Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88678/Gau-24349.inp" -scrdir="/home/scan-user-1/run/88678/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24350. 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: ES64L-G09RevD.01 24-Apr-2013 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6614289.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- [N(CH3)4]+ MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.07603 0.88294 -0.58389 H 1.84198 1.05334 0.1729 H 1.51097 0.38372 -1.44997 H 0.63005 1.83135 -0.88404 C -0.6119 0.67966 1.20078 H -1.04706 1.62828 0.88577 H -1.38534 0.03332 1.61611 H 0.16745 0.8542 1.94281 C -1.06811 -0.24493 -1.038 H -0.61632 -0.73484 -1.90075 H -1.83915 -0.88376 -0.60692 H -1.49839 0.71185 -1.33441 C 0.60397 -1.31769 0.42108 H 1.37353 -1.12974 1.17001 H -0.18048 -1.94728 0.84138 H 1.04264 -1.80017 -0.45257 N 0.00002 -0.00002 -0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076032 0.882941 -0.583885 2 1 0 1.841976 1.053344 0.172901 3 1 0 1.510967 0.383724 -1.449970 4 1 0 0.630053 1.831345 -0.884042 5 6 0 -0.611900 0.679664 1.200780 6 1 0 -1.047059 1.628280 0.885767 7 1 0 -1.385339 0.033318 1.616114 8 1 0 0.167450 0.854199 1.942812 9 6 0 -1.068108 -0.244932 -1.038005 10 1 0 -0.616321 -0.734842 -1.900751 11 1 0 -1.839153 -0.883759 -0.606922 12 1 0 -1.498387 0.711848 -1.334407 13 6 0 0.603967 -1.317695 0.421079 14 1 0 1.373527 -1.129743 1.170006 15 1 0 -0.180476 -1.947276 0.841384 16 1 0 1.042641 -1.800170 -0.452566 17 7 0 0.000025 -0.000020 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090178 1.786524 0.000000 4 H 1.090166 1.786385 1.786586 0.000000 5 C 2.464846 2.686574 3.408903 2.686131 0.000000 6 H 2.687550 3.030718 3.680772 2.446664 1.090169 7 H 3.408842 3.679522 4.232286 3.680419 1.090171 8 H 2.685246 2.444643 3.679314 3.026536 1.090166 9 C 2.464885 3.408871 2.686363 2.686705 2.464783 10 H 2.686153 3.679791 2.445352 3.028607 3.408862 11 H 3.408821 4.232163 3.679748 3.680430 2.686675 12 H 2.687041 3.680573 3.029394 2.446704 2.685901 13 C 2.464872 2.686277 2.686689 3.408881 2.464895 14 H 2.686174 2.445308 3.028819 3.679661 2.686414 15 H 3.408861 3.679797 3.680332 4.232260 2.686281 16 H 2.686530 3.028645 2.446127 3.680258 3.408905 17 N 1.509407 2.128911 2.128981 2.128926 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 H 1.786498 1.786542 0.000000 9 C 2.685193 2.687453 3.408806 0.000000 10 H 3.678935 3.681005 4.232295 1.090163 0.000000 11 H 3.027519 2.447216 3.680774 1.090157 1.786474 12 H 2.443914 3.029646 3.679054 1.090148 1.786533 13 C 3.408899 2.685272 2.687628 2.464869 2.686952 14 H 3.680586 3.027055 2.447014 3.408780 3.680351 15 H 3.679339 2.444311 3.030257 2.686627 3.029729 16 H 4.232286 3.679158 3.680961 2.686403 2.446285 17 N 2.128935 2.128904 2.128924 1.509404 2.128996 11 12 13 14 15 11 H 0.000000 12 H 1.786426 0.000000 13 C 2.685875 3.408910 0.000000 14 H 3.679578 4.232189 1.090156 0.000000 15 H 2.445377 3.679931 1.090128 1.786415 0.000000 16 H 3.027932 3.680312 1.090171 1.786533 1.786606 17 N 2.128826 2.128986 1.509417 2.128789 2.128931 16 17 16 H 0.000000 17 N 2.128940 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 -1.076001 -0.882979 -0.583885 2 1 0 -1.841939 -1.053409 0.172901 3 1 0 -1.510953 -0.383777 -1.449970 4 1 0 -0.629988 -1.831367 -0.884042 5 6 0 0.611924 -0.679642 1.200780 6 1 0 1.047117 -1.628243 0.885767 7 1 0 1.385340 -0.033269 1.616114 8 1 0 -0.167420 -0.854205 1.942812 9 6 0 1.068099 0.244970 -1.038005 10 1 0 0.616295 0.734864 -1.900751 11 1 0 1.839122 0.883824 -0.606922 12 1 0 1.498412 -0.711795 -1.334407 13 6 0 -0.604014 1.317673 0.421079 14 1 0 -1.373567 1.129694 1.170006 15 1 0 0.180407 1.947282 0.841384 16 1 0 -1.042704 1.800133 -0.452566 17 7 0 -0.000025 0.000020 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176153 4.6175431 4.6173596 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 213.0915560003 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181269099 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58034 -0.58033 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00424 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29165 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44843 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62476 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67848 0.67853 0.67854 0.67970 Alpha virt. eigenvalues -- 0.73004 0.73117 0.73119 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77915 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27489 1.27494 1.27503 1.30283 Alpha virt. eigenvalues -- 1.30285 1.30287 1.58820 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61882 1.63900 1.63903 1.69271 1.69277 Alpha virt. eigenvalues -- 1.69281 1.82224 1.82226 1.82230 1.83660 Alpha virt. eigenvalues -- 1.86854 1.86861 1.86862 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91324 1.92365 1.92368 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10500 2.21817 2.21821 2.21822 Alpha virt. eigenvalues -- 2.40719 2.40723 2.44136 2.44141 2.44146 Alpha virt. eigenvalues -- 2.47242 2.47841 2.47842 2.47849 2.66404 Alpha virt. eigenvalues -- 2.66411 2.66414 2.71267 2.71269 2.75276 Alpha virt. eigenvalues -- 2.75279 2.75280 2.95984 3.03759 3.03762 Alpha virt. eigenvalues -- 3.03764 3.20522 3.20524 3.20530 3.23323 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32453 3.32456 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33176 4.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 -0.17404 0.74605 -0.48309 0.40715 2 2S -0.00003 -0.00883 0.03780 -0.02423 0.01986 3 2PX 0.00019 -0.00018 0.00044 -0.00037 0.00019 4 2PY 0.00016 0.00003 0.00044 -0.00024 0.00017 5 2PZ 0.00010 -0.00013 0.00031 -0.00005 0.00015 6 3S -0.00017 0.00312 -0.01313 0.00751 -0.00410 7 3PX -0.00005 0.00091 -0.00055 0.00110 0.00052 8 3PY -0.00004 -0.00101 -0.00120 0.00024 0.00025 9 3PZ -0.00003 0.00080 -0.00096 -0.00096 -0.00023 10 4XX 0.00014 0.00159 -0.00657 0.00441 -0.00375 11 4YY 0.00010 0.00143 -0.00663 0.00429 -0.00378 12 4ZZ 0.00005 0.00158 -0.00656 0.00427 -0.00379 13 4XY 0.00012 0.00000 -0.00007 0.00008 0.00003 14 4XZ 0.00008 0.00009 -0.00007 -0.00005 -0.00001 15 4YZ 0.00007 -0.00003 -0.00008 -0.00003 -0.00001 16 2 H 1S -0.00002 -0.00003 0.00008 0.00018 -0.00010 17 2S -0.00004 -0.00056 0.00226 -0.00048 0.00109 18 3PX -0.00005 -0.00004 -0.00006 0.00006 -0.00004 19 3PY -0.00003 0.00007 0.00005 0.00001 -0.00002 20 3PZ -0.00001 -0.00007 0.00014 -0.00006 0.00003 21 3 H 1S -0.00002 0.00014 0.00003 -0.00003 -0.00017 22 2S -0.00004 0.00028 0.00197 -0.00153 0.00073 23 3PX -0.00004 -0.00001 -0.00004 -0.00005 -0.00005 24 3PY -0.00002 0.00000 0.00014 -0.00003 0.00002 25 3PZ -0.00003 0.00005 -0.00007 0.00010 -0.00003 26 4 H 1S -0.00002 -0.00013 -0.00004 -0.00004 -0.00017 27 2S -0.00004 -0.00110 0.00161 -0.00158 0.00074 28 3PX -0.00003 -0.00003 0.00011 -0.00008 0.00000 29 3PY -0.00004 0.00003 -0.00011 0.00002 -0.00006 30 3PZ -0.00002 -0.00006 0.00000 0.00008 0.00000 31 5 C 1S 0.00000 0.80673 -0.25138 -0.36237 0.37511 32 2S -0.00003 0.04082 -0.01270 -0.01812 0.01823 33 2PX -0.00011 -0.00033 0.00012 0.00000 -0.00014 34 2PY 0.00012 0.00037 0.00003 -0.00015 0.00012 35 2PZ -0.00021 -0.00055 0.00024 0.00031 -0.00019 36 3S -0.00017 -0.01398 0.00427 0.00541 -0.00354 37 3PX 0.00003 0.00092 -0.00050 0.00118 0.00018 38 3PY -0.00003 -0.00105 -0.00116 0.00024 0.00021 39 3PZ 0.00005 0.00082 -0.00094 -0.00087 -0.00059 40 4XX 0.00005 -0.00711 0.00225 0.00320 -0.00351 41 4YY 0.00006 -0.00715 0.00214 0.00323 -0.00350 42 4ZZ 0.00018 -0.00715 0.00230 0.00334 -0.00346 43 4XY -0.00005 0.00007 0.00006 0.00003 0.00001 44 4XZ 0.00010 -0.00008 0.00007 -0.00007 -0.00001 45 4YZ -0.00011 0.00007 0.00003 -0.00006 -0.00003 46 6 H 1S -0.00002 -0.00005 -0.00013 -0.00003 -0.00017 47 2S -0.00004 0.00179 -0.00132 -0.00122 0.00065 48 3PX 0.00003 0.00003 0.00004 -0.00009 0.00001 49 3PY -0.00004 -0.00012 0.00005 0.00000 -0.00006 50 3PZ 0.00003 -0.00010 0.00004 0.00006 0.00002 51 7 H 1S -0.00002 0.00003 0.00014 -0.00004 -0.00017 52 2S -0.00004 0.00217 0.00005 -0.00130 0.00067 53 3PX 0.00003 0.00006 -0.00007 -0.00009 0.00002 54 3PY -0.00001 0.00016 -0.00001 -0.00002 0.00002 55 3PZ 0.00004 0.00002 0.00001 0.00005 0.00005 56 8 H 1S -0.00002 0.00006 0.00000 0.00019 -0.00010 57 2S -0.00004 0.00232 -0.00067 -0.00012 0.00099 58 3PX 0.00001 -0.00015 0.00007 0.00004 -0.00002 59 3PY -0.00002 0.00004 0.00009 0.00001 -0.00001 60 3PZ 0.00005 0.00006 0.00003 -0.00005 0.00004 61 9 C 1S 0.00000 -0.02395 0.03483 0.67529 0.72679 62 2S -0.00003 -0.00124 0.00179 0.03442 0.03604 63 2PX -0.00019 -0.00008 0.00003 -0.00047 -0.00041 64 2PY -0.00004 0.00010 0.00011 -0.00011 -0.00009 65 2PZ 0.00019 -0.00009 0.00011 0.00043 0.00041 66 3S -0.00017 0.00051 -0.00073 -0.01269 -0.00968 67 3PX 0.00005 0.00089 -0.00049 0.00126 0.00011 68 3PY 0.00001 -0.00103 -0.00116 0.00030 0.00002 69 3PZ -0.00005 0.00079 -0.00095 -0.00104 -0.00015 70 4XX 0.00014 0.00013 -0.00024 -0.00596 -0.00660 71 4YY 0.00002 0.00019 -0.00029 -0.00586 -0.00658 72 4ZZ 0.00013 0.00029 -0.00037 -0.00593 -0.00661 73 4XY 0.00003 0.00003 0.00010 -0.00003 0.00000 74 4XZ -0.00015 0.00003 0.00004 0.00010 0.00002 75 4YZ -0.00003 -0.00009 -0.00003 0.00002 0.00001 76 10 H 1S -0.00002 0.00015 -0.00004 0.00007 -0.00014 77 2S -0.00004 0.00072 -0.00012 0.00188 0.00167 78 3PX 0.00003 -0.00001 0.00002 -0.00013 -0.00005 79 3PY 0.00002 0.00002 0.00009 0.00005 0.00005 80 3PZ -0.00005 0.00003 0.00003 -0.00006 -0.00008 81 11 H 1S -0.00002 -0.00005 0.00016 0.00005 -0.00014 82 2S -0.00004 -0.00027 0.00089 0.00175 0.00170 83 3PX 0.00004 -0.00005 -0.00003 0.00005 0.00007 84 3PY 0.00002 0.00008 0.00002 0.00008 0.00006 85 3PZ -0.00003 -0.00004 0.00002 0.00012 0.00005 86 12 H 1S -0.00002 -0.00012 -0.00011 0.00006 -0.00014 87 2S -0.00004 -0.00066 -0.00048 0.00183 0.00168 88 3PX 0.00004 -0.00004 0.00006 -0.00001 0.00004 89 3PY -0.00001 0.00000 0.00000 -0.00015 -0.00010 90 3PZ -0.00004 -0.00007 0.00004 0.00001 -0.00002 91 13 C 1S 0.00000 -0.55182 -0.60431 -0.40672 0.38846 92 2S -0.00003 -0.02796 -0.03057 -0.02036 0.01891 93 2PX 0.00011 -0.00025 -0.00013 -0.00023 0.00009 94 2PY -0.00024 0.00046 0.00050 0.00024 -0.00026 95 2PZ -0.00008 0.00004 0.00022 0.00018 -0.00005 96 3S -0.00017 0.00971 0.01042 0.00618 -0.00378 97 3PX -0.00003 0.00092 -0.00049 0.00112 0.00042 98 3PY 0.00006 -0.00107 -0.00119 0.00034 -0.00020 99 3PZ 0.00002 0.00077 -0.00094 -0.00091 -0.00043 100 4XX 0.00005 0.00486 0.00530 0.00369 -0.00360 101 4YY 0.00021 0.00494 0.00543 0.00359 -0.00362 102 4ZZ 0.00003 0.00483 0.00532 0.00366 -0.00361 103 4XY -0.00010 -0.00010 0.00002 -0.00006 -0.00002 104 4XZ -0.00003 0.00002 -0.00001 -0.00009 -0.00003 105 4YZ 0.00007 -0.00004 0.00010 0.00004 0.00002 106 14 H 1S -0.00002 -0.00006 -0.00004 0.00018 -0.00010 107 2S -0.00004 -0.00167 -0.00171 -0.00025 0.00103 108 3PX -0.00003 0.00001 0.00011 0.00005 -0.00003 109 3PY 0.00004 0.00007 0.00008 0.00001 0.00001 110 3PZ 0.00002 -0.00012 -0.00001 -0.00006 0.00003 111 15 H 1S -0.00002 -0.00009 0.00011 -0.00005 -0.00017 112 2S -0.00004 -0.00183 -0.00099 -0.00143 0.00071 113 3PX -0.00001 -0.00010 -0.00011 -0.00008 0.00001 114 3PY 0.00005 0.00002 -0.00004 -0.00004 0.00004 115 3PZ 0.00002 -0.00008 -0.00002 0.00005 0.00005 116 16 H 1S -0.00002 0.00010 -0.00009 -0.00002 -0.00017 117 2S -0.00004 -0.00083 -0.00200 -0.00131 0.00067 118 3PX -0.00003 0.00002 0.00007 -0.00006 -0.00005 119 3PY 0.00005 -0.00002 0.00003 -0.00004 0.00003 120 3PZ 0.00000 0.00011 0.00011 0.00008 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16 H 1S -0.00040 -0.00527 0.00003 0.00000 0.00006 117 2S -0.00527 -0.01262 0.00003 -0.00002 0.00016 118 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00003 0.00002 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 124 2PY -0.00024 -0.00387 0.00000 0.00002 0.00000 125 2PZ -0.00005 -0.00079 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00001 0.00002 0.00000 127 3PX 0.00007 -0.00010 -0.00002 -0.00001 0.00000 128 3PY -0.00366 -0.01052 -0.00002 0.00017 0.00002 129 3PZ -0.00059 -0.00197 0.00000 0.00003 0.00000 130 4XX -0.00001 -0.00009 0.00000 0.00000 0.00000 131 4YY 0.00009 0.00030 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00011 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 0.00019 119 3PY 0.00000 0.00000 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 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 -0.00007 -0.00117 0.00000 0.00000 0.00000 124 2PY -0.00020 -0.00321 0.00000 0.00002 0.00000 125 2PZ -0.00002 -0.00039 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00003 -0.00002 127 3PX -0.00097 -0.00303 0.00000 0.00005 -0.00001 128 3PY -0.00327 -0.00898 0.00004 0.00015 -0.00003 129 3PZ 0.00005 -0.00059 0.00000 -0.00001 -0.00001 130 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 131 4YY 0.00005 0.00009 0.00000 0.00000 0.00000 132 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00005 0.00011 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00003 0.00011 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 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53115 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15963 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64201 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18056 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00126 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00009 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00007 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 0.00140 132 4ZZ -0.00011 0.00133 133 4XY 0.00000 0.00000 0.00126 134 4XZ 0.00000 0.00000 0.00000 0.00135 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69479 3 2PX 0.66073 4 2PY 0.69513 5 2PZ 0.73504 6 3S 0.60782 7 3PX 0.22787 8 3PY 0.26802 9 3PZ 0.31466 10 4XX -0.00991 11 4YY -0.00901 12 4ZZ -0.01057 13 4XY 0.01086 14 4XZ 0.01121 15 4YZ 0.00703 16 2 H 1S 0.52577 17 2S 0.28072 18 3PX 0.00516 19 3PY 0.00222 20 3PZ 0.00448 21 3 H 1S 0.52576 22 2S 0.28073 23 3PX 0.00305 24 3PY 0.00279 25 3PZ 0.00602 26 4 H 1S 0.52576 27 2S 0.28073 28 3PX 0.00238 29 3PY 0.00678 30 3PZ 0.00270 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.73198 34 2PY 0.72402 35 2PZ 0.63488 36 3S 0.60774 37 3PX 0.31100 38 3PY 0.30174 39 3PZ 0.19767 40 4XX -0.01146 41 4YY -0.00956 42 4ZZ -0.00815 43 4XY 0.00844 44 4XZ 0.01178 45 4YZ 0.00855 46 6 H 1S 0.52577 47 2S 0.28075 48 3PX 0.00322 49 3PY 0.00677 50 3PZ 0.00187 51 7 H 1S 0.52577 52 2S 0.28076 53 3PX 0.00528 54 3PY 0.00371 55 3PZ 0.00288 56 8 H 1S 0.52577 57 2S 0.28075 58 3PX 0.00460 59 3PY 0.00233 60 3PZ 0.00493 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.66226 64 2PY 0.76061 65 2PZ 0.66805 66 3S 0.60775 67 3PX 0.22964 68 3PY 0.34441 69 3PZ 0.23639 70 4XX -0.00996 71 4YY -0.00994 72 4ZZ -0.00920 73 4XY 0.00856 74 4XZ 0.01350 75 4YZ 0.00665 76 10 H 1S 0.52577 77 2S 0.28075 78 3PX 0.00240 79 3PY 0.00347 80 3PZ 0.00599 81 11 H 1S 0.52578 82 2S 0.28074 83 3PX 0.00521 84 3PY 0.00428 85 3PZ 0.00237 86 12 H 1S 0.52578 87 2S 0.28074 88 3PX 0.00303 89 3PY 0.00634 90 3PZ 0.00249 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.73287 94 2PY 0.60811 95 2PZ 0.74991 96 3S 0.60776 97 3PX 0.31205 98 3PY 0.16641 99 3PZ 0.33198 100 4XX -0.01146 101 4YY -0.00622 102 4ZZ -0.01073 103 4XY 0.01048 104 4XZ 0.00969 105 4YZ 0.00785 106 14 H 1S 0.52578 107 2S 0.28075 108 3PX 0.00525 109 3PY 0.00155 110 3PZ 0.00506 111 15 H 1S 0.52579 112 2S 0.28072 113 3PX 0.00464 114 3PY 0.00405 115 3PZ 0.00317 116 16 H 1S 0.52576 117 2S 0.28074 118 3PX 0.00324 119 3PY 0.00314 120 3PZ 0.00549 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82473 126 3S 0.88670 127 3PX 0.41426 128 3PY 0.41428 129 3PZ 0.41425 130 4XX -0.00449 131 4YY -0.00359 132 4ZZ -0.00403 133 4XY 0.01141 134 4XZ 0.01228 135 4YZ 0.01049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928830 0.390113 0.390124 0.390123 -0.045934 -0.002990 2 H 0.390113 0.499886 -0.023027 -0.023048 -0.002999 -0.000386 3 H 0.390124 -0.023027 0.499837 -0.023026 0.003862 0.000009 4 H 0.390123 -0.023048 -0.023026 0.499877 -0.002979 0.003150 5 C -0.045934 -0.002999 0.003862 -0.002979 4.928648 0.390129 6 H -0.002990 -0.000386 0.000009 0.003150 0.390129 0.499894 7 H 0.003863 0.000010 -0.000192 0.000011 0.390122 -0.023038 8 H -0.002992 0.003162 0.000012 -0.000392 0.390121 -0.023034 9 C -0.045938 0.003863 -0.002992 -0.002986 -0.045939 -0.003000 10 H -0.002994 0.000011 0.003158 -0.000389 0.003862 0.000012 11 H 0.003864 -0.000192 0.000010 0.000010 -0.002980 -0.000390 12 H -0.002984 0.000010 -0.000388 0.003150 -0.003001 0.003166 13 C -0.045939 -0.002995 -0.002989 0.003863 -0.045909 0.003862 14 H -0.002995 0.003159 -0.000389 0.000011 -0.002979 0.000010 15 H 0.003862 0.000011 0.000010 -0.000192 -0.003002 0.000011 16 H -0.002985 -0.000389 0.003153 0.000010 0.003862 -0.000192 17 N 0.240708 -0.028835 -0.028828 -0.028843 0.240655 -0.028830 7 8 9 10 11 12 1 C 0.003863 -0.002992 -0.045938 -0.002994 0.003864 -0.002984 2 H 0.000010 0.003162 0.003863 0.000011 -0.000192 0.000010 3 H -0.000192 0.000012 -0.002992 0.003158 0.000010 -0.000388 4 H 0.000011 -0.000392 -0.002986 -0.000389 0.000010 0.003150 5 C 0.390122 0.390121 -0.045939 0.003862 -0.002980 -0.003001 6 H -0.023038 -0.023034 -0.003000 0.000012 -0.000390 0.003166 7 H 0.499936 -0.023042 -0.002982 0.000009 0.003146 -0.000387 8 H -0.023042 0.499913 0.003863 -0.000192 0.000010 0.000011 9 C -0.002982 0.003863 4.928706 0.390120 0.390121 0.390130 10 H 0.000009 -0.000192 0.390120 0.499893 -0.023033 -0.023037 11 H 0.003146 0.000010 0.390121 -0.023033 0.499917 -0.023046 12 H -0.000387 0.000011 0.390130 -0.023037 -0.023046 0.499897 13 C -0.002994 -0.002985 -0.045930 -0.002986 -0.002993 0.003861 14 H -0.000391 0.003148 0.003864 0.000010 0.000011 -0.000192 15 H 0.003164 -0.000387 -0.002994 -0.000387 0.003157 0.000010 16 H 0.000011 0.000009 -0.002987 0.003152 -0.000390 0.000011 17 N -0.028847 -0.028833 0.240684 -0.028829 -0.028842 -0.028833 13 14 15 16 17 1 C -0.045939 -0.002995 0.003862 -0.002985 0.240708 2 H -0.002995 0.003159 0.000011 -0.000389 -0.028835 3 H -0.002989 -0.000389 0.000010 0.003153 -0.028828 4 H 0.003863 0.000011 -0.000192 0.000010 -0.028843 5 C -0.045909 -0.002979 -0.003002 0.003862 0.240655 6 H 0.003862 0.000010 0.000011 -0.000192 -0.028830 7 H -0.002994 -0.000391 0.003164 0.000011 -0.028847 8 H -0.002985 0.003148 -0.000387 0.000009 -0.028833 9 C -0.045930 0.003864 -0.002994 -0.002987 0.240684 10 H -0.002986 0.000010 -0.000387 0.003152 -0.028829 11 H -0.002993 0.000011 0.003157 -0.000390 -0.028842 12 H 0.003861 -0.000192 0.000010 0.000011 -0.028833 13 C 4.928659 0.390121 0.390126 0.390126 0.240684 14 H 0.390121 0.499927 -0.023042 -0.023036 -0.028844 15 H 0.390126 -0.023042 0.499882 -0.023029 -0.028830 16 H 0.390126 -0.023036 -0.023029 0.499876 -0.028841 17 N 0.240684 -0.028844 -0.028830 -0.028841 6.780366 Mulliken charges: 1 1 C -0.195736 2 H 0.181647 3 H 0.181655 4 H 0.181653 5 C -0.195539 6 H 0.181620 7 H 0.181602 8 H 0.181608 9 C -0.195604 10 H 0.181620 11 H 0.181620 12 H 0.181622 13 C -0.195583 14 H 0.181608 15 H 0.181630 16 H 0.181639 17 N -0.397061 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349218 5 C 0.349291 9 C 0.349258 13 C 0.349294 17 N -0.397061 Electronic spatial extent (au): = 447.1158 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8373 ZZ= -25.8381 XY= 0.0000 XZ= 0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0004 ZZ= -0.0005 XY= 0.0000 XZ= 0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0106 YYY= 0.4869 ZZZ= 0.1784 XYY= -0.5723 XXY= -0.1983 XXZ= -0.4708 XZZ= 0.5817 YZZ= -0.2898 YYZ= 0.2906 XYZ= -0.6162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.5851 YYYY= -174.7438 ZZZZ= -176.5963 XXXY= 3.9399 XXXZ= -1.4827 YYYX= -3.3882 YYYZ= 4.0376 ZZZX= 0.1530 ZZZY= -4.8837 XXYY= -56.1700 XXZZ= -54.3078 YYZZ= -58.1385 XXYZ= 0.8442 YYXZ= 1.3322 ZZXY= -0.5514 N-N= 2.130915560003D+02 E-N=-9.116438544442D+02 KE= 2.120122453971D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648799 21.960530 2 O -10.414342 15.884874 3 O -10.414341 15.884871 4 O -10.414335 15.884544 5 O -10.414319 15.881287 6 O -1.196460 1.779477 7 O -0.925569 1.425098 8 O -0.925563 1.425122 9 O -0.925549 1.425132 10 O -0.807463 1.477465 11 O -0.698969 1.209847 12 O -0.698966 1.209827 13 O -0.698958 1.209868 14 O -0.622472 1.005203 15 O -0.622462 1.005218 16 O -0.580356 1.123507 17 O -0.580344 1.123512 18 O -0.580335 1.123526 19 O -0.579347 1.322384 20 O -0.579346 1.322415 21 O -0.579338 1.322415 22 V -0.133014 1.097671 23 V -0.068619 1.894047 24 V -0.066628 1.237146 25 V -0.066626 1.237208 26 V -0.066618 1.237310 27 V -0.026312 1.422482 28 V -0.026308 1.422602 29 V -0.026300 1.422534 30 V -0.011620 0.925676 31 V -0.011613 0.925642 32 V -0.004257 1.250871 33 V -0.004252 1.250863 34 V -0.004236 1.250858 35 V 0.038866 1.082414 36 V 0.038868 1.082426 37 V 0.038876 1.082426 38 V 0.291639 1.860636 39 V 0.291652 1.860685 40 V 0.291660 1.860699 41 V 0.296803 1.612223 42 V 0.296815 1.612226 43 V 0.371322 2.562105 44 V 0.448431 1.799426 45 V 0.448445 1.799358 46 V 0.448451 1.799484 47 V 0.548229 2.690296 48 V 0.548241 2.690333 49 V 0.548250 2.690260 50 V 0.624764 2.184114 51 V 0.624822 2.184995 52 V 0.624826 2.184857 53 V 0.678475 2.041406 54 V 0.678525 2.039498 55 V 0.678543 2.039007 56 V 0.679695 2.462412 57 V 0.730037 2.008310 58 V 0.731166 2.542601 59 V 0.731195 2.542664 60 V 0.731204 2.542681 61 V 0.738259 2.409647 62 V 0.738262 2.409626 63 V 0.779148 2.515103 64 V 0.779166 2.515062 65 V 0.779173 2.515013 66 V 1.035896 2.366860 67 V 1.035903 2.366883 68 V 1.274888 2.475835 69 V 1.274944 2.475878 70 V 1.275029 2.475943 71 V 1.302832 2.559922 72 V 1.302849 2.559937 73 V 1.302871 2.559969 74 V 1.588197 3.270579 75 V 1.618797 3.118053 76 V 1.618809 3.118326 77 V 1.618819 3.118224 78 V 1.639002 2.948501 79 V 1.639031 2.948517 80 V 1.692711 3.372834 81 V 1.692765 3.372668 82 V 1.692813 3.372689 83 V 1.822245 2.892579 84 V 1.822259 2.892479 85 V 1.822304 2.892382 86 V 1.836604 2.834270 87 V 1.868542 3.234732 88 V 1.868605 3.234805 89 V 1.868622 3.234864 90 V 1.905980 3.698731 91 V 1.913202 3.202578 92 V 1.913212 3.202457 93 V 1.913238 3.202728 94 V 1.923645 3.138780 95 V 1.923679 3.138814 96 V 2.104965 3.465570 97 V 2.104973 3.465589 98 V 2.104997 3.465605 99 V 2.218168 3.347282 100 V 2.218207 3.347341 101 V 2.218225 3.347370 102 V 2.407192 3.679660 103 V 2.407234 3.679696 104 V 2.441362 3.628132 105 V 2.441409 3.627917 106 V 2.441464 3.627917 107 V 2.472417 3.568746 108 V 2.478406 3.769235 109 V 2.478424 3.769196 110 V 2.478491 3.768940 111 V 2.664044 3.788406 112 V 2.664111 3.788485 113 V 2.664138 3.788521 114 V 2.712671 4.020627 115 V 2.712686 4.020643 116 V 2.752759 4.201814 117 V 2.752795 4.201877 118 V 2.752800 4.201856 119 V 2.959845 4.909522 120 V 3.037588 4.951390 121 V 3.037616 4.951372 122 V 3.037639 4.951420 123 V 3.205219 5.056632 124 V 3.205242 5.056645 125 V 3.205299 5.056701 126 V 3.233226 5.099048 127 V 3.233286 5.099095 128 V 3.233314 5.099161 129 V 3.324535 5.147173 130 V 3.324564 5.147212 131 V 3.963257 10.541365 132 V 4.311310 10.095348 133 V 4.331745 10.115389 134 V 4.331756 10.115382 135 V 4.331792 10.115404 Total kinetic energy from orbitals= 2.120122453971D+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]+ MOs Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11516 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13160 5 C 1 px Val( 2p) 1.02912 -0.28146 6 C 1 px Ryd( 3p) 0.00317 0.46019 7 C 1 py Val( 2p) 1.11359 -0.28801 8 C 1 py Ryd( 3p) 0.00314 0.48131 9 C 1 pz Val( 2p) 1.21163 -0.29562 10 C 1 pz Ryd( 3p) 0.00310 0.50575 11 C 1 dxy Ryd( 3d) 0.00108 2.11900 12 C 1 dxz Ryd( 3d) 0.00105 2.26766 13 C 1 dyz Ryd( 3d) 0.00070 2.09761 14 C 1 dx2y2 Ryd( 3d) 0.00044 2.00782 15 C 1 dz2 Ryd( 3d) 0.00049 2.01164 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47460 18 H 2 px Ryd( 2p) 0.00026 2.47693 19 H 2 py Ryd( 2p) 0.00007 2.16347 20 H 2 pz Ryd( 2p) 0.00017 2.46227 21 H 3 S Val( 1S) 0.72992 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00013 2.24753 24 H 3 py Ryd( 2p) 0.00009 2.26851 25 H 3 pz Ryd( 2p) 0.00028 2.58646 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47451 28 H 4 px Ryd( 2p) 0.00007 2.22657 29 H 4 py Ryd( 2p) 0.00034 2.66291 30 H 4 pz Ryd( 2p) 0.00009 2.21306 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10847 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.20408 -0.29502 36 C 5 px Ryd( 3p) 0.00310 0.50393 37 C 5 py Val( 2p) 1.18455 -0.29351 38 C 5 py Ryd( 3p) 0.00311 0.49903 39 C 5 pz Val( 2p) 0.96563 -0.27653 40 C 5 pz Ryd( 3p) 0.00319 0.44437 41 C 5 dxy Ryd( 3d) 0.00083 2.20830 42 C 5 dxz Ryd( 3d) 0.00110 2.24886 43 C 5 dyz Ryd( 3d) 0.00084 2.04814 44 C 5 dx2y2 Ryd( 3d) 0.00044 2.02425 45 C 5 dz2 Ryd( 3d) 0.00055 1.97413 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00012 2.26932 49 H 6 py Ryd( 2p) 0.00032 2.66877 50 H 6 pz Ryd( 2p) 0.00005 2.16447 51 H 7 S Val( 1S) 0.72995 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00024 2.50054 54 H 7 py Ryd( 2p) 0.00013 2.37253 55 H 7 pz Ryd( 2p) 0.00013 2.22947 56 H 8 S Val( 1S) 0.72994 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00018 2.47919 59 H 8 py Ryd( 2p) 0.00007 2.17450 60 H 8 pz Ryd( 2p) 0.00025 2.44887 61 C 9 S Cor( 1S) 1.99947 -10.29164 62 C 9 S Val( 2S) 1.11515 -0.47636 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.03286 -0.28174 66 C 9 px Ryd( 3p) 0.00316 0.46113 67 C 9 py Val( 2p) 1.27435 -0.30047 68 C 9 py Ryd( 3p) 0.00308 0.52146 69 C 9 pz Val( 2p) 1.04710 -0.28284 70 C 9 pz Ryd( 3p) 0.00316 0.46472 71 C 9 dxy Ryd( 3d) 0.00079 2.21335 72 C 9 dxz Ryd( 3d) 0.00135 2.17415 73 C 9 dyz Ryd( 3d) 0.00063 2.11738 74 C 9 dx2y2 Ryd( 3d) 0.00054 1.99123 75 C 9 dz2 Ryd( 3d) 0.00046 2.00768 76 H 10 S Val( 1S) 0.72993 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00008 2.22993 79 H 10 py Ryd( 2p) 0.00013 2.30400 80 H 10 pz Ryd( 2p) 0.00030 2.56867 81 H 11 S Val( 1S) 0.72994 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00026 2.48170 84 H 11 py Ryd( 2p) 0.00017 2.39782 85 H 11 pz Ryd( 2p) 0.00007 2.22308 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 2.24574 89 H 12 py Ryd( 2p) 0.00027 2.66691 90 H 12 pz Ryd( 2p) 0.00010 2.19001 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13162 95 C 13 px Val( 2p) 1.20625 -0.29520 96 C 13 px Ryd( 3p) 0.00310 0.50441 97 C 13 py Val( 2p) 0.89990 -0.27142 98 C 13 py Ryd( 3p) 0.00321 0.42793 99 C 13 pz Val( 2p) 1.24813 -0.29844 100 C 13 pz Ryd( 3p) 0.00308 0.51491 101 C 13 dxy Ryd( 3d) 0.00098 2.14397 102 C 13 dxz Ryd( 3d) 0.00094 2.31366 103 C 13 dyz Ryd( 3d) 0.00071 2.08328 104 C 13 dx2y2 Ryd( 3d) 0.00060 1.96181 105 C 13 dz2 Ryd( 3d) 0.00054 2.00108 106 H 14 S Val( 1S) 0.72994 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00024 2.49742 109 H 14 py Ryd( 2p) 0.00005 2.12268 110 H 14 pz Ryd( 2p) 0.00022 2.48250 111 H 15 S Val( 1S) 0.72995 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00018 2.48408 114 H 15 py Ryd( 2p) 0.00021 2.35203 115 H 15 pz Ryd( 2p) 0.00011 2.26659 116 H 16 S Val( 1S) 0.72993 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47454 118 H 16 px Ryd( 2p) 0.00012 2.27117 119 H 16 py Ryd( 2p) 0.00015 2.25624 120 H 16 pz Ryd( 2p) 0.00023 2.57509 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25377 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57283 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34529 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00098 2.04305 132 N 17 dxz Ryd( 3d) 0.00105 2.12679 133 N 17 dyz Ryd( 3d) 0.00090 1.95512 134 N 17 dx2y2 Ryd( 3d) 0.00082 1.86137 135 N 17 dz2 Ryd( 3d) 0.00082 1.86339 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48347 1.99947 4.46950 0.01450 6.48347 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48340 1.99947 4.46943 0.01450 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26905 0.00000 0.72995 0.00100 0.73095 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48343 1.99947 4.46946 0.01450 6.48343 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01450 6.48340 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 H 15 0.26905 0.00000 0.72995 0.00100 0.73095 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29505 1.99950 5.28965 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 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5937 -0.0086 -0.1246 -0.0134 0.6055 -0.0211 0.0019 -0.0194 -0.0030 0.0078 0.0086 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0180 0.0058 -0.0132 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 -0.3317 -0.0132 0.4052 -0.0228 -0.6785 0.0017 -0.0074 0.0097 -0.0167 -0.0037 0.0092 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0115 -0.0074 0.0186 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 -0.3654 0.0255 0.7402 0.0025 0.2308 0.0063 0.0169 0.0050 -0.0075 0.0085 0.0092 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0058 -0.0210 -0.0075 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6332 -0.0269 -0.5197 -0.0221 -0.3436 -0.0146 -0.0293 -0.0194 -0.0159 -0.0058 0.0112 ( 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 0.6172 -0.0001 0.5065 -0.0001 0.3349 0.0000 -0.0129 -0.0085 -0.0070 -0.0026 0.0049 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 0.3373 0.0049 -0.7427 0.0011 -0.2631 0.0259 -0.0119 -0.0059 0.0133 -0.0114 -0.0064 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0102 0.0205 0.0029 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6049 0.0001 0.5192 -0.0212 0.3148 0.0157 0.0180 0.0077 0.0082 0.0005 -0.0085 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0168 -0.0108 -0.0114 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6237 0.0219 -0.1302 -0.0097 0.5733 0.0111 0.0036 -0.0191 -0.0023 0.0119 0.0010 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0136 0.0053 -0.0178 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3602 -0.0153 0.4000 0.0170 -0.7067 -0.0300 -0.0128 0.0227 -0.0252 -0.0014 0.0182 ( 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 0.3510 -0.0001 -0.3899 0.0001 0.6888 -0.0001 -0.0056 0.0100 -0.0111 -0.0006 0.0080 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3698 -0.0255 -0.3848 0.0025 0.6706 0.0065 0.0090 -0.0152 0.0127 -0.0010 -0.0069 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0103 -0.0198 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5978 0.0083 0.5027 -0.0046 0.3531 -0.0246 0.0147 0.0129 0.0113 0.0012 -0.0033 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0180 -0.0132 -0.0056 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 0.3281 0.0131 -0.7599 0.0178 -0.2226 -0.0145 -0.0119 -0.0021 0.0073 -0.0150 -0.0101 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0114 0.0181 0.0086 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6287 -0.0267 -0.1442 -0.0061 0.6108 0.0259 0.0081 -0.0342 -0.0078 0.0167 0.0085 ( 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 0.6127 -0.0001 0.1405 0.0000 -0.5955 0.0001 0.0035 -0.0150 -0.0034 0.0073 0.0037 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 0.6020 0.0000 0.1639 -0.0262 -0.5877 0.0029 -0.0079 0.0180 0.0077 -0.0078 -0.0044 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0167 -0.0001 0.0158 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 0.6277 -0.0218 0.4830 0.0148 0.3276 0.0017 0.0156 0.0114 0.0068 0.0078 -0.0066 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0137 -0.0159 -0.0094 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3401 0.0047 -0.3666 -0.0169 0.6961 -0.0198 0.0048 -0.0125 0.0122 -0.0005 -0.0140 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0103 0.0131 -0.0160 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.3555 0.0151 -0.7755 -0.0329 -0.2479 -0.0105 -0.0246 -0.0079 0.0171 -0.0212 -0.0156 ( 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 -0.3465 0.0001 0.7558 -0.0001 0.2415 0.0000 -0.0108 -0.0034 0.0075 -0.0093 -0.0068 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 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 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0001 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 -0.0140 -0.6056 0.0168 0.7307 0.0002 0.0109 0.0065 -0.0758 0.1397 -0.2656 -0.0543 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0063 -0.2763 -0.0056 -0.2421 0.0202 0.8751 -0.1245 0.2211 0.0879 -0.0515 0.1550 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0312 -0.4330 0.0256 -0.3553 0.0169 -0.2351 0.0951 0.0627 0.0514 0.0191 -0.0363 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0241 0.5538 -0.0198 0.4544 -0.0131 0.3005 0.1176 0.0778 0.0638 0.0234 -0.0450 26. (0.00002) RY*( 5) C 1 s( 2.96%)p 0.62( 1.83%)d32.21( 95.22%) 27. (0.00001) RY*( 6) C 1 s( 1.29%)p 4.41( 5.70%)d72.01( 93.01%) 28. (0.00001) RY*( 7) C 1 s( 0.85%)p 3.49( 2.97%)d99.99( 96.18%) 29. (0.00001) RY*( 8) C 1 s( 0.12%)p60.36( 7.14%)d99.99( 92.74%) 30. (0.00001) RY*( 9) C 1 s( 0.42%)p 6.06( 2.55%)d99.99( 97.03%) 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 -0.0360 -0.0117 0.0265 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0230 0.0148 -0.0372 37. (0.00005) 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 0.0114 -0.0423 -0.0149 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0163 -0.7063 -0.0146 -0.6340 0.0000 0.0013 0.0418 0.2250 0.1569 0.1457 -0.0228 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0116 -0.5037 0.0130 0.5623 0.0132 0.5752 -0.1819 0.0677 -0.0125 -0.0756 -0.2351 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0177 0.2465 0.0197 -0.2736 -0.0348 0.4830 -0.0416 0.0734 -0.0817 -0.0044 0.0591 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0137 -0.3150 -0.0152 0.3498 0.0269 -0.6181 -0.0515 0.0910 -0.1012 -0.0055 0.0731 48. (0.00001) RY*( 5) C 5 s( 0.55%)p 6.78( 3.76%)d99.99( 95.69%) 49. (0.00001) RY*( 6) C 5 s( 1.66%)p 3.51( 5.84%)d55.64( 92.50%) 50. (0.00001) RY*( 7) C 5 s( 2.19%)p 1.19( 2.60%)d43.50( 95.21%) 51. (0.00001) RY*( 8) C 5 s( 0.01%)p 1.00( 2.59%)d37.56( 97.40%) 52. (0.00001) RY*( 9) C 5 s( 1.23%)p 4.39( 5.40%)d75.94( 93.37%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0205 -0.0410 -0.0057 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0337 0.0217 0.0230 59. (0.00005) 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 -0.0272 -0.0107 0.0358 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0004 0.0000 -0.0025 -0.1049 0.0216 0.9365 0.0026 0.1126 -0.2306 -0.0918 0.1924 0.0124 0.0027 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0153 0.6623 -0.0002 -0.0076 0.0157 0.6797 -0.0882 0.0039 -0.0994 -0.1262 0.2553 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0310 0.4298 -0.0071 0.0981 0.0301 -0.4178 0.0262 -0.1108 -0.0255 0.0540 0.0276 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0239 -0.5498 0.0055 -0.1261 -0.0232 0.5342 0.0325 -0.1372 -0.0315 0.0669 0.0342 70. (0.00001) RY*( 5) C 9 s( 0.22%)p29.65( 6.39%)d99.99( 93.39%) 71. (0.00002) RY*( 6) C 9 s( 4.08%)p 0.26( 1.06%)d23.27( 94.87%) 72. (0.00001) RY*( 7) C 9 s( 0.21%)p22.40( 4.67%)d99.99( 95.12%) 73. (0.00001) RY*( 8) C 9 s( 0.90%)p 1.93( 1.75%)d99.99( 97.35%) 74. (0.00001) RY*( 9) C 9 s( 0.24%)p26.68( 6.32%)d99.99( 93.44%) 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 -0.0118 0.0206 -0.0396 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( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0362 0.0264 0.0111 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0229 -0.0362 -0.0173 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0200 0.8667 0.0089 0.3847 0.0009 0.0397 -0.1995 -0.1285 -0.0862 0.1839 0.0348 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0017 0.0726 -0.0059 -0.2576 0.0210 0.9105 -0.0915 0.1621 -0.2268 -0.0766 -0.0829 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 0.0175 -0.2431 -0.0382 0.5303 -0.0122 0.1693 -0.0794 -0.0254 0.0556 -0.0687 -0.0504 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0135 0.3109 0.0295 -0.6782 0.0094 -0.2168 -0.0986 -0.0316 0.0686 -0.0850 -0.0624 92. (0.00001) RY*( 5) C 13 s( 2.01%)p 2.55( 5.13%)d46.12( 92.86%) 93. (0.00001) RY*( 6) C 13 s( 0.18%)p24.82( 4.58%)d99.99( 95.24%) 94. (0.00001) RY*( 7) C 13 s( 1.00%)p 5.84( 5.82%)d93.55( 93.19%) 95. (0.00001) RY*( 8) C 13 s( 1.66%)p 2.34( 3.87%)d57.03( 94.47%) 96. (0.00001) RY*( 9) C 13 s( 0.79%)p 1.01( 0.80%)d99.99( 98.41%) 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 -0.0335 0.0000 0.0318 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 0.0274 0.0319 0.0190 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0207 0.0262 -0.0320 107. (0.00006) 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 0.0021 0.0000 0.0000 -0.0005 0.0000 -0.0006 0.0000 0.0000 0.4757 -0.1839 -0.3652 -0.7788 0.0013 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0624 0.0148 -0.5490 0.2145 -0.8053 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0001 0.0001 0.0009 0.0000 0.0001 0.0006 0.0017 0.0002 0.0026 0.0014 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0014 0.0000 0.0169 0.2028 -0.0080 -0.0951 0.0070 0.0845 0.1459 -0.0537 0.7289 -0.2409 -0.5734 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0020 0.0000 -0.0004 -0.0026 -0.0136 -0.1620 -0.0147 -0.1756 -0.8339 -0.0005 -0.0321 -0.4941 -0.0453 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.72%)d16.47( 94.28%) 0.0000 0.0000 0.0013 0.0000 -0.0106 -0.1260 -0.0123 -0.1481 0.0116 0.1380 -0.0953 -0.9527 0.0172 0.1589 0.0205 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0080 0.0000 0.0008 -0.0048 0.9710 -0.1504 0.1389 -0.0729 -0.0905 0.0397 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0001 -0.0037 0.0000 -0.0082 -0.0431 -0.1130 -0.1499 0.0702 0.1222 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0039 0.0048 -0.9710 0.0000 0.0008 0.1391 0.1513 -0.0681 0.0820 0.0599 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( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5937 0.0086 0.1246 0.0134 -0.6055 0.0211 -0.0019 0.0194 0.0030 -0.0078 -0.0086 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0180 -0.0058 0.0132 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 0.3317 0.0132 -0.4052 0.0228 0.6785 -0.0017 0.0074 -0.0097 0.0167 0.0037 -0.0092 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0115 0.0074 -0.0186 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3654 -0.0255 -0.7402 -0.0025 -0.2308 -0.0063 -0.0169 -0.0050 0.0075 -0.0085 -0.0092 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0058 0.0210 0.0075 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6332 -0.0269 -0.5197 -0.0221 -0.3436 -0.0146 -0.0293 -0.0194 -0.0159 -0.0058 0.0112 ( 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 0.6172 -0.0001 0.5065 -0.0001 0.3349 0.0000 -0.0129 -0.0085 -0.0070 -0.0026 0.0049 124. (0.00459) 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 -0.3373 -0.0049 0.7427 -0.0011 0.2631 -0.0259 0.0119 0.0059 -0.0133 0.0114 0.0064 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0102 -0.0205 -0.0029 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6049 -0.0001 -0.5192 0.0212 -0.3148 -0.0157 -0.0180 -0.0077 -0.0082 -0.0005 0.0085 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0168 0.0108 0.0114 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6237 -0.0219 0.1302 0.0097 -0.5733 -0.0111 -0.0036 0.0191 0.0023 -0.0119 -0.0010 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0136 -0.0053 0.0178 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3602 -0.0153 0.4000 0.0170 -0.7067 -0.0300 -0.0128 0.0227 -0.0252 -0.0014 0.0182 ( 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 0.3510 -0.0001 -0.3899 0.0001 0.6888 -0.0001 -0.0056 0.0100 -0.0111 -0.0006 0.0080 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 -0.3698 0.0255 0.3848 -0.0025 -0.6706 -0.0065 -0.0090 0.0152 -0.0127 0.0010 0.0069 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0103 0.0198 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5978 -0.0083 -0.5027 0.0046 -0.3531 0.0246 -0.0147 -0.0129 -0.0113 -0.0012 0.0033 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0180 0.0132 0.0056 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3281 -0.0131 0.7599 -0.0178 0.2226 0.0145 0.0119 0.0021 -0.0073 0.0150 0.0101 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0114 -0.0181 -0.0086 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6287 -0.0267 -0.1442 -0.0061 0.6108 0.0259 0.0081 -0.0342 -0.0078 0.0167 0.0085 ( 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 0.6127 -0.0001 0.1405 0.0000 -0.5955 0.0001 0.0035 -0.0150 -0.0034 0.0073 0.0037 132. (0.00459) 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 -0.6020 0.0000 -0.1639 0.0262 0.5877 -0.0029 0.0079 -0.0180 -0.0077 0.0078 0.0044 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0167 0.0001 -0.0158 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6277 0.0218 -0.4830 -0.0148 -0.3276 -0.0017 -0.0156 -0.0114 -0.0068 -0.0078 0.0066 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0137 0.0159 0.0094 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 -0.3401 -0.0047 0.3666 0.0169 -0.6961 0.0198 -0.0048 0.0125 -0.0122 0.0005 0.0140 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0103 -0.0131 0.0160 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.3555 0.0151 -0.7755 -0.0329 -0.2479 -0.0105 -0.0246 -0.0079 0.0171 -0.0212 -0.0156 ( 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 -0.3465 0.0001 0.7558 -0.0001 0.2415 0.0000 -0.0108 -0.0034 0.0075 -0.0093 -0.0068 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.22 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.85 1.60 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.18 1.60 0.039 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.51 1.60 0.026 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.77 1.60 0.031 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.06 1.60 0.037 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.21 1.60 0.039 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.12 1.60 0.038 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.58 1.60 0.027 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.70 1.60 0.030 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.67 1.60 0.029 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.61 1.60 0.028 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 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 /131. BD*( 1) C 9 - 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 1.25 1.60 0.040 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.16 1.60 0.039 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.27 1.60 0.040 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 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 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 /116. RY*( 7) N 17 0.57 11.08 0.071 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.67 11.08 0.077 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 44(v),88(v),125(v),133(v) 129(v),67(v),131(g),127(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 89(v),128(v),121(v),134(v) 67(v),23(v),131(g),135(g) 123(g),22(v) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71139 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 23(v),126(v),120(v),132(v) 45(v),88(v),127(g),135(g) 123(g),89(v),44(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71143 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 66(v),22(v),45(v),130(v) 122(v),124(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29149 76(v),84(v),80(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),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69108 23. RY*( 2) C 1 0.00304 0.69100 24. RY*( 3) C 1 0.00145 0.91441 25. RY*( 4) C 1 0.00027 0.83241 26. RY*( 5) C 1 0.00002 2.07998 27. RY*( 6) C 1 0.00001 2.14117 28. RY*( 7) C 1 0.00001 2.04605 29. RY*( 8) C 1 0.00001 1.90093 30. RY*( 9) C 1 0.00001 1.97733 31. RY*( 10) C 1 0.00000 3.88471 32. RY*( 1) H 2 0.00050 0.46988 33. RY*( 2) H 2 0.00006 2.16907 34. RY*( 3) H 2 0.00005 2.16118 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00005 2.16821 38. RY*( 3) H 3 0.00005 2.16188 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46980 41. RY*( 2) H 4 0.00005 2.16014 42. RY*( 3) H 4 0.00006 2.16994 43. RY*( 4) H 4 0.00000 2.77214 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91454 47. RY*( 4) C 5 0.00027 0.83218 48. RY*( 5) C 5 0.00001 2.12170 49. RY*( 6) C 5 0.00001 2.12612 50. RY*( 7) C 5 0.00001 2.00510 51. RY*( 8) C 5 0.00001 1.98970 52. RY*( 9) C 5 0.00001 1.90286 53. RY*( 10) C 5 0.00000 3.88492 54. RY*( 1) H 6 0.00050 0.46987 55. RY*( 2) H 6 0.00006 2.16998 56. RY*( 3) H 6 0.00005 2.16017 57. RY*( 4) H 6 0.00000 2.77211 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16535 60. RY*( 3) H 7 0.00005 2.16478 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00005 2.16125 64. RY*( 3) H 8 0.00006 2.16885 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69106 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83232 70. RY*( 5) C 9 0.00001 2.08594 71. RY*( 6) C 9 0.00002 2.13568 72. RY*( 7) C 9 0.00001 2.03914 73. RY*( 8) C 9 0.00001 1.97041 74. RY*( 9) C 9 0.00001 1.91440 75. RY*( 10) C 9 0.00000 3.88478 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00005 2.16021 78. RY*( 3) H 10 0.00006 2.16994 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.16923 82. RY*( 3) H 11 0.00005 2.16090 83. RY*( 4) H 11 0.00000 2.77216 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16375 86. RY*( 3) H 12 0.00005 2.16643 87. RY*( 4) H 12 0.00000 2.77217 88. RY*( 1) C 13 0.00304 0.69098 89. RY*( 2) C 13 0.00304 0.69110 90. RY*( 3) C 13 0.00145 0.91449 91. RY*( 4) C 13 0.00027 0.83227 92. RY*( 5) C 13 0.00001 2.04746 93. RY*( 6) C 13 0.00001 2.19947 94. RY*( 7) C 13 0.00001 1.98365 95. RY*( 8) C 13 0.00001 1.91801 96. RY*( 9) C 13 0.00001 1.99694 97. RY*( 10) C 13 0.00000 3.88480 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17033 100. RY*( 3) H 14 0.00005 2.15979 101. RY*( 4) H 14 0.00000 2.77216 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17034 104. RY*( 3) H 15 0.00005 2.15990 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46982 107. RY*( 2) H 16 0.00006 2.16984 108. RY*( 3) H 16 0.00005 2.16027 109. RY*( 4) H 16 0.00000 2.77207 110. RY*( 1) N 17 0.00070 1.71281 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57253 113. RY*( 4) N 17 0.00058 2.12420 114. RY*( 5) N 17 0.00058 2.12441 115. RY*( 6) N 17 0.00058 2.12459 116. RY*( 7) N 17 0.00022 0.78989 117. RY*( 8) N 17 0.00022 0.78985 118. RY*( 9) N 17 0.00022 0.79006 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27783 123. BD*( 1) C 1 - N 17 0.01804 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27781 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00458 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27785 131. BD*( 1) C 9 - N 17 0.01804 0.06158 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27788 134. BD*( 1) C 13 - H 16 0.00458 0.27782 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\27-F eb-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH 3)4]+ MOs\\1,1\C,0,1.07603225,0.88294103,-0.58388513\H,0,1.8419761,1.0 5334422,0.17290089\H,0,1.51096659,0.38372396,-1.44997025\H,0,0.6300530 3,1.83134509,-0.88404198\C,0,-0.61190028,0.67966372,1.20077957\H,0,-1. 04705911,1.62827978,0.88576736\H,0,-1.38533919,0.03331813,1.61611399\H ,0,0.16745016,0.85419928,1.94281193\C,0,-1.06810771,-0.24493209,-1.038 00453\H,0,-0.61632056,-0.73484235,-1.90075072\H,0,-1.83915303,-0.88375 868,-0.60692169\H,0,-1.49838694,0.71184811,-1.33440663\C,0,0.60396726, -1.31769472,0.42107888\H,0,1.37352683,-1.1297426,1.17000585\H,0,-0.180 47608,-1.94727576,0.84138368\H,0,1.04264056,-1.80016983,-0.45256633\N, 0,0.00002464,-0.00001958,-0.00001983\\Version=ES64L-G09RevD.01\State=1 -A\HF=-214.1812691\RMSD=3.345e-09\Dipole=0.0000507,0.0000599,-0.000000 9\Quadrupole=0.000048,0.000291,-0.000339,-0.0000182,-0.0002836,0.00020 31\PG=C01 [X(C4H12N1)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 1 minutes 12.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 17:30:23 2014.