 15 H 1S -0.00002 -0.00009 0.00005 0.00018 -0.00009 112 2S -0.00004 -0.00106 0.00208 -0.00045 0.00109 113 3PX -0.00002 -0.00010 0.00004 -0.00004 0.00001 114 3PY 0.00005 -0.00003 -0.00002 -0.00005 0.00004 115 3PZ 0.00002 -0.00001 0.00015 -0.00006 0.00003 116 16 H 1S -0.00002 -0.00012 -0.00008 -0.00006 -0.00016 117 2S -0.00004 -0.00121 0.00143 -0.00166 0.00076 118 3PX -0.00002 -0.00010 0.00006 0.00000 0.00002 119 3PY 0.00005 -0.00002 0.00003 0.00002 0.00006 120 3PZ -0.00001 0.00002 -0.00013 0.00010 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0.00020 0.00067 0.00227 112 2S -0.00100 0.00216 0.00004 0.00011 0.00043 113 3PX -0.00002 -0.00002 -0.00003 -0.00001 0.00001 114 3PY 0.00000 -0.00004 0.00000 0.00002 0.00000 115 3PZ -0.00007 0.00003 0.00001 0.00001 0.00002 116 16 H 1S -0.00099 0.00147 0.00023 0.00058 0.00261 117 2S -0.00069 0.00182 0.00004 0.00010 0.00050 118 3PX -0.00002 -0.00002 -0.00003 -0.00001 0.00001 119 3PY 0.00000 -0.00005 0.00000 0.00002 0.00001 120 3PZ -0.00008 0.00002 0.00001 0.00000 0.00002 121 17 N 1S -0.00005 0.00000 -0.00007 0.00000 0.00000 122 2S 0.00160 -0.00017 0.00158 0.00000 0.00000 123 2PX 0.00225 -0.00014 0.00036 0.00000 0.00001 124 2PY 0.00076 -0.00054 0.00316 0.00001 0.00001 125 2PZ 0.00001 0.00000 0.00001 0.00023 0.00094 126 3S 0.00395 -0.00132 0.00159 0.00000 0.00000 127 3PX 0.00270 -0.00068 -0.00011 0.00000 0.00000 128 3PY 0.00104 -0.00223 0.00096 0.00000 0.00000 129 3PZ 0.00001 0.00000 0.00000 0.00030 0.00103 130 4XX -0.00011 -0.00001 -0.00002 0.00000 0.00000 131 4YY -0.00001 0.00001 0.00003 0.00000 0.00000 132 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 133 4XY 0.00003 -0.00004 0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 135 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00012 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00049 109 3PY 0.00000 0.00000 0.00000 0.00010 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 111 15 H 1S -0.00040 -0.00527 0.00002 0.00002 0.00004 112 2S -0.00527 -0.01262 -0.00004 0.00006 0.00015 113 3PX 0.00007 0.00023 0.00000 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00002 0.00003 0.00004 117 2S -0.00527 -0.01263 -0.00004 0.00008 0.00014 118 3PX 0.00007 0.00023 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00024 -0.00400 0.00000 0.00001 0.00000 124 2PY -0.00005 -0.00076 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00004 0.00000 127 3PX -0.00269 -0.00967 0.00004 0.00008 0.00000 128 3PY -0.00149 -0.00292 0.00003 0.00002 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00011 0.00082 0.00000 0.00000 0.00000 131 4YY -0.00002 -0.00038 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 133 4XY 0.00005 0.00003 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 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10131 113 3PX 0.00000 0.00000 0.00013 114 3PY 0.00000 0.00000 0.00000 0.00022 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 116 16 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 117 2S -0.00527 -0.01262 0.00000 0.00001 0.00016 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00009 0.00018 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 -0.00021 -0.00335 0.00000 0.00001 0.00000 125 2PZ -0.00007 -0.00124 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 0.00002 -0.00003 127 3PX -0.00047 -0.00081 -0.00002 0.00003 -0.00001 128 3PY -0.00327 -0.00922 0.00005 0.00014 -0.00003 129 3PZ -0.00044 -0.00257 0.00000 0.00001 0.00000 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY 0.00006 0.00017 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00020 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00024 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00024 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 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 -0.00018 0.00000 0.00000 0.00000 124 2PY -0.00022 -0.00360 0.00000 0.00002 0.00000 125 2PZ -0.00005 -0.00098 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00002 0.00002 -0.00003 127 3PX -0.00047 -0.00083 -0.00001 0.00003 -0.00001 128 3PY -0.00342 -0.00981 0.00005 0.00015 -0.00003 129 3PZ -0.00028 -0.00195 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY 0.00007 0.00025 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00015 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00006 0.00022 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 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53116 126 3S -0.03895 0.38778 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15963 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 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64196 127 3PX 0.00000 0.18056 128 3PY 0.00000 0.00000 0.18055 129 3PZ 0.00000 0.00000 0.00000 0.18055 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00159 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00011 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00016 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 0.00136 132 4ZZ -0.00008 0.00151 133 4XY 0.00000 0.00000 0.00119 134 4XZ 0.00000 0.00000 0.00000 0.00098 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.75523 4 2PY 0.71286 5 2PZ 0.62284 6 3S 0.60772 7 3PX 0.33817 8 3PY 0.28866 9 3PZ 0.18356 10 4XX -0.00737 11 4YY -0.00994 12 4ZZ -0.00531 13 4XY 0.00672 14 4XZ 0.00371 15 4YZ 0.01180 16 2 H 1S 0.52579 17 2S 0.28077 18 3PX 0.00780 19 3PY 0.00243 20 3PZ 0.00163 21 3 H 1S 0.52577 22 2S 0.28075 23 3PX 0.00245 24 3PY 0.00345 25 3PZ 0.00596 26 4 H 1S 0.52577 27 2S 0.28075 28 3PX 0.00366 29 3PY 0.00654 30 3PZ 0.00167 31 5 C 1S 1.99207 32 2S 0.69480 33 2PX 0.56848 34 2PY 0.75634 35 2PZ 0.76605 36 3S 0.60775 37 3PX 0.12020 38 3PY 0.33954 39 3PZ 0.35085 40 4XX -0.00182 41 4YY -0.01050 42 4ZZ -0.00847 43 4XY 0.00849 44 4XZ 0.00378 45 4YZ 0.00812 46 6 H 1S 0.52576 47 2S 0.28074 48 3PX 0.00189 49 3PY 0.00412 50 3PZ 0.00585 51 7 H 1S 0.52576 52 2S 0.28073 53 3PX 0.00193 54 3PY 0.00379 55 3PZ 0.00614 56 8 H 1S 0.52575 57 2S 0.28074 58 3PX 0.00353 59 3PY 0.00603 60 3PZ 0.00230 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.75614 64 2PY 0.70158 65 2PZ 0.63319 66 3S 0.60780 67 3PX 0.33920 68 3PY 0.27556 69 3PZ 0.19570 70 4XX -0.00738 71 4YY -0.00974 72 4ZZ -0.00571 73 4XY 0.00687 74 4XZ 0.00353 75 4YZ 0.01204 76 10 H 1S 0.52577 77 2S 0.28073 78 3PX 0.00247 79 3PY 0.00310 80 3PZ 0.00628 81 11 H 1S 0.52578 82 2S 0.28074 83 3PX 0.00779 84 3PY 0.00240 85 3PZ 0.00168 86 12 H 1S 0.52578 87 2S 0.28073 88 3PX 0.00368 89 3PY 0.00652 90 3PZ 0.00166 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.70794 94 2PY 0.61708 95 2PZ 0.76590 96 3S 0.60777 97 3PX 0.28300 98 3PY 0.17690 99 3PZ 0.35060 100 4XX -0.00674 101 4YY -0.00717 102 4ZZ -0.00847 103 4XY 0.01008 104 4XZ 0.00237 105 4YZ 0.00953 106 14 H 1S 0.52577 107 2S 0.28073 108 3PX 0.00791 109 3PY 0.00166 110 3PZ 0.00229 111 15 H 1S 0.52578 112 2S 0.28071 113 3PX 0.00218 114 3PY 0.00352 115 3PZ 0.00617 116 16 H 1S 0.52577 117 2S 0.28072 118 3PX 0.00216 119 3PY 0.00388 120 3PZ 0.00583 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82469 124 2PY 0.82471 125 2PZ 0.82476 126 3S 0.88668 127 3PX 0.41428 128 3PY 0.41424 129 3PZ 0.41422 130 4XX -0.00232 131 4YY -0.00389 132 4ZZ -0.00285 133 4XY 0.01072 134 4XZ 0.00863 135 4YZ 0.01176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928678 0.390128 0.390130 0.390121 -0.045922 -0.002990 2 H 0.390128 0.499967 -0.023033 -0.023053 0.003864 0.000010 3 H 0.390130 -0.023033 0.499900 -0.023032 -0.002985 0.003153 4 H 0.390121 -0.023053 -0.023032 0.499912 -0.002991 -0.000387 5 C -0.045922 0.003864 -0.002985 -0.002991 4.928704 0.390114 6 H -0.002990 0.000010 0.003153 -0.000387 0.390114 0.499886 7 H 0.003861 -0.000192 0.000011 0.000010 0.390110 -0.023030 8 H -0.002988 0.000011 -0.000389 0.003151 0.390107 -0.023041 9 C -0.045946 -0.003002 0.003865 -0.002986 -0.045924 0.003861 10 H 0.003864 0.000011 -0.000193 0.000011 -0.002991 0.000010 11 H -0.002993 0.003163 0.000011 -0.000391 0.003863 -0.000192 12 H -0.002993 -0.000388 0.000010 0.003154 -0.002988 0.000011 13 C -0.045950 -0.002998 -0.002985 0.003862 -0.045897 -0.002991 14 H -0.002996 0.003162 -0.000389 0.000011 0.003861 0.000011 15 H 0.003863 0.000011 0.000010 -0.000192 -0.002982 -0.000388 16 H -0.002982 -0.000388 0.003150 0.000010 -0.002992 0.003157 17 N 0.240671 -0.028847 -0.028845 -0.028831 0.240721 -0.028831 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045946 0.003864 -0.002993 -0.002993 2 H -0.000192 0.000011 -0.003002 0.000011 0.003163 -0.000388 3 H 0.000011 -0.000389 0.003865 -0.000193 0.000011 0.000010 4 H 0.000010 0.003151 -0.002986 0.000011 -0.000391 0.003154 5 C 0.390110 0.390107 -0.045924 -0.002991 0.003863 -0.002988 6 H -0.023030 -0.023041 0.003861 0.000010 -0.000192 0.000011 7 H 0.499897 -0.023061 -0.002982 0.003152 0.000011 -0.000391 8 H -0.023061 0.499894 -0.002994 -0.000386 0.000010 0.003155 9 C -0.002982 -0.002994 4.928754 0.390122 0.390127 0.390124 10 H 0.003152 -0.000386 0.390122 0.499864 -0.023034 -0.023019 11 H 0.000011 0.000010 0.390127 -0.023034 0.499914 -0.023047 12 H -0.000391 0.003155 0.390124 -0.023019 -0.023047 0.499888 13 C -0.002982 0.003858 -0.045950 -0.002994 -0.002986 0.003864 14 H 0.000010 -0.000192 -0.002984 -0.000389 0.003149 0.000010 15 H 0.003145 0.000010 -0.002998 0.003163 -0.000389 0.000011 16 H -0.000388 0.000011 0.003862 0.000011 0.000010 -0.000192 17 N -0.028826 -0.028805 0.240700 -0.028838 -0.028849 -0.028841 13 14 15 16 17 1 C -0.045950 -0.002996 0.003863 -0.002982 0.240671 2 H -0.002998 0.003162 0.000011 -0.000388 -0.028847 3 H -0.002985 -0.000389 0.000010 0.003150 -0.028845 4 H 0.003862 0.000011 -0.000192 0.000010 -0.028831 5 C -0.045897 0.003861 -0.002982 -0.002992 0.240721 6 H -0.002991 0.000011 -0.000388 0.003157 -0.028831 7 H -0.002982 0.000010 0.003145 -0.000388 -0.028826 8 H 0.003858 -0.000192 0.000010 0.000011 -0.028805 9 C -0.045950 -0.002984 -0.002998 0.003862 0.240700 10 H -0.002994 -0.000389 0.003163 0.000011 -0.028838 11 H -0.002986 0.003149 -0.000389 0.000010 -0.028849 12 H 0.003864 0.000010 0.000011 -0.000192 -0.028841 13 C 4.928738 0.390127 0.390126 0.390116 0.240717 14 H 0.390127 0.499888 -0.023037 -0.023049 -0.028832 15 H 0.390126 -0.023037 0.499860 -0.023028 -0.028828 16 H 0.390116 -0.023049 -0.023028 0.499874 -0.028829 17 N 0.240717 -0.028832 -0.028828 -0.028829 6.780207 Mulliken charges: 1 1 C -0.195555 2 H 0.181577 3 H 0.181612 4 H 0.181622 5 C -0.195671 6 H 0.181638 7 H 0.181645 8 H 0.181649 9 C -0.195648 10 H 0.181636 11 H 0.181622 12 H 0.181632 13 C -0.195675 14 H 0.181640 15 H 0.181642 16 H 0.181648 17 N -0.397013 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349255 5 C 0.349262 9 C 0.349241 13 C 0.349254 17 N -0.397013 APT charges: 1 1 C 0.190956 2 H 0.049899 3 H 0.049948 4 H 0.049979 5 C 0.190779 6 H 0.049953 7 H 0.049951 8 H 0.049937 9 C 0.190966 10 H 0.049979 11 H 0.049956 12 H 0.049951 13 C 0.190956 14 H 0.050017 15 H 0.049949 16 H 0.049970 17 N -0.363145 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340782 5 C 0.340620 9 C 0.340851 13 C 0.340892 17 N -0.363145 Electronic spatial extent (au): = 447.1201 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8350 YY= -25.8374 ZZ= -25.8394 XY= -0.0006 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0023 YY= -0.0001 ZZ= -0.0021 XY= -0.0006 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9834 YYY= 0.4054 ZZZ= -0.0731 XYY= -0.5948 XXY= 0.5013 XXZ= 0.0036 XZZ= -0.3819 YZZ= -0.9027 YYZ= 0.0706 XYZ= -0.0166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.3114 YYYY= -175.9841 ZZZZ= -171.4844 XXXY= 1.8823 XXXZ= -0.0268 YYYX= -5.2818 YYYZ= -0.2794 ZZZX= 0.3983 ZZZY= 0.1148 XXYY= -57.6474 XXZZ= -62.1164 YYZZ= -55.4210 XXYZ= 0.1655 YYXZ= -0.3708 ZZXY= 3.3927 N-N= 2.130910387410D+02 E-N=-9.116427917214D+02 KE= 2.120122166831D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648811 21.960531 2 O -10.414343 15.884788 3 O -10.414338 15.884871 4 O -10.414332 15.884527 5 O -10.414317 15.881387 6 O -1.196466 1.779505 7 O -0.925571 1.425128 8 O -0.925558 1.425062 9 O -0.925551 1.425188 10 O -0.807470 1.477428 11 O -0.698990 1.209846 12 O -0.698962 1.209937 13 O -0.698955 1.209907 14 O -0.622466 1.005196 15 O -0.622455 1.005225 16 O -0.580354 1.123548 17 O -0.580340 1.123504 18 O -0.580321 1.123565 19 O -0.579354 1.322281 20 O -0.579347 1.322302 21 O -0.579332 1.322385 22 V -0.133002 1.097691 23 V -0.068625 1.893861 24 V -0.066649 1.237328 25 V -0.066620 1.237576 26 V -0.066593 1.237351 27 V -0.026326 1.422296 28 V -0.026299 1.422238 29 V -0.026295 1.422428 30 V -0.011636 0.925605 31 V -0.011617 0.925632 32 V -0.004261 1.250999 33 V -0.004242 1.251021 34 V -0.004213 1.250971 35 V 0.038845 1.082442 36 V 0.038873 1.082436 37 V 0.038887 1.082401 38 V 0.291640 1.860611 39 V 0.291646 1.860581 40 V 0.291651 1.860710 41 V 0.296813 1.612274 42 V 0.296819 1.612183 43 V 0.371327 2.562130 44 V 0.448439 1.799400 45 V 0.448468 1.799432 46 V 0.448500 1.799530 47 V 0.548217 2.690208 48 V 0.548226 2.690376 49 V 0.548264 2.690199 50 V 0.624799 2.184500 51 V 0.624805 2.184562 52 V 0.624867 2.185504 53 V 0.678459 2.039692 54 V 0.678501 2.039576 55 V 0.678581 2.038568 56 V 0.679701 2.464002 57 V 0.730042 2.008418 58 V 0.731178 2.542665 59 V 0.731193 2.542680 60 V 0.731240 2.542415 61 V 0.738249 2.409607 62 V 0.738264 2.409618 63 V 0.779120 2.515188 64 V 0.779169 2.515110 65 V 0.779190 2.514993 66 V 1.035901 2.366883 67 V 1.035917 2.366910 68 V 1.274790 2.475687 69 V 1.274913 2.475875 70 V 1.275097 2.476017 71 V 1.302823 2.559909 72 V 1.302839 2.559935 73 V 1.302856 2.559939 74 V 1.588203 3.270624 75 V 1.618769 3.118378 76 V 1.618800 3.118035 77 V 1.618825 3.117694 78 V 1.638947 2.948441 79 V 1.638999 2.948490 80 V 1.692676 3.373040 81 V 1.692723 3.373316 82 V 1.692814 3.372292 83 V 1.822260 2.892587 84 V 1.822302 2.892489 85 V 1.822318 2.892323 86 V 1.836622 2.834284 87 V 1.868558 3.234737 88 V 1.868605 3.234772 89 V 1.868693 3.234904 90 V 1.905970 3.698689 91 V 1.913212 3.202445 92 V 1.913257 3.202705 93 V 1.913288 3.202877 94 V 1.923693 3.138799 95 V 1.923712 3.138827 96 V 2.104937 3.465615 97 V 2.104991 3.465606 98 V 2.105010 3.465599 99 V 2.218067 3.347101 100 V 2.218161 3.347257 101 V 2.218264 3.347436 102 V 2.407137 3.679614 103 V 2.407197 3.679692 104 V 2.441391 3.628551 105 V 2.441411 3.628406 106 V 2.441459 3.627886 107 V 2.472499 3.568861 108 V 2.478388 3.769437 109 V 2.478491 3.768897 110 V 2.478613 3.768299 111 V 2.664046 3.788401 112 V 2.664117 3.788489 113 V 2.664176 3.788569 114 V 2.712660 4.020602 115 V 2.712688 4.020649 116 V 2.752774 4.201852 117 V 2.752806 4.201894 118 V 2.752825 4.201949 119 V 2.959827 4.909548 120 V 3.037497 4.951221 121 V 3.037614 4.951404 122 V 3.037669 4.951448 123 V 3.205220 5.056679 124 V 3.205280 5.056667 125 V 3.205316 5.056612 126 V 3.233234 5.098996 127 V 3.233258 5.099084 128 V 3.233317 5.099210 129 V 3.324586 5.147223 130 V 3.324596 5.147216 131 V 3.963279 10.541489 132 V 4.311307 10.095254 133 V 4.331745 10.115234 134 V 4.331777 10.115426 135 V 4.331793 10.115489 Total kinetic energy from orbitals= 2.120122166831D+02 Exact polarizability: 47.618 -0.001 47.614 0.000 0.000 47.612 Approx polarizability: 63.539 -0.001 63.534 0.000 -0.001 63.533 ******************************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 Opt and Freq 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 -10.29163 2 C 1 S Val( 2S) 1.11513 -0.47635 3 C 1 S Ryd( 3S) 0.00132 1.10850 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.26119 -0.29946 6 C 1 px Ryd( 3p) 0.00308 0.51812 7 C 1 py Val( 2p) 1.15711 -0.29136 8 C 1 py Ryd( 3p) 0.00312 0.49227 9 C 1 pz Val( 2p) 0.93602 -0.27422 10 C 1 pz Ryd( 3p) 0.00320 0.43700 11 C 1 dxy Ryd( 3d) 0.00068 2.14701 12 C 1 dxz Ryd( 3d) 0.00035 1.90386 13 C 1 dyz Ryd( 3d) 0.00115 2.15119 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.15672 15 C 1 dz2 Ryd( 3d) 0.00091 2.14507 16 H 2 S Val( 1S) 0.72997 -0.09195 17 H 2 S Ryd( 2S) 0.00050 0.47466 18 H 2 px Ryd( 2p) 0.00037 2.80298 19 H 2 py Ryd( 2p) 0.00008 2.18419 20 H 2 pz Ryd( 2p) 0.00005 2.11547 21 H 3 S Val( 1S) 0.72993 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47453 23 H 3 px Ryd( 2p) 0.00007 2.19621 24 H 3 py Ryd( 2p) 0.00012 2.34618 25 H 3 pz Ryd( 2p) 0.00031 2.56018 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00013 2.34703 29 H 4 py Ryd( 2p) 0.00032 2.63882 30 H 4 pz Ryd( 2p) 0.00006 2.11677 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11516 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10829 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 0.80264 -0.26388 36 C 5 px Ryd( 3p) 0.00325 0.40364 37 C 5 py Val( 2p) 1.26395 -0.29968 38 C 5 py Ryd( 3p) 0.00308 0.51882 39 C 5 pz Val( 2p) 1.28778 -0.30152 40 C 5 pz Ryd( 3p) 0.00307 0.52483 41 C 5 dxy Ryd( 3d) 0.00071 2.11040 42 C 5 dxz Ryd( 3d) 0.00027 1.91632 43 C 5 dyz Ryd( 3d) 0.00084 2.27092 44 C 5 dx2y2 Ryd( 3d) 0.00103 2.03344 45 C 5 dz2 Ryd( 3d) 0.00091 2.17243 46 H 6 S Val( 1S) 0.72992 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00009 2.13301 49 H 6 py Ryd( 2p) 0.00016 2.37618 50 H 6 pz Ryd( 2p) 0.00025 2.59334 51 H 7 S Val( 1S) 0.72991 -0.09189 52 H 7 S Ryd( 2S) 0.00050 0.47448 53 H 7 px Ryd( 2p) 0.00009 2.13623 54 H 7 py Ryd( 2p) 0.00014 2.33912 55 H 7 pz Ryd( 2p) 0.00027 2.62726 56 H 8 S Val( 1S) 0.72991 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47453 58 H 8 px Ryd( 2p) 0.00019 2.29633 59 H 8 py Ryd( 2p) 0.00026 2.63533 60 H 8 pz Ryd( 2p) 0.00006 2.17095 61 C 9 S Cor( 1S) 1.99947 -10.29164 62 C 9 S Val( 2S) 1.11517 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10855 64 C 9 S Ryd( 4S) 0.00001 4.13159 65 C 9 px Val( 2p) 1.26337 -0.29963 66 C 9 px Ryd( 3p) 0.00308 0.51867 67 C 9 py Val( 2p) 1.12943 -0.28924 68 C 9 py Ryd( 3p) 0.00313 0.48528 69 C 9 pz Val( 2p) 0.96148 -0.27620 70 C 9 pz Ryd( 3p) 0.00319 0.44339 71 C 9 dxy Ryd( 3d) 0.00068 2.14602 72 C 9 dxz Ryd( 3d) 0.00034 1.90776 73 C 9 dyz Ryd( 3d) 0.00119 2.14006 74 C 9 dx2y2 Ryd( 3d) 0.00069 2.15041 75 C 9 dz2 Ryd( 3d) 0.00086 2.15963 76 H 10 S Val( 1S) 0.72994 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00007 2.19894 79 H 10 py Ryd( 2p) 0.00010 2.30637 80 H 10 pz Ryd( 2p) 0.00033 2.59727 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00037 2.80257 84 H 11 py Ryd( 2p) 0.00008 2.18076 85 H 11 pz Ryd( 2p) 0.00005 2.11928 86 H 12 S Val( 1S) 0.72994 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00013 2.34854 89 H 12 py Ryd( 2p) 0.00032 2.63478 90 H 12 pz Ryd( 2p) 0.00005 2.11929 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11515 -0.47636 93 C 13 S Ryd( 3S) 0.00132 1.10842 94 C 13 S Ryd( 4S) 0.00001 4.13162 95 C 13 px Val( 2p) 1.14507 -0.29045 96 C 13 px Ryd( 3p) 0.00312 0.48910 97 C 13 py Val( 2p) 0.92192 -0.27313 98 C 13 py Ryd( 3p) 0.00320 0.43343 99 C 13 pz Val( 2p) 1.28733 -0.30148 100 C 13 pz Ryd( 3p) 0.00307 0.52473 101 C 13 dxy Ryd( 3d) 0.00101 2.02839 102 C 13 dxz Ryd( 3d) 0.00030 1.93624 103 C 13 dyz Ryd( 3d) 0.00081 2.25052 104 C 13 dx2y2 Ryd( 3d) 0.00073 2.11578 105 C 13 dz2 Ryd( 3d) 0.00091 2.17286 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00039 2.79407 109 H 14 py Ryd( 2p) 0.00005 2.13829 110 H 14 pz Ryd( 2p) 0.00006 2.17026 111 H 15 S Val( 1S) 0.72993 -0.09189 112 H 15 S Ryd( 2S) 0.00050 0.47453 113 H 15 px Ryd( 2p) 0.00006 2.17839 114 H 15 py Ryd( 2p) 0.00017 2.29608 115 H 15 pz Ryd( 2p) 0.00027 2.62822 116 H 16 S Val( 1S) 0.72992 -0.09189 117 H 16 S Ryd( 2S) 0.00050 0.47452 118 H 16 px Ryd( 2p) 0.00006 2.17606 119 H 16 py Ryd( 2p) 0.00019 2.33412 120 H 16 pz Ryd( 2p) 0.00025 2.59249 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57286 124 N 17 S Ryd( 4S) 0.00000 3.84414 125 N 17 px Val( 2p) 1.34529 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77533 127 N 17 py Val( 2p) 1.34529 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34531 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77520 131 N 17 dxy Ryd( 3d) 0.00092 1.97737 132 N 17 dxz Ryd( 3d) 0.00075 1.77735 133 N 17 dyz Ryd( 3d) 0.00100 2.07681 134 N 17 dx2y2 Ryd( 3d) 0.00093 1.98396 135 N 17 dz2 Ryd( 3d) 0.00097 2.03420 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46945 0.01450 6.48342 H 2 0.26903 0.00000 0.72997 0.00100 0.73097 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48350 1.99947 4.46954 0.01450 6.48350 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48341 1.99947 4.46944 0.01450 6.48341 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26905 0.00000 0.72994 0.00100 0.73095 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48343 1.99947 4.46947 0.01450 6.48343 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 N 17 -0.29505 1.99950 5.28964 0.00591 7.29505 ======================================================================= * Total * 1.00000 9.99736 31.92670 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92670 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99117) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8391 -0.0087 0.1734 0.0105 -0.0212 0.0226 -0.0060 0.0043 0.0011 -0.0185 0.0112 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0218 -0.0066 -0.0033 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 0.1957 -0.0096 0.4960 -0.0223 -0.6710 -0.0103 0.0063 -0.0074 -0.0186 -0.0067 0.0061 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0038 -0.0100 0.0204 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 -0.4639 0.0143 0.7207 0.0008 0.0032 0.0222 0.0185 -0.0016 0.0029 0.0063 0.0114 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0105 -0.0202 -0.0039 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2029 -0.0086 -0.4501 -0.0191 -0.7385 -0.0314 -0.0081 -0.0133 -0.0296 0.0072 -0.0218 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1975 0.0000 0.4387 -0.0001 0.7199 -0.0001 -0.0036 -0.0059 -0.0130 0.0032 -0.0096 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 0.1632 0.0232 0.4774 -0.0027 -0.6928 0.0123 0.0020 -0.0033 -0.0179 -0.0062 0.0123 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0085 -0.0128 0.0172 6. (1.99119) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.1716 0.0230 0.4322 -0.0019 0.7200 -0.0127 0.0019 0.0037 0.0168 -0.0050 0.0142 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0087 -0.0117 -0.0178 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4322 0.0184 -0.7397 0.0189 -0.0262 0.0005 -0.0152 -0.0005 0.0011 -0.0130 -0.0110 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0152 0.0173 0.0006 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8673 -0.0368 -0.1922 -0.0082 -0.0010 0.0000 0.0148 0.0001 0.0000 0.0319 -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 0.8453 -0.0001 0.1873 0.0000 0.0010 0.0000 0.0065 0.0000 0.0000 0.0140 -0.0089 9. (1.99119) 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 0.2022 -0.0094 0.4537 -0.0230 0.6984 0.0090 0.0060 0.0080 0.0182 -0.0055 0.0079 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0040 -0.0087 -0.0210 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 0.8391 -0.0090 0.1734 0.0118 0.0231 -0.0218 -0.0058 -0.0042 -0.0011 -0.0186 0.0112 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0218 -0.0068 0.0031 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 -0.4649 0.0141 0.7185 0.0022 0.0464 -0.0222 0.0184 0.0029 -0.0047 0.0061 0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0105 -0.0203 0.0025 12. (1.98451) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.1944 -0.0083 -0.4955 -0.0211 0.7113 0.0302 -0.0086 0.0123 0.0314 0.0093 -0.0187 ( 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 0.1894 0.0000 0.4828 -0.0001 -0.6933 0.0001 -0.0038 0.0054 0.0138 0.0041 -0.0082 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8310 -0.0006 0.2100 -0.0264 0.0026 -0.0008 -0.0128 -0.0002 -0.0001 -0.0155 0.0110 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0230 -0.0013 0.0001 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2110 -0.0179 0.4155 0.0153 0.7193 -0.0119 0.0054 0.0102 0.0139 -0.0013 0.0140 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0028 -0.0142 -0.0180 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 0.2040 -0.0178 0.4605 0.0145 -0.6935 0.0131 0.0059 -0.0096 -0.0153 -0.0024 0.0125 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0026 -0.0153 0.0171 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.4704 -0.0200 0.7531 0.0320 0.0263 0.0011 0.0316 0.0011 -0.0018 0.0154 0.0202 ( 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 0.4583 -0.0001 -0.7341 0.0001 -0.0256 0.0000 0.0139 0.0005 -0.0008 0.0068 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 -0.0001 0.0000 -0.0001 0.0000 -0.0002 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 0.0000 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 0.0213 0.9237 -0.0021 -0.0931 -0.0045 -0.1971 0.1726 0.1920 -0.0265 0.1486 -0.0969 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 -0.0005 -0.0225 0.0187 0.8130 -0.0113 -0.4891 -0.0117 -0.0127 0.1658 -0.1010 -0.2466 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0100 -0.1389 0.0222 -0.3077 0.0364 -0.5049 0.0264 0.0433 0.0961 -0.0233 0.0705 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0077 0.1774 -0.0171 0.3936 -0.0281 0.6459 0.0327 0.0537 0.1189 -0.0289 0.0875 26. (0.00001) RY*( 5) C 1 s( 0.22%)p15.27( 3.29%)d99.99( 96.50%) 27. (0.00001) RY*( 6) C 1 s( 0.57%)p 6.58( 3.73%)d99.99( 95.70%) 28. (0.00002) RY*( 7) C 1 s( 2.89%)p 1.13( 3.26%)d32.51( 93.86%) 29. (0.00001) RY*( 8) C 1 s( 0.17%)p18.02( 3.09%)d99.99( 96.74%) 30. (0.00001) RY*( 9) C 1 s( 1.80%)p 3.79( 6.83%)d50.73( 91.37%) 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 -0.0437 -0.0134 -0.0066 33. (0.00005) 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 0.0076 0.0201 -0.0410 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 0.0207 -0.0406 -0.0079 41. (0.00005) 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0003 0.0000 -0.0047 -0.2053 0.0213 0.9266 0.0000 0.0007 -0.2919 -0.0019 0.0078 0.0878 -0.0758 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 0.0000 -0.0009 0.0000 -0.0009 0.0219 0.9491 -0.0013 -0.2757 -0.1507 -0.0037 -0.0078 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0427 0.5932 -0.0095 0.1311 0.0000 0.0007 0.0481 0.0001 0.0000 0.1033 -0.0657 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0330 -0.7584 0.0073 -0.1681 0.0000 -0.0008 0.0598 0.0002 0.0001 0.1279 -0.0814 48. (0.00001) RY*( 5) C 5 s( 0.67%)p12.92( 8.72%)d99.99( 90.60%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.78%)d11.85( 92.22%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 2.16%)d45.32( 97.84%) 51. (0.00002) RY*( 8) C 5 s( 3.60%)p 0.25( 0.91%)d26.56( 95.50%) 52. (0.00001) RY*( 9) C 5 s( 1.37%)p 0.45( 0.62%)d71.61( 98.01%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.36%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0172 0.0256 -0.0344 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 0.0179 0.0232 0.0358 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0308 -0.0344 -0.0011 63. (0.00006) 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 0.0004 0.0000 0.0213 0.9258 -0.0023 -0.1029 0.0042 0.1817 0.1848 -0.1843 0.0250 0.1477 -0.0909 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0190 0.0180 0.7811 0.0124 0.5387 -0.0145 0.0086 -0.1317 -0.1104 -0.2628 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0096 -0.1334 0.0244 -0.3386 -0.0350 0.4862 0.0277 -0.0398 -0.1017 -0.0301 0.0607 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0074 0.1700 -0.0189 0.4333 0.0271 -0.6221 0.0343 -0.0494 -0.1260 -0.0371 0.0753 70. (0.00001) RY*( 5) C 9 s( 0.24%)p15.87( 3.75%)d99.99( 96.02%) 71. (0.00001) RY*( 6) C 9 s( 0.48%)p 7.13( 3.42%)d99.99( 96.11%) 72. (0.00002) RY*( 7) C 9 s( 3.28%)p 0.67( 2.21%)d28.81( 94.51%) 73. (0.00001) RY*( 8) C 9 s( 0.28%)p11.74( 3.29%)d99.99( 96.43%) 74. (0.00001) RY*( 9) C 9 s( 1.36%)p 5.54( 7.54%)d66.89( 91.10%) 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 0.0080 0.0176 0.0420 77. (0.00006) 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 -0.0436 -0.0139 0.0062 81. (0.00005) 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 0.0210 -0.0409 0.0049 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0006 0.0000 0.0186 0.8048 0.0116 0.5030 0.0000 0.0003 -0.0930 -0.0062 -0.0009 0.2903 -0.0760 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0003 0.0146 -0.0006 -0.0239 0.0219 0.9487 -0.0055 0.0850 -0.3019 -0.0055 -0.0182 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 0.0071 0.0232 -0.3222 -0.0371 0.5146 -0.0013 0.0178 -0.1022 -0.0036 0.0058 -0.0502 -0.0655 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0179 0.4113 0.0286 -0.6586 0.0010 -0.0230 -0.1266 -0.0044 0.0072 -0.0620 -0.0812 92. (0.00002) RY*( 5) C 13 s( 3.39%)p 0.35( 1.20%)d28.13( 95.41%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 94. (0.00001) RY*( 7) C 13 s( 0.01%)p 1.00( 9.09%)d10.00( 90.90%) 95. (0.00001) RY*( 8) C 13 s( 0.90%)p 9.25( 8.36%)d99.99( 90.74%) 96. (0.00001) RY*( 9) C 13 s( 1.33%)p 0.54( 0.72%)d73.44( 97.94%) 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 -0.0461 -0.0024 0.0001 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0055 0.0283 0.0360 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 0.0051 0.0307 -0.0342 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 0.0005 -0.0001 0.0000 -0.0004 0.0000 0.0002 0.0000 -0.0003 -0.6178 -0.0175 -0.0421 0.6053 0.4999 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0004 0.0000 -0.0006 0.0000 0.0006 0.0309 -0.9210 0.3870 0.0063 0.0310 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 0.0001 0.0006 0.0000 -0.0005 0.0000 -0.0006 -0.0030 -0.0004 -0.0016 -0.0034 -0.0006 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.82%)d16.19( 94.18%) 0.0000 0.0000 0.0018 0.0000 0.0002 0.0014 -0.0012 -0.0150 0.0200 0.2399 -0.0251 0.3758 0.8937 0.0270 0.0249 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 0.0000 0.0000 0.0045 0.0000 -0.0185 -0.2198 0.0077 0.0921 0.0007 0.0067 0.6794 0.0228 -0.0114 0.6932 -0.0001 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0004 0.0000 0.0078 0.0914 0.0184 0.2208 0.0010 0.0123 0.3460 0.0306 -0.0159 -0.3407 0.8399 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.23%)d 0.06( 5.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0035 -0.0048 0.9707 -0.0025 -0.0928 -0.2209 -0.0070 -0.0159 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0004 0.0001 -0.0047 0.9712 0.0000 0.0016 0.0000 -0.0004 0.1208 0.0014 -0.0021 0.1892 -0.0792 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0048 0.9708 0.0000 0.0037 -0.1437 -0.0043 0.0180 0.0117 -0.1906 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8391 0.0087 -0.1734 -0.0105 0.0212 -0.0226 0.0060 -0.0043 -0.0011 0.0185 -0.0112 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0218 0.0066 0.0033 121. (0.00459) 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 -0.1957 0.0096 -0.4960 0.0223 0.6710 0.0103 -0.0063 0.0074 0.0186 0.0067 -0.0061 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0038 0.0100 -0.0204 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4639 -0.0143 -0.7207 -0.0008 -0.0032 -0.0222 -0.0185 0.0016 -0.0029 -0.0063 -0.0114 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0105 0.0202 0.0039 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2029 -0.0086 -0.4501 -0.0191 -0.7385 -0.0314 -0.0081 -0.0133 -0.0296 0.0072 -0.0218 ( 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 0.1975 0.0000 0.4387 -0.0001 0.7199 -0.0001 -0.0036 -0.0059 -0.0130 0.0032 -0.0096 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 -0.1632 -0.0232 -0.4774 0.0027 0.6928 -0.0123 -0.0020 0.0033 0.0179 0.0062 -0.0123 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0085 0.0128 -0.0172 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.1716 -0.0230 -0.4322 0.0019 -0.7200 0.0127 -0.0019 -0.0037 -0.0168 0.0050 -0.0142 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0087 0.0117 0.0178 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4322 -0.0184 0.7397 -0.0189 0.0262 -0.0005 0.0152 0.0005 -0.0011 0.0130 0.0110 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0152 -0.0173 -0.0006 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8673 -0.0368 -0.1922 -0.0082 -0.0010 0.0000 0.0148 0.0001 0.0000 0.0319 -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 0.8453 -0.0001 0.1873 0.0000 0.0010 0.0000 0.0065 0.0000 0.0000 0.0140 -0.0089 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2022 0.0094 -0.4537 0.0230 -0.6984 -0.0090 -0.0060 -0.0080 -0.0182 0.0055 -0.0079 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0040 0.0087 0.0210 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.8391 0.0090 -0.1734 -0.0118 -0.0231 0.0218 0.0058 0.0042 0.0011 0.0186 -0.0112 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0218 0.0068 -0.0031 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 0.4649 -0.0141 -0.7185 -0.0022 -0.0464 0.0222 -0.0184 -0.0029 0.0047 -0.0061 -0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0105 0.0203 -0.0025 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 -0.4552 0.0237 -0.0026 -0.1944 -0.0083 -0.4955 -0.0211 0.7113 0.0302 -0.0086 0.0123 0.0314 0.0093 -0.0187 ( 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 0.1894 0.0000 0.4828 -0.0001 -0.6933 0.0001 -0.0038 0.0054 0.0138 0.0041 -0.0082 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8310 0.0006 -0.2100 0.0264 -0.0026 0.0008 0.0128 0.0002 0.0001 0.0155 -0.0110 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0230 0.0013 -0.0001 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 -0.2110 0.0179 -0.4155 -0.0153 -0.7193 0.0119 -0.0054 -0.0102 -0.0139 0.0013 -0.0140 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0028 0.0142 0.0180 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 -0.2040 0.0178 -0.4605 -0.0145 0.6935 -0.0131 -0.0059 0.0096 0.0153 0.0024 -0.0125 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0026 0.0153 -0.0171 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.4704 -0.0200 0.7531 0.0320 0.0263 0.0011 0.0316 0.0011 -0.0018 0.0154 0.0202 ( 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 0.4583 -0.0001 -0.7341 0.0001 -0.0256 0.0000 0.0139 0.0005 -0.0008 0.0068 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 /127. BD*( 1) C 5 - N 17 2.63 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.99 1.60 0.036 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.13 1.60 0.038 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.97 1.60 0.035 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 /128. BD*( 1) C 9 - H 10 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 /133. BD*( 1) C 13 - H 15 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.24 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.24 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 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 /129. BD*( 1) C 9 - H 11 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.13 1.60 0.038 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.93 1.60 0.034 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.95 1.60 0.035 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 /124. BD*( 1) C 5 - H 6 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 /134. BD*( 1) C 13 - H 16 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 2.63 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.53 1.60 0.026 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.75 1.60 0.031 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.52 1.60 0.026 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.76 1.60 0.031 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 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 /126. BD*( 1) C 5 - H 8 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 0.61 11.08 0.073 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 0.85 11.08 0.086 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 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.57 11.08 0.071 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 0.64 11.08 0.075 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 1.99117 -0.71139 127(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 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90695 67(v),128(v),125(v),133(v) 45(v),89(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71139 131(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71139 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71138 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 88(v),66(v),22(v),120(v) 129(v),132(v),131(g),123(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71143 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98451 -0.90690 23(v),121(v),134(v),124(v) 89(v),45(v),123(g),135(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 44(v),122(v),126(v),130(v) 67(v),23(v),123(g),131(g) 127(g),22(v),66(v) 17. CR ( 1) C 1 1.99946 -10.29149 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 -10.29150 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 118(v),102(v),98(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),90(v),68(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69124 24. RY*( 3) C 1 0.00145 0.91457 25. RY*( 4) C 1 0.00027 0.83228 26. RY*( 5) C 1 0.00001 2.07903 27. RY*( 6) C 1 0.00001 1.87171 28. RY*( 7) C 1 0.00002 2.08589 29. RY*( 8) C 1 0.00001 2.08431 30. RY*( 9) C 1 0.00001 2.02454 31. RY*( 10) C 1 0.00000 3.88487 32. RY*( 1) H 2 0.00050 0.46994 33. RY*( 2) H 2 0.00005 2.16788 34. RY*( 3) H 2 0.00005 2.16231 35. RY*( 4) H 2 0.00000 2.77214 36. RY*( 1) H 3 0.00050 0.46981 37. RY*( 2) H 3 0.00006 2.16879 38. RY*( 3) H 3 0.00005 2.16135 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00005 2.16764 42. RY*( 3) H 4 0.00005 2.16255 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69095 45. RY*( 2) C 5 0.00304 0.69110 46. RY*( 3) C 5 0.00145 0.91416 47. RY*( 4) C 5 0.00027 0.83254 48. RY*( 5) C 5 0.00001 1.96569 49. RY*( 6) C 5 0.00001 1.82383 50. RY*( 7) C 5 0.00001 2.19248 51. RY*( 8) C 5 0.00002 2.02764 52. RY*( 9) C 5 0.00001 2.13561 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16013 56. RY*( 3) H 6 0.00006 2.16998 57. RY*( 4) H 6 0.00000 2.77210 58. RY*( 1) H 7 0.00050 0.46977 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15977 61. RY*( 4) H 7 0.00000 2.77221 62. RY*( 1) H 8 0.00050 0.46982 63. RY*( 2) H 8 0.00006 2.17035 64. RY*( 3) H 8 0.00005 2.15976 65. RY*( 4) H 8 0.00000 2.77218 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69121 68. RY*( 3) C 9 0.00145 0.91465 69. RY*( 4) C 9 0.00027 0.83222 70. RY*( 5) C 9 0.00001 2.07043 71. RY*( 6) C 9 0.00001 1.88052 72. RY*( 7) C 9 0.00002 2.09340 73. RY*( 8) C 9 0.00001 2.07549 74. RY*( 9) C 9 0.00001 2.02562 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.16891 78. RY*( 3) H 10 0.00005 2.16133 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16729 82. RY*( 3) H 11 0.00005 2.16287 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16741 86. RY*( 3) H 12 0.00005 2.16279 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00304 0.69090 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91439 91. RY*( 4) C 13 0.00027 0.83242 92. RY*( 5) C 13 0.00002 2.01095 93. RY*( 6) C 13 0.00001 1.93689 94. RY*( 7) C 13 0.00001 2.07957 95. RY*( 8) C 13 0.00001 1.97826 96. RY*( 9) C 13 0.00001 2.14006 97. RY*( 10) C 13 0.00000 3.88464 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17033 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77217 102. RY*( 1) H 15 0.00050 0.46981 103. RY*( 2) H 15 0.00005 2.16543 104. RY*( 3) H 15 0.00005 2.16474 105. RY*( 4) H 15 0.00000 2.77222 106. RY*( 1) H 16 0.00050 0.46980 107. RY*( 2) H 16 0.00005 2.16550 108. RY*( 3) H 16 0.00005 2.16472 109. RY*( 4) H 16 0.00000 2.77214 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57258 113. RY*( 4) N 17 0.00058 2.12387 114. RY*( 5) N 17 0.00058 2.12454 115. RY*( 6) N 17 0.00058 2.12421 116. RY*( 7) N 17 0.00022 0.79049 117. RY*( 8) N 17 0.00022 0.78966 118. RY*( 9) N 17 0.00022 0.79031 119. RY*( 10) N 17 0.00000 3.84415 120. BD*( 1) C 1 - H 2 0.00459 0.27780 121. BD*( 1) C 1 - H 3 0.00459 0.27784 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06166 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27784 126. BD*( 1) C 5 - H 8 0.00458 0.27780 127. BD*( 1) C 5 - N 17 0.01804 0.06151 128. BD*( 1) C 9 - H 10 0.00459 0.27784 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00458 0.27784 131. BD*( 1) C 9 - N 17 0.01803 0.06158 132. BD*( 1) C 13 - H 14 0.00458 0.27782 133. BD*( 1) C 13 - H 15 0.00458 0.27788 134. BD*( 1) C 13 - H 16 0.00458 0.27786 135. BD*( 1) C 13 - N 17 0.01803 0.06155 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04324 ( 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 --- -22.1432 -10.3178 -0.0009 -0.0005 -0.0004 18.6317 Low frequencies --- 176.9956 283.7824 284.7984 Diagonal vibrational polarizability: 1.3992054 1.4057449 1.4016221 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 -- 176.9907 283.7586 284.7836 Red. masses -- 1.0079 1.0332 1.0331 Frc consts -- 0.0186 0.0490 0.0494 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 -0.02 0.01 0.02 0.00 0.00 2 1 0.06 -0.25 0.13 0.03 -0.12 0.06 -0.06 0.34 -0.21 3 1 -0.27 0.11 0.01 -0.09 0.00 0.00 0.40 -0.16 -0.01 4 1 0.21 0.14 -0.14 0.09 0.03 -0.02 -0.28 -0.19 0.21 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 6 1 0.06 -0.25 -0.16 -0.09 0.40 0.26 0.00 -0.05 -0.05 7 1 -0.06 0.26 -0.14 0.09 -0.41 0.23 -0.04 0.12 -0.04 8 1 0.00 -0.01 0.30 0.00 0.02 -0.47 0.01 0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 10 1 0.27 -0.11 -0.01 0.24 -0.07 0.00 0.37 -0.17 -0.01 11 1 -0.05 0.24 0.15 -0.05 0.24 0.16 -0.05 0.29 0.20 12 1 -0.21 -0.13 -0.15 -0.20 -0.10 -0.11 -0.26 -0.17 -0.21 13 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 14 1 0.00 0.01 -0.27 0.00 0.00 -0.17 -0.02 -0.04 0.08 15 1 -0.20 -0.13 0.14 -0.11 -0.05 0.03 0.02 0.02 -0.03 16 1 0.20 0.12 0.14 0.10 0.04 0.03 -0.09 -0.04 -0.03 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 -- 289.2470 360.3068 361.9719 Red. masses -- 1.0333 2.3409 2.3467 Frc consts -- 0.0509 0.1791 0.1812 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.05 0.13 -0.10 0.16 -0.06 -0.01 2 1 -0.07 0.22 -0.09 0.05 0.15 -0.21 0.19 -0.17 -0.14 3 1 0.21 -0.11 0.00 0.12 0.27 0.02 0.22 -0.08 0.00 4 1 -0.21 -0.13 0.14 0.05 0.14 -0.20 0.26 -0.01 0.11 5 6 0.00 0.00 -0.03 0.04 -0.17 0.00 0.00 0.00 -0.17 6 1 -0.03 0.02 -0.03 0.15 -0.21 0.00 -0.15 -0.03 -0.23 7 1 0.02 -0.01 -0.03 0.14 -0.22 0.00 0.15 0.03 -0.23 8 1 0.00 0.00 -0.06 -0.13 -0.27 0.00 0.00 0.00 -0.25 9 6 0.02 0.01 0.01 0.06 0.13 0.10 -0.16 0.07 0.01 10 1 -0.13 0.09 0.00 0.13 0.27 0.00 -0.21 0.10 0.00 11 1 0.06 -0.15 -0.07 0.06 0.13 0.22 -0.19 0.19 -0.11 12 1 0.16 0.09 0.10 0.06 0.12 0.21 -0.26 0.00 0.13 13 6 0.00 0.00 0.01 -0.15 -0.09 -0.01 0.00 -0.01 0.17 14 1 0.00 0.01 -0.47 -0.11 -0.28 0.00 0.00 -0.01 0.25 15 1 -0.35 -0.24 0.25 -0.25 -0.04 -0.01 0.09 -0.13 0.23 16 1 0.34 0.22 0.26 -0.26 -0.06 -0.01 -0.09 0.12 0.23 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 -- 454.3602 456.3364 457.2381 Red. masses -- 2.3612 2.3650 2.3695 Frc consts -- 0.2872 0.2902 0.2919 IR Inten -- 0.2325 0.2450 0.2527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.13 0.07 0.13 0.11 0.11 -0.06 -0.05 2 1 -0.03 0.12 -0.23 0.08 0.11 -0.01 0.14 -0.22 -0.26 3 1 0.05 0.26 0.03 0.13 0.21 0.19 0.22 -0.06 -0.02 4 1 -0.05 0.04 -0.33 0.09 0.14 0.04 0.26 0.03 0.11 5 6 -0.09 0.10 -0.02 0.00 -0.02 -0.13 -0.17 -0.08 0.01 6 1 -0.27 0.16 -0.02 -0.20 -0.09 -0.23 -0.08 -0.10 0.02 7 1 -0.20 0.18 -0.04 0.25 0.03 -0.23 -0.13 -0.11 0.02 8 1 0.14 0.25 -0.03 -0.05 -0.04 -0.23 -0.25 -0.13 0.02 9 6 -0.03 0.00 0.16 -0.04 -0.15 0.06 0.12 -0.03 0.03 10 1 0.02 0.18 0.04 -0.09 -0.30 0.17 0.24 -0.01 -0.02 11 1 -0.04 0.06 0.23 -0.04 -0.18 -0.04 0.16 -0.20 0.25 12 1 -0.06 -0.02 0.32 -0.02 -0.13 -0.09 0.27 0.07 -0.10 13 6 0.15 -0.08 -0.02 -0.02 0.03 -0.13 0.02 0.16 0.02 14 1 0.10 0.11 -0.04 -0.02 0.03 -0.24 -0.03 0.37 0.03 15 1 0.22 -0.08 -0.05 -0.15 0.24 -0.21 0.16 0.08 0.03 16 1 0.26 -0.15 -0.03 0.10 -0.17 -0.23 0.14 0.13 0.03 17 7 -0.02 -0.15 0.02 -0.01 0.02 0.15 -0.15 0.02 -0.01 10 11 12 A A A Frequencies -- 735.9529 939.0520 939.6704 Red. masses -- 3.9957 2.6870 2.6870 Frc consts -- 1.2751 1.3961 1.3979 IR Inten -- 0.0000 22.0925 21.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 -0.22 -0.03 -0.01 -0.11 0.06 0.13 0.15 2 1 -0.06 -0.13 -0.20 -0.01 -0.12 0.01 0.07 0.10 0.25 3 1 -0.05 -0.12 -0.21 -0.06 -0.25 -0.30 -0.05 -0.09 -0.03 4 1 -0.05 -0.13 -0.20 0.06 0.04 0.24 0.00 0.08 0.20 5 6 0.25 0.06 0.00 -0.05 0.05 0.00 -0.01 -0.01 -0.06 6 1 0.24 0.06 -0.01 0.23 -0.06 -0.01 0.31 0.10 0.09 7 1 0.24 0.06 0.01 0.17 -0.08 0.02 -0.37 -0.10 0.08 8 1 0.24 0.05 0.00 -0.41 -0.16 0.01 0.03 0.01 0.12 9 6 -0.06 -0.15 0.21 -0.04 -0.04 0.14 -0.05 -0.13 0.13 10 1 -0.05 -0.13 0.20 -0.05 -0.25 0.28 0.04 0.13 -0.06 11 1 -0.06 -0.14 0.20 -0.02 -0.14 0.03 -0.06 -0.06 0.21 12 1 -0.05 -0.14 0.19 0.05 0.04 -0.20 -0.03 -0.13 0.26 13 6 -0.14 0.22 0.01 0.14 -0.16 -0.01 -0.01 0.02 -0.06 14 1 -0.14 0.20 0.01 0.17 -0.29 0.00 -0.01 0.00 0.12 15 1 -0.13 0.21 0.01 -0.02 -0.10 -0.01 0.16 -0.29 0.08 16 1 -0.13 0.21 0.00 -0.05 -0.04 0.02 -0.18 0.32 0.09 17 7 0.00 0.00 0.00 -0.01 0.24 -0.01 0.01 -0.01 -0.24 13 14 15 A A A Frequencies -- 940.6621 1075.8114 1076.4191 Red. masses -- 2.6876 1.1941 1.1939 Frc consts -- 1.4011 0.8143 0.8150 IR Inten -- 21.7967 0.0029 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.07 -0.03 0.02 0.00 -0.03 -0.06 0.04 2 1 0.00 -0.19 -0.29 0.00 -0.11 -0.10 -0.05 0.01 -0.30 3 1 0.15 0.06 0.14 0.06 -0.05 -0.03 0.14 0.28 0.33 4 1 0.16 0.17 0.22 0.07 0.08 0.13 0.06 0.00 -0.25 5 6 0.23 0.06 0.00 0.02 -0.08 0.01 0.00 0.00 -0.05 6 1 0.21 0.04 -0.02 -0.33 0.07 0.03 0.20 0.09 0.07 7 1 0.16 0.03 0.03 -0.17 0.13 -0.06 -0.25 -0.07 0.06 8 1 0.09 -0.02 0.01 0.42 0.17 -0.04 0.03 0.01 0.11 9 6 -0.05 0.03 -0.05 -0.06 0.02 0.00 0.02 0.06 0.05 10 1 0.15 0.08 -0.14 0.13 -0.03 -0.02 -0.12 -0.31 0.32 11 1 0.00 -0.22 0.31 -0.01 -0.22 0.23 0.04 -0.01 -0.27 12 1 0.15 0.17 -0.18 0.15 0.16 -0.19 -0.04 0.03 -0.28 13 6 0.02 -0.13 -0.01 0.07 0.04 -0.01 0.00 0.00 -0.04 14 1 -0.08 0.28 0.02 0.17 -0.42 0.01 0.01 -0.03 0.10 15 1 0.22 -0.19 -0.03 -0.22 0.05 0.06 0.07 -0.19 0.05 16 1 0.20 -0.15 0.03 -0.27 0.15 -0.03 -0.11 0.20 0.06 17 7 -0.24 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.3335 1182.7068 1184.2209 Red. masses -- 1.1943 1.3065 1.3049 Frc consts -- 0.8167 1.0768 1.0781 IR Inten -- 0.0008 0.0001 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.03 0.06 -0.05 0.08 -0.03 0.00 2 1 -0.01 -0.26 -0.26 0.05 -0.02 0.23 0.02 0.23 0.24 3 1 0.15 -0.08 -0.02 -0.10 -0.22 -0.29 -0.15 0.06 0.00 4 1 0.18 0.18 0.29 -0.05 0.01 0.22 -0.15 -0.17 -0.24 5 6 0.00 -0.01 -0.06 0.02 -0.08 0.00 0.00 0.00 -0.08 6 1 0.23 0.12 0.09 -0.21 0.08 0.05 0.30 0.12 0.07 7 1 -0.34 -0.08 0.07 -0.21 0.09 -0.05 -0.30 -0.12 0.07 8 1 0.09 0.03 0.14 0.35 0.12 0.00 0.00 -0.01 0.16 9 6 0.05 -0.02 0.00 0.03 0.06 0.05 -0.08 0.03 0.00 10 1 -0.11 0.06 -0.01 -0.09 -0.24 0.27 0.15 -0.06 0.00 11 1 0.00 0.20 -0.18 0.05 -0.01 -0.22 -0.02 -0.24 0.22 12 1 -0.13 -0.14 0.21 -0.05 0.03 -0.22 0.15 0.19 -0.22 13 6 0.02 0.01 0.07 -0.07 -0.04 0.00 0.00 0.00 0.08 14 1 0.04 -0.09 -0.16 -0.16 0.34 0.01 0.00 0.00 -0.16 15 1 -0.19 0.32 -0.06 0.21 -0.08 -0.05 -0.13 0.30 -0.06 16 1 0.08 -0.27 -0.10 0.21 -0.09 0.05 0.12 -0.29 -0.08 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 -- 1304.5612 1305.4457 1305.7724 Red. masses -- 2.0688 2.0670 2.0643 Frc consts -- 2.0744 2.0754 2.0738 IR Inten -- 1.0963 1.1106 1.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 -0.03 -0.02 0.08 0.10 0.00 0.01 2 1 0.06 -0.23 0.09 -0.04 0.00 -0.25 0.05 0.21 0.22 3 1 0.04 -0.23 -0.23 0.10 0.07 0.18 -0.26 0.03 -0.07 4 1 -0.03 0.08 0.29 0.10 0.07 -0.16 -0.21 -0.19 -0.13 5 6 -0.01 0.11 0.00 -0.02 0.00 0.10 0.07 0.00 0.03 6 1 0.23 -0.16 -0.12 -0.25 -0.19 -0.09 -0.14 -0.01 -0.04 7 1 0.21 -0.19 0.11 0.31 0.16 -0.08 0.00 0.07 0.00 8 1 -0.36 -0.11 0.01 -0.02 0.01 -0.28 0.01 -0.03 -0.07 9 6 -0.01 0.10 0.02 -0.02 0.02 0.08 0.10 0.01 0.03 10 1 0.05 -0.24 0.21 0.03 -0.10 0.13 -0.28 -0.02 0.15 11 1 0.06 -0.22 -0.09 0.01 -0.11 -0.13 0.06 0.20 -0.30 12 1 -0.02 0.10 -0.26 0.00 0.04 -0.22 -0.24 -0.21 0.03 13 6 0.01 0.08 0.00 -0.02 -0.01 0.11 0.10 0.02 0.03 14 1 0.07 -0.19 0.00 -0.04 0.07 -0.28 0.16 -0.27 -0.08 15 1 -0.10 -0.02 0.08 -0.01 0.32 -0.10 -0.28 0.12 0.07 16 1 -0.11 0.02 -0.07 0.13 -0.34 -0.08 -0.25 -0.03 -0.11 17 7 0.02 -0.22 0.00 0.05 0.00 -0.22 -0.22 -0.02 -0.05 22 23 24 A A A Frequencies -- 1454.0231 1455.2974 1455.9555 Red. masses -- 1.1445 1.1449 1.1451 Frc consts -- 1.4256 1.4287 1.4302 IR Inten -- 5.2038 5.5244 5.4569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 0.03 0.03 -0.02 -0.03 -0.06 2 1 -0.01 0.06 0.14 0.03 -0.13 -0.21 -0.05 0.16 0.36 3 1 0.02 0.10 0.07 -0.07 -0.20 -0.15 0.15 0.30 0.23 4 1 0.04 0.02 0.14 -0.10 -0.05 -0.20 0.18 0.09 0.36 5 6 -0.08 -0.01 0.00 0.03 0.01 0.00 0.01 0.01 0.00 6 1 0.44 -0.01 0.13 -0.17 0.00 -0.06 -0.07 -0.02 -0.04 7 1 0.43 0.00 -0.13 -0.19 -0.02 0.07 -0.06 -0.01 0.03 8 1 0.38 0.26 0.01 -0.17 -0.11 0.02 -0.07 -0.04 -0.02 9 6 -0.01 -0.03 0.05 -0.02 -0.04 0.05 0.00 0.01 -0.01 10 1 0.08 0.25 -0.16 0.14 0.29 -0.20 -0.02 -0.09 0.06 11 1 -0.04 0.16 -0.28 -0.05 0.17 -0.31 0.02 -0.06 0.07 12 1 0.12 0.07 -0.28 0.17 0.11 -0.32 -0.04 -0.02 0.07 13 6 0.01 0.00 0.00 0.03 -0.05 -0.01 0.04 -0.06 0.00 14 1 0.00 0.00 0.01 -0.06 0.30 0.03 -0.07 0.37 0.00 15 1 -0.04 0.00 0.01 -0.20 0.20 -0.08 -0.25 0.29 -0.12 16 1 -0.03 0.01 0.00 -0.19 0.22 0.11 -0.25 0.26 0.13 17 7 -0.03 -0.02 0.01 0.02 -0.02 0.03 0.01 -0.02 -0.02 25 26 27 A A A Frequencies -- 1485.9461 1486.0618 1487.3969 Red. masses -- 1.0439 1.0438 1.0436 Frc consts -- 1.3581 1.3581 1.3603 IR Inten -- 0.0197 0.0139 0.0114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.02 -0.03 0.01 2 1 0.00 0.00 0.07 -0.07 0.23 0.13 -0.06 0.32 -0.26 3 1 0.10 -0.04 0.00 0.20 -0.24 -0.09 -0.35 0.01 -0.08 4 1 0.03 0.03 -0.07 0.30 0.20 -0.23 0.17 0.08 0.16 5 6 0.01 -0.03 0.01 0.00 -0.01 -0.03 0.00 0.01 0.01 6 1 0.10 0.25 0.22 -0.21 0.24 0.09 0.03 -0.12 -0.08 7 1 -0.02 0.36 -0.22 0.23 -0.11 -0.02 -0.05 -0.07 0.06 8 1 -0.18 -0.13 -0.12 -0.04 -0.04 0.42 0.06 0.05 -0.07 9 6 -0.03 0.01 0.00 0.02 0.01 0.02 -0.01 0.02 0.01 10 1 0.34 -0.13 -0.01 -0.10 0.21 -0.08 0.22 0.04 -0.07 11 1 0.00 -0.07 -0.25 0.07 -0.25 0.04 0.06 -0.29 -0.18 12 1 0.05 0.04 0.23 -0.28 -0.17 -0.19 -0.20 -0.11 0.07 13 6 0.03 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 14 1 -0.03 0.20 0.14 -0.01 0.05 -0.02 0.01 -0.07 0.41 15 1 -0.27 -0.23 0.22 -0.02 -0.06 0.05 -0.22 0.11 -0.03 16 1 -0.10 -0.24 -0.21 -0.06 -0.05 -0.05 0.34 0.04 0.10 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 -- 1501.0391 1501.6403 1512.5939 Red. masses -- 1.0351 1.0342 1.1767 Frc consts -- 1.3740 1.3740 1.5862 IR Inten -- 0.0258 0.0532 0.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.01 0.03 0.05 2 1 -0.06 0.27 -0.01 0.02 -0.14 0.24 0.05 -0.15 -0.25 3 1 0.02 -0.20 -0.12 0.32 -0.09 0.02 -0.09 -0.22 -0.16 4 1 0.26 0.17 -0.14 -0.02 0.01 -0.21 -0.14 -0.06 -0.25 5 6 -0.01 0.02 0.01 0.00 -0.01 0.02 -0.06 -0.02 0.00 6 1 0.03 -0.29 -0.20 0.21 -0.08 0.01 0.26 0.04 0.12 7 1 -0.08 -0.22 0.16 -0.19 0.22 -0.07 0.27 0.04 -0.12 8 1 0.17 0.12 -0.09 -0.05 -0.02 -0.36 0.21 0.14 0.02 9 6 0.00 -0.02 -0.02 0.02 0.00 0.00 0.01 0.04 -0.05 10 1 -0.15 -0.13 0.11 -0.30 0.18 -0.03 -0.09 -0.22 0.14 11 1 -0.07 0.29 0.15 0.02 -0.03 0.21 0.05 -0.16 0.24 12 1 0.23 0.14 0.02 -0.13 -0.08 -0.25 -0.14 -0.08 0.24 13 6 0.02 0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.05 0.00 14 1 -0.04 0.21 0.10 0.01 -0.06 0.34 -0.05 0.27 0.00 15 1 -0.23 -0.19 0.18 -0.19 0.09 -0.01 -0.17 0.22 -0.10 16 1 -0.11 -0.19 -0.17 0.27 0.01 0.07 -0.19 0.21 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.3023 1531.7998 1531.9513 Red. masses -- 1.0583 1.0579 1.0578 Frc consts -- 1.4621 1.4625 1.4627 IR Inten -- 53.4387 53.0220 53.4938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 2 1 -0.02 0.07 0.27 0.02 -0.09 0.09 -0.08 0.38 -0.14 3 1 0.32 -0.23 -0.07 0.11 0.01 0.04 -0.21 -0.13 -0.14 4 1 0.16 0.11 -0.31 -0.05 -0.03 -0.05 0.29 0.17 0.06 5 6 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 0.01 6 1 0.07 -0.16 -0.09 -0.21 0.20 0.07 0.14 0.21 0.19 7 1 -0.10 -0.06 0.07 0.25 -0.09 -0.02 -0.02 0.33 -0.19 8 1 0.09 0.06 -0.13 -0.04 -0.04 0.36 -0.20 -0.13 -0.13 9 6 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 10 1 0.35 -0.14 -0.01 0.00 -0.21 0.12 -0.17 -0.06 0.07 11 1 0.01 -0.05 -0.29 -0.08 0.31 0.00 -0.05 0.23 0.13 12 1 0.04 0.03 0.28 0.29 0.17 0.11 0.17 0.11 -0.08 13 6 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 14 1 0.04 -0.20 -0.14 0.03 -0.14 0.38 0.02 -0.14 -0.14 15 1 0.23 0.16 -0.16 -0.20 0.18 -0.06 0.19 0.13 -0.13 16 1 0.04 0.20 0.16 0.36 0.04 0.12 0.00 0.16 0.12 17 7 -0.05 0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.05 0.01 34 35 36 A A A Frequencies -- 3087.3381 3087.9030 3087.9553 Red. masses -- 1.0303 1.0304 1.0304 Frc consts -- 5.7862 5.7885 5.7889 IR Inten -- 1.0605 1.0707 1.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 2 1 -0.13 -0.03 0.00 0.43 0.09 -0.01 0.18 0.04 0.00 3 1 0.03 0.08 -0.12 -0.10 -0.25 0.34 -0.04 -0.11 0.15 4 1 0.08 -0.12 0.00 -0.24 0.37 0.00 -0.10 0.15 0.00 5 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 -0.28 0.41 0.00 0.00 0.00 0.01 0.02 -0.03 7 1 -0.10 -0.26 -0.43 0.00 -0.01 -0.01 0.01 0.02 0.04 8 1 -0.25 0.43 0.02 0.00 0.00 0.00 0.03 -0.05 0.00 9 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.02 10 1 0.03 0.07 0.10 0.09 0.19 0.29 -0.07 -0.17 -0.26 11 1 -0.11 -0.02 0.00 -0.36 -0.07 -0.01 0.31 0.06 0.01 12 1 0.07 -0.11 -0.01 0.20 -0.31 -0.02 -0.17 0.26 0.02 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 14 1 -0.19 -0.05 0.00 -0.07 -0.02 0.00 -0.43 -0.11 0.00 15 1 0.05 0.10 0.17 0.02 0.03 0.05 0.11 0.22 0.37 16 1 0.05 0.11 -0.16 0.02 0.04 -0.06 0.10 0.24 -0.36 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 -- 3096.4286 3188.4901 3188.8973 Red. masses -- 1.0326 1.1089 1.1088 Frc consts -- 5.8330 6.6423 6.6435 IR Inten -- 0.0018 0.0030 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.03 -0.02 -0.02 0.04 -0.02 2 1 -0.28 -0.06 0.00 -0.28 -0.05 0.00 0.07 0.02 0.00 3 1 0.07 0.17 -0.23 -0.08 -0.20 0.27 -0.08 -0.19 0.27 4 1 0.15 -0.24 0.00 0.04 -0.05 0.00 0.23 -0.35 -0.01 5 6 -0.02 0.00 0.00 0.00 -0.02 0.07 0.01 -0.03 -0.02 6 1 0.05 0.15 -0.22 0.11 0.33 -0.47 0.00 -0.01 0.01 7 1 0.06 0.14 0.23 -0.09 -0.24 -0.39 0.06 0.13 0.23 8 1 0.14 -0.23 -0.01 -0.06 0.11 0.02 -0.13 0.22 0.00 9 6 0.01 0.01 -0.02 -0.03 -0.01 -0.02 -0.01 -0.03 -0.02 10 1 0.07 0.15 0.24 0.06 0.14 0.21 0.07 0.16 0.25 11 1 -0.29 -0.06 -0.01 0.30 0.06 0.00 0.12 0.02 0.00 12 1 0.16 -0.25 -0.01 0.02 -0.04 0.00 -0.10 0.15 0.01 13 6 0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 0.06 14 1 -0.29 -0.07 0.00 -0.03 -0.01 0.00 -0.21 -0.05 0.01 15 1 0.07 0.15 0.25 0.04 0.07 0.12 -0.13 -0.26 -0.44 16 1 0.07 0.16 -0.24 -0.04 -0.10 0.14 0.08 0.17 -0.25 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 -- 3189.0099 3189.8433 3189.9106 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6440 6.6542 6.6546 IR Inten -- 0.0032 0.0006 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 -0.04 0.02 -0.06 0.00 0.02 2 1 0.23 0.05 0.00 -0.03 -0.02 0.00 0.53 0.11 -0.01 3 1 0.03 0.09 -0.13 0.08 0.19 -0.26 0.05 0.15 -0.20 4 1 0.03 -0.06 0.00 -0.20 0.31 0.00 0.15 -0.25 0.00 5 6 0.01 -0.06 0.00 -0.01 0.03 -0.01 0.00 0.02 0.03 6 1 0.05 0.13 -0.20 -0.04 -0.10 0.15 0.03 0.08 -0.11 7 1 0.06 0.14 0.24 -0.01 -0.01 -0.03 -0.06 -0.14 -0.24 8 1 -0.27 0.46 0.02 0.11 -0.19 -0.01 0.07 -0.13 0.00 9 6 -0.02 0.04 0.02 -0.05 -0.01 -0.02 0.03 -0.03 -0.01 10 1 -0.08 -0.16 -0.25 0.07 0.18 0.28 0.05 0.10 0.16 11 1 0.08 0.02 0.01 0.48 0.10 0.01 -0.23 -0.05 -0.01 12 1 0.21 -0.33 -0.02 0.07 -0.13 -0.01 -0.23 0.36 0.02 13 6 0.03 0.02 -0.03 0.04 0.03 0.01 0.03 0.02 -0.02 14 1 -0.30 -0.07 0.00 -0.41 -0.10 0.00 -0.25 -0.06 -0.01 15 1 0.01 0.02 0.02 -0.07 -0.14 -0.25 0.02 0.03 0.04 16 1 -0.08 -0.19 0.28 -0.02 -0.07 0.11 -0.07 -0.16 0.25 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 -- 3194.8939 3194.9686 3195.1826 Red. masses -- 1.1087 1.1088 1.1087 Frc consts -- 6.6680 6.6687 6.6692 IR Inten -- 0.7943 0.7857 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 0.00 -0.01 0.01 -0.06 0.01 0.01 2 1 0.06 0.01 0.00 0.00 0.00 0.00 0.47 0.10 -0.01 3 1 0.10 0.25 -0.34 0.03 0.07 -0.10 0.03 0.09 -0.12 4 1 -0.21 0.32 0.01 -0.06 0.08 0.00 0.17 -0.27 0.00 5 6 0.01 -0.05 0.01 0.00 0.01 0.05 0.00 0.01 0.01 6 1 0.07 0.18 -0.27 0.06 0.17 -0.24 0.01 0.02 -0.02 7 1 0.02 0.05 0.09 -0.09 -0.21 -0.35 -0.03 -0.07 -0.12 8 1 -0.22 0.37 0.02 0.05 -0.09 0.00 0.07 -0.12 0.00 9 6 0.01 -0.03 -0.02 0.02 0.03 0.03 -0.05 0.02 0.00 10 1 0.07 0.14 0.22 -0.10 -0.22 -0.35 0.00 0.02 0.03 11 1 -0.02 -0.01 0.00 -0.24 -0.05 0.00 0.42 0.09 0.01 12 1 -0.17 0.26 0.01 0.09 -0.13 0.00 0.21 -0.33 -0.02 13 6 -0.03 -0.02 0.02 0.02 0.01 0.06 -0.04 -0.03 0.01 14 1 0.28 0.07 0.00 -0.17 -0.04 0.01 0.39 0.09 0.00 15 1 0.00 0.00 0.01 -0.13 -0.26 -0.44 0.02 0.04 0.08 16 1 0.07 0.17 -0.25 0.09 0.19 -0.28 0.07 0.16 -0.24 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 -- 390.80988 390.84618 390.89328 X 0.99986 0.00692 0.01508 Y -0.00724 0.99976 0.02088 Z -0.01493 -0.02099 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22163 0.22161 0.22158 Rotational constants (GHZ): 4.61795 4.61752 4.61697 Zero-point vibrational energy 430765.9 (Joules/Mol) 102.95551 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 254.65 408.26 409.74 416.16 518.40 (Kelvin) 520.80 653.72 656.57 657.86 1058.87 1351.08 1351.97 1353.40 1547.85 1548.73 1550.04 1701.65 1703.83 1876.97 1878.24 1878.71 2092.01 2093.85 2094.79 2137.94 2138.11 2140.03 2159.66 2160.52 2176.28 2203.20 2203.92 2204.13 4441.99 4442.80 4442.87 4455.06 4587.52 4588.11 4588.27 4589.47 4589.56 4596.73 4596.84 4597.15 Zero-point correction= 0.164070 (Hartree/Particle) Thermal correction to Energy= 0.170739 Thermal correction to Enthalpy= 0.171683 Thermal correction to Gibbs Free Energy= 0.135106 Sum of electronic and zero-point Energies= -214.017199 Sum of electronic and thermal Energies= -214.010531 Sum of electronic and thermal Enthalpies= -214.009586 Sum of electronic and thermal Free Energies= -214.046164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.140 24.877 76.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.363 18.915 12.566 Vibration 1 0.628 1.871 2.360 Vibration 2 0.682 1.704 1.511 Vibration 3 0.683 1.702 1.505 Vibration 4 0.686 1.694 1.478 Vibration 5 0.735 1.554 1.121 Vibration 6 0.736 1.551 1.114 Vibration 7 0.813 1.351 0.783 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.345 0.774 Q Log10(Q) Ln(Q) Total Bot 0.717600D-62 -62.144118 -143.092119 Total V=0 0.210237D+14 13.322709 30.676670 Vib (Bot) 0.327239D-74 -74.485135 -171.508361 Vib (Bot) 1 0.113598D+01 0.055370 0.127495 Vib (Bot) 2 0.676204D+00 -0.169923 -0.391261 Vib (Bot) 3 0.673400D+00 -0.171727 -0.395415 Vib (Bot) 4 0.661413D+00 -0.179527 -0.413377 Vib (Bot) 5 0.508603D+00 -0.293621 -0.676087 Vib (Bot) 6 0.505701D+00 -0.296106 -0.681810 Vib (Bot) 7 0.376087D+00 -0.424711 -0.977934 Vib (Bot) 8 0.373852D+00 -0.427300 -0.983894 Vib (Bot) 9 0.372839D+00 -0.428479 -0.986610 Vib (V=0) 0.958719D+01 0.981691 2.260428 Vib (V=0) 1 0.174115D+01 0.240836 0.554545 Vib (V=0) 2 0.134098D+01 0.127423 0.293402 Vib (V=0) 3 0.133873D+01 0.126693 0.291721 Vib (V=0) 4 0.132914D+01 0.123570 0.284530 Vib (V=0) 5 0.121322D+01 0.083938 0.193275 Vib (V=0) 6 0.121115D+01 0.083198 0.191570 Vib (V=0) 7 0.112565D+01 0.051404 0.118363 Vib (V=0) 8 0.112431D+01 0.050887 0.117171 Vib (V=0) 9 0.112371D+01 0.050653 0.116632 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874704D+05 4.941861 11.379056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037724 0.000051103 0.000089735 2 1 0.000002168 0.000018480 -0.000022398 3 1 0.000001158 -0.000011058 -0.000011862 4 1 -0.000041114 -0.000003684 -0.000050472 5 6 -0.000110563 -0.000010456 0.000004376 6 1 0.000016568 0.000001070 -0.000038526 7 1 0.000021525 0.000017793 -0.000012829 8 1 0.000106507 0.000007376 0.000023188 9 6 -0.000004045 0.000007523 0.000013137 10 1 -0.000022501 -0.000040263 0.000036268 11 1 0.000014283 -0.000001120 -0.000046534 12 1 -0.000007575 -0.000037391 0.000011656 13 6 -0.000026344 -0.000041008 0.000051561 14 1 0.000030028 -0.000003596 -0.000027477 15 1 -0.000000630 0.000003463 -0.000071904 16 1 -0.000007856 -0.000006950 0.000034090 17 7 -0.000009332 0.000048719 0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110563 RMS 0.000036525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141505 RMS 0.000031234 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 --- 0.00152 0.00376 0.00379 0.00388 0.04770 Eigenvalues --- 0.04772 0.04777 0.04867 0.04869 0.04870 Eigenvalues --- 0.04936 0.04940 0.05187 0.05235 0.05256 Eigenvalues --- 0.12602 0.12642 0.12654 0.13177 0.13320 Eigenvalues --- 0.14428 0.16734 0.16746 0.16776 0.18146 Eigenvalues --- 0.18165 0.18214 0.19907 0.19923 0.29031 Eigenvalues --- 0.29117 0.29137 0.33002 0.35046 0.35054 Eigenvalues --- 0.35058 0.35141 0.35147 0.35251 0.35253 Eigenvalues --- 0.35259 0.35629 0.35638 0.35641 0.35738 Angle between quadratic step and forces= 72.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186670 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R2 2.06012 -0.00001 0.00000 -0.00004 -0.00004 2.06008 R3 2.06013 -0.00002 0.00000 -0.00008 -0.00008 2.06005 R4 2.85221 0.00003 0.00000 0.00021 0.00021 2.85241 R5 2.06015 -0.00001 0.00000 -0.00002 -0.00002 2.06013 R6 2.06012 0.00000 0.00000 -0.00003 -0.00003 2.06010 R7 2.06016 -0.00002 0.00000 -0.00009 -0.00009 2.06008 R8 2.85249 -0.00003 0.00000 0.00009 0.00009 2.85258 R9 2.06009 0.00000 0.00000 0.00001 0.00001 2.06011 R10 2.06009 0.00001 0.00000 0.00003 0.00003 2.06012 R11 2.06008 0.00003 0.00000 0.00008 0.00008 2.06016 R12 2.85234 0.00006 0.00000 0.00014 0.00014 2.85248 R13 2.06009 0.00003 0.00000 0.00009 0.00009 2.06019 R14 2.06004 0.00005 0.00000 0.00015 0.00015 2.06019 R15 2.06008 0.00000 0.00000 0.00001 0.00001 2.06008 R16 2.85240 -0.00001 0.00000 -0.00016 -0.00016 2.85225 A1 1.92068 0.00000 0.00000 0.00005 0.00005 1.92074 A2 1.92045 0.00005 0.00000 0.00050 0.00050 1.92095 A3 1.90032 0.00001 0.00000 0.00007 0.00007 1.90039 A4 1.92074 0.00002 0.00000 0.00001 0.00001 1.92075 A5 1.90053 -0.00001 0.00000 -0.00015 -0.00015 1.90038 A6 1.90075 -0.00008 0.00000 -0.00050 -0.00050 1.90025 A7 1.92065 0.00000 0.00000 -0.00011 -0.00011 1.92054 A8 1.92044 0.00007 0.00000 0.00050 0.00050 1.92093 A9 1.90060 0.00000 0.00000 -0.00003 -0.00003 1.90057 A10 1.92018 0.00008 0.00000 0.00057 0.00057 1.92075 A11 1.90073 -0.00001 0.00000 -0.00013 -0.00013 1.90060 A12 1.90089 -0.00014 0.00000 -0.00082 -0.00082 1.90007 A13 1.92078 -0.00002 0.00000 -0.00012 -0.00012 1.92066 A14 1.92085 -0.00005 0.00000 -0.00046 -0.00046 1.92039 A15 1.90053 0.00003 0.00000 0.00009 0.00009 1.90062 A16 1.92054 0.00000 0.00000 0.00025 0.00025 1.92079 A17 1.90040 -0.00001 0.00000 0.00003 0.00003 1.90043 A18 1.90036 0.00004 0.00000 0.00022 0.00022 1.90058 A19 1.92053 -0.00004 0.00000 -0.00019 -0.00019 1.92034 A20 1.92048 0.00001 0.00000 -0.00010 -0.00010 1.92039 A21 1.90054 0.00003 0.00000 0.00020 0.00020 1.90075 A22 1.92073 0.00000 0.00000 -0.00002 -0.00002 1.92071 A23 1.90050 0.00008 0.00000 0.00055 0.00055 1.90104 A24 1.90069 -0.00007 0.00000 -0.00044 -0.00044 1.90026 A25 1.91068 -0.00001 0.00000 -0.00021 -0.00021 1.91047 A26 1.91041 0.00002 0.00000 0.00015 0.00015 1.91056 A27 1.91063 -0.00001 0.00000 0.00000 0.00000 1.91063 A28 1.91068 -0.00002 0.00000 -0.00022 -0.00022 1.91047 A29 1.91078 0.00001 0.00000 0.00010 0.00010 1.91088 A30 1.91061 0.00001 0.00000 0.00018 0.00018 1.91079 D1 -3.14122 0.00000 0.00000 -0.00097 -0.00097 3.14100 D2 1.04762 0.00001 0.00000 -0.00066 -0.00066 1.04696 D3 -1.04661 0.00000 0.00000 -0.00098 -0.00098 -1.04759 D4 -1.04688 0.00000 0.00000 -0.00095 -0.00095 -1.04782 D5 -3.14123 0.00002 0.00000 -0.00064 -0.00064 3.14131 D6 1.04773 0.00000 0.00000 -0.00096 -0.00096 1.04677 D7 1.04778 -0.00002 0.00000 -0.00132 -0.00132 1.04646 D8 -1.04657 0.00000 0.00000 -0.00102 -0.00102 -1.04758 D9 -3.14080 -0.00002 0.00000 -0.00133 -0.00133 3.14106 D10 1.04802 0.00000 0.00000 0.00093 0.00093 1.04895 D11 -3.14098 0.00001 0.00000 0.00085 0.00085 -3.14013 D12 -1.04649 0.00001 0.00000 0.00100 0.00100 -1.04550 D13 -3.14059 0.00000 0.00000 0.00070 0.00070 -3.13988 D14 -1.04640 0.00000 0.00000 0.00062 0.00062 -1.04578 D15 1.04809 0.00001 0.00000 0.00077 0.00077 1.04886 D16 -1.04640 0.00000 0.00000 0.00083 0.00083 -1.04557 D17 1.04778 0.00001 0.00000 0.00075 0.00075 1.04853 D18 -3.14091 0.00001 0.00000 0.00090 0.00090 -3.14002 D19 -3.14008 -0.00003 0.00000 -0.00510 -0.00510 3.13800 D20 1.04875 -0.00001 0.00000 -0.00480 -0.00480 1.04395 D21 -1.04584 -0.00002 0.00000 -0.00490 -0.00490 -1.05074 D22 -1.04558 -0.00003 0.00000 -0.00517 -0.00517 -1.05075 D23 -3.13993 -0.00002 0.00000 -0.00487 -0.00487 3.13839 D24 1.04867 -0.00002 0.00000 -0.00497 -0.00497 1.04370 D25 1.04853 -0.00001 0.00000 -0.00472 -0.00472 1.04381 D26 -1.04582 0.00000 0.00000 -0.00442 -0.00442 -1.05024 D27 -3.14041 0.00000 0.00000 -0.00452 -0.00452 3.13826 D28 1.04604 0.00001 0.00000 0.00088 0.00088 1.04692 D29 3.14059 -0.00001 0.00000 0.00069 0.00069 3.14127 D30 -1.04807 -0.00002 0.00000 0.00059 0.00059 -1.04748 D31 3.14030 0.00002 0.00000 0.00110 0.00110 3.14140 D32 -1.04834 0.00001 0.00000 0.00090 0.00090 -1.04744 D33 1.04619 0.00000 0.00000 0.00081 0.00081 1.04700 D34 -1.04829 0.00003 0.00000 0.00114 0.00114 -1.04715 D35 1.04626 0.00001 0.00000 0.00094 0.00094 1.04720 D36 3.14079 0.00000 0.00000 0.00085 0.00085 -3.14155 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:30:06 2019.