Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105735/Gau-2305.inp" -scrdir="/home/scan-user-1/run/105735/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2306. 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 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8793929.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 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]+ MO+NBO ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58461 1.38719 -0.11281 H -0.14235 1.88755 -0.97453 H -1.66414 1.30579 -0.24126 H -0.35734 1.94108 0.79827 C -0.30781 -0.7794 -1.25559 H 0.13204 -0.26239 -2.10867 H 0.11819 -1.77872 -1.16395 H -1.38956 -0.84375 -1.3747 C 1.4959 0.0973 0.17785 H 1.70733 0.66096 1.08675 H 1.90795 -0.90887 0.25768 H 1.92152 0.60799 -0.68618 C -0.60348 -0.70508 1.19054 H -1.68287 -0.77046 1.05212 H -0.17478 -1.7048 1.26326 H -0.37607 -0.13448 2.09122 N 0.00001 0.00001 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584606 1.387186 -0.112807 2 1 0 -0.142354 1.887546 -0.974531 3 1 0 -1.664138 1.305787 -0.241261 4 1 0 -0.357338 1.941078 0.798272 5 6 0 -0.307809 -0.779401 -1.255587 6 1 0 0.132040 -0.262385 -2.108665 7 1 0 0.118191 -1.778718 -1.163947 8 1 0 -1.389562 -0.843749 -1.374695 9 6 0 1.495899 0.097295 0.177852 10 1 0 1.707328 0.660958 1.086749 11 1 0 1.907945 -0.908866 0.257679 12 1 0 1.921518 0.607994 -0.686176 13 6 0 -0.603483 -0.705076 1.190542 14 1 0 -1.682871 -0.770461 1.052116 15 1 0 -0.174781 -1.704798 1.263259 16 1 0 -0.376065 -0.134477 2.091216 17 7 0 0.000011 0.000011 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090191 1.786604 0.000000 4 H 1.090189 1.786593 1.786603 0.000000 5 C 2.465089 2.686815 2.686353 3.409076 0.000000 6 H 2.686655 2.446172 3.028633 3.680356 1.090190 7 H 3.409071 3.680388 3.679975 4.232412 1.090187 8 H 2.686519 3.029130 2.445520 3.680018 1.090191 9 C 2.465117 2.686421 3.409097 2.686809 2.465098 10 H 2.686876 3.028980 3.680516 2.446379 3.409098 11 H 3.409094 3.679944 4.232423 3.680479 2.686317 12 H 2.686364 2.445398 3.679918 3.028842 2.686818 13 C 2.465083 3.409086 2.686749 2.686372 2.465055 14 H 2.686759 3.680420 2.446218 3.028848 2.686330 15 H 3.409088 4.232457 3.680406 3.679939 2.686753 16 H 2.686385 3.679946 3.028851 2.445400 3.409058 17 N 1.509555 2.129029 2.129002 2.129009 1.509546 6 7 8 9 10 6 H 0.000000 7 H 1.786603 0.000000 8 H 1.786608 1.786589 0.000000 9 C 2.686567 2.686620 3.409084 0.000000 10 H 3.680321 3.680083 4.232443 1.090189 0.000000 11 H 3.028425 2.445584 3.680005 1.090190 1.786603 12 H 2.446072 3.029298 3.680335 1.090188 1.786602 13 C 3.409067 2.686473 2.686558 2.465105 2.686386 14 H 3.680024 3.028422 2.445570 3.409093 3.680164 15 H 3.680294 2.445941 3.029175 2.686414 3.028249 16 H 4.232438 3.680204 3.680052 2.686807 2.445853 17 N 2.129024 2.128993 2.128996 1.509562 2.129040 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 2.686826 3.409084 0.000000 14 H 3.680251 4.232425 1.090191 0.000000 15 H 2.445904 3.680187 1.090191 1.786590 0.000000 16 H 3.029561 3.680225 1.090191 1.786602 1.786599 17 N 2.129007 2.129006 1.509552 2.129007 2.129027 16 17 16 H 0.000000 17 N 2.129017 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 0.573164 1.391491 0.118359 2 1 0 0.126681 1.884811 0.981959 3 1 0 1.653309 1.318467 0.246692 4 1 0 0.341488 1.947070 -0.790581 5 6 0 0.314016 -0.781769 1.252575 6 1 0 -0.130199 -0.271740 2.107594 7 1 0 -0.103739 -1.784187 1.156934 8 1 0 1.396243 -0.837688 1.371629 9 6 0 -1.496621 0.085691 -0.177744 10 1 0 -1.712540 0.651161 -1.084461 11 1 0 -1.900369 -0.923503 -0.261596 12 1 0 -1.926556 0.589477 0.688203 13 6 0 0.609441 -0.695411 -1.193189 14 1 0 1.689309 -0.752462 -1.054822 15 1 0 0.188984 -1.698330 -1.269909 16 1 0 0.377476 -0.123168 -2.091658 17 7 0 -0.000011 0.000011 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168444 4.6168020 4.6167291 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 213.0768010749 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181268018 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67850 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63903 1.63904 1.69269 1.69269 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47833 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75262 2.95976 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32440 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.20497 -0.05740 0.80511 0.54085 2 2S -0.00003 -0.01047 -0.00291 0.04078 0.02659 3 2PX -0.00010 0.00021 0.00000 -0.00024 -0.00017 4 2PY -0.00025 0.00013 0.00004 -0.00070 -0.00037 5 2PZ -0.00002 0.00003 0.00016 -0.00004 -0.00003 6 3S -0.00017 0.00393 0.00102 -0.01411 -0.00632 7 3PX 0.00003 -0.00157 0.00017 0.00016 0.00006 8 3PY 0.00006 0.00009 -0.00006 0.00163 -0.00026 9 3PZ 0.00001 -0.00018 -0.00156 -0.00004 0.00000 10 4XX 0.00005 0.00188 0.00050 -0.00705 -0.00497 11 4YY 0.00023 0.00175 0.00051 -0.00723 -0.00495 12 4ZZ 0.00001 0.00174 0.00051 -0.00706 -0.00496 13 4XY 0.00010 0.00009 -0.00001 -0.00005 -0.00001 14 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 15 4YZ 0.00002 0.00001 0.00014 0.00000 0.00000 16 2 H 1S -0.00002 -0.00010 0.00014 0.00001 -0.00014 17 2S -0.00004 -0.00095 0.00057 0.00203 0.00123 18 3PX 0.00001 0.00010 0.00003 -0.00008 -0.00003 19 3PY 0.00005 -0.00001 -0.00004 -0.00001 0.00004 20 3PZ 0.00002 0.00001 0.00002 0.00015 0.00005 21 3 H 1S -0.00002 0.00013 0.00000 0.00007 -0.00017 22 2S -0.00004 0.00022 -0.00016 0.00235 0.00111 23 3PX 0.00003 -0.00005 -0.00002 0.00013 0.00007 24 3PY 0.00004 0.00000 0.00000 -0.00010 0.00001 25 3PZ 0.00001 -0.00001 0.00010 0.00002 0.00001 26 4 H 1S -0.00002 -0.00010 -0.00014 -0.00001 -0.00014 27 2S -0.00004 -0.00094 -0.00085 0.00192 0.00124 28 3PX 0.00001 0.00010 -0.00003 -0.00005 -0.00002 29 3PY 0.00005 -0.00001 0.00004 0.00001 0.00005 30 3PZ -0.00001 0.00001 0.00004 -0.00016 -0.00005 31 5 C 1S 0.00000 -0.23760 -0.67101 -0.45756 0.51957 32 2S -0.00003 -0.01212 -0.03398 -0.02315 0.02552 33 2PX -0.00006 0.00019 0.00009 0.00006 -0.00010 34 2PY 0.00014 -0.00010 -0.00025 -0.00033 0.00020 35 2PZ -0.00022 0.00016 0.00056 0.00028 -0.00032 36 3S -0.00017 0.00449 0.01172 0.00791 -0.00595 37 3PX 0.00001 -0.00156 0.00016 0.00013 0.00011 38 3PY -0.00003 0.00016 -0.00003 0.00158 0.00018 39 3PZ 0.00006 -0.00022 -0.00161 -0.00006 -0.00023 40 4XX 0.00002 0.00214 0.00587 0.00400 -0.00478 41 4YY 0.00008 0.00204 0.00587 0.00414 -0.00477 42 4ZZ 0.00019 0.00206 0.00605 0.00401 -0.00477 43 4XY -0.00003 -0.00006 -0.00001 0.00001 0.00001 44 4XZ 0.00005 0.00010 0.00000 0.00001 -0.00001 45 4YZ -0.00013 -0.00003 -0.00004 -0.00010 0.00000 46 6 H 1S -0.00002 -0.00010 0.00009 -0.00011 -0.00014 47 2S -0.00004 -0.00105 -0.00124 -0.00169 0.00117 48 3PX 0.00000 0.00010 0.00007 0.00000 -0.00003 49 3PY -0.00002 -0.00001 -0.00009 -0.00011 0.00002 50 3PZ 0.00005 0.00000 -0.00007 -0.00003 0.00006 51 7 H 1S -0.00002 -0.00010 -0.00007 0.00013 -0.00014 52 2S -0.00004 -0.00101 -0.00204 -0.00051 0.00119 53 3PX 0.00000 0.00010 0.00003 0.00006 -0.00003 54 3PY -0.00004 0.00000 0.00011 0.00007 -0.00006 55 3PZ 0.00004 0.00001 0.00010 0.00002 0.00001 56 8 H 1S -0.00002 0.00013 -0.00006 -0.00004 -0.00017 57 2S -0.00004 0.00012 -0.00197 -0.00136 0.00105 58 3PX 0.00003 -0.00005 -0.00013 -0.00008 0.00007 59 3PY -0.00003 0.00000 0.00002 -0.00010 -0.00001 60 3PZ 0.00004 0.00000 0.00008 -0.00001 0.00002 61 9 C 1S 0.00000 0.90988 0.00804 -0.03409 0.39613 62 2S -0.00003 0.04598 0.00040 -0.00171 0.01927 63 2PX 0.00027 0.00082 -0.00001 -0.00004 0.00028 64 2PY -0.00002 -0.00005 0.00001 -0.00015 -0.00002 65 2PZ 0.00003 0.00010 0.00015 0.00000 0.00003 66 3S -0.00017 -0.01551 -0.00013 0.00053 -0.00379 67 3PX -0.00007 -0.00158 0.00017 0.00013 0.00049 68 3PY 0.00000 0.00014 -0.00006 0.00157 0.00000 69 3PZ -0.00001 -0.00018 -0.00156 -0.00004 0.00006 70 4XX 0.00027 -0.00819 -0.00005 0.00032 -0.00366 71 4YY 0.00001 -0.00800 -0.00008 0.00033 -0.00369 72 4ZZ 0.00002 -0.00800 -0.00009 0.00026 -0.00369 73 4XY -0.00002 0.00002 -0.00001 0.00013 0.00000 74 4XZ 0.00003 -0.00002 -0.00012 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00005 0.00002 0.00000 76 10 H 1S -0.00002 0.00000 -0.00014 -0.00009 -0.00015 77 2S -0.00004 0.00234 -0.00066 -0.00055 0.00081 78 3PX -0.00005 0.00005 -0.00002 -0.00002 -0.00003 79 3PY 0.00001 0.00009 0.00005 -0.00008 0.00002 80 3PZ -0.00002 -0.00015 0.00003 -0.00004 -0.00004 81 11 H 1S -0.00002 0.00001 -0.00001 0.00016 -0.00015 82 2S -0.00004 0.00237 -0.00004 0.00074 0.00083 83 3PX -0.00005 0.00002 -0.00001 0.00003 -0.00004 84 3PY -0.00001 -0.00018 0.00000 0.00000 -0.00004 85 3PZ -0.00001 0.00000 0.00010 0.00001 -0.00001 86 12 H 1S -0.00002 0.00000 0.00015 -0.00007 -0.00015 87 2S -0.00004 0.00233 0.00076 -0.00044 0.00081 88 3PX -0.00005 0.00001 0.00002 -0.00002 -0.00004 89 3PY 0.00001 0.00008 -0.00004 -0.00009 0.00002 90 3PZ 0.00001 0.00016 0.00003 0.00004 0.00003 91 13 C 1S 0.00000 -0.24461 0.72977 -0.35702 0.51591 92 2S -0.00003 -0.01247 0.03694 -0.01806 0.02533 93 2PX -0.00011 0.00022 -0.00023 0.00009 -0.00017 94 2PY 0.00012 -0.00010 0.00025 -0.00028 0.00017 95 2PZ 0.00021 -0.00013 0.00058 -0.00020 0.00030 96 3S -0.00017 0.00462 -0.01271 0.00616 -0.00588 97 3PX 0.00003 -0.00157 0.00019 0.00013 0.00005 98 3PY -0.00003 0.00016 -0.00008 0.00158 0.00016 99 3PZ -0.00005 -0.00013 -0.00160 -0.00003 0.00027 100 4XX 0.00005 0.00224 -0.00639 0.00313 -0.00475 101 4YY 0.00007 0.00210 -0.00640 0.00325 -0.00474 102 4ZZ 0.00017 0.00209 -0.00656 0.00311 -0.00473 103 4XY -0.00006 -0.00006 0.00002 -0.00001 0.00000 104 4XZ -0.00010 -0.00007 0.00005 0.00000 0.00000 105 4YZ 0.00011 0.00002 -0.00004 0.00010 0.00001 106 14 H 1S -0.00002 0.00013 0.00006 -0.00003 -0.00017 107 2S -0.00004 0.00010 0.00215 -0.00107 0.00104 108 3PX 0.00004 -0.00005 0.00011 -0.00007 0.00007 109 3PY -0.00002 0.00000 -0.00001 -0.00010 -0.00001 110 3PZ -0.00004 -0.00001 0.00011 0.00000 0.00000 111 15 H 1S -0.00002 -0.00010 0.00005 0.00014 -0.00014 112 2S -0.00004 -0.00103 0.00208 -0.00021 0.00118 113 3PX 0.00001 0.00010 -0.00006 0.00006 -0.00003 114 3PY -0.00004 0.00000 -0.00012 0.00005 -0.00006 115 3PZ -0.00004 0.00002 0.00008 0.00001 -0.00002 116 16 H 1S -0.00002 -0.00010 -0.00007 -0.00012 -0.00014 117 2S -0.00004 -0.00106 0.00146 -0.00150 0.00116 118 3PX 0.00002 0.00010 -0.00005 -0.00001 -0.00002 119 3PY -0.00001 -0.00001 0.00011 -0.00010 0.00002 120 3PZ -0.00005 0.00002 -0.00008 0.00001 -0.00006 121 17 N 1S 0.99272 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0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00001 -0.00004 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 -0.00020 -0.00340 0.00000 0.00000 0.00000 124 2PY -0.00003 -0.00050 0.00000 0.00000 0.00000 125 2PZ -0.00006 -0.00086 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00004 0.00001 0.00004 127 3PX -0.00206 -0.00799 0.00002 0.00002 0.00005 128 3PY -0.00065 -0.00156 0.00000 0.00000 0.00003 129 3PZ -0.00146 -0.00305 0.00001 0.00003 0.00002 130 4XX 0.00008 0.00072 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00014 0.00000 0.00000 0.00000 132 4ZZ -0.00002 -0.00032 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00006 0.00000 0.00000 0.00000 134 4XZ 0.00005 0.00007 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00016 114 3PY 0.00000 0.00000 0.00000 0.00045 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 116 16 H 1S -0.00040 -0.00527 0.00000 0.00005 0.00004 117 2S -0.00527 -0.01262 -0.00001 0.00005 0.00014 118 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 119 3PY 0.00008 0.00022 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 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY -0.00020 -0.00336 0.00000 0.00000 0.00000 125 2PZ -0.00009 -0.00142 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00465 0.00001 -0.00003 0.00003 127 3PX -0.00010 -0.00009 -0.00002 0.00000 0.00001 128 3PY -0.00219 -0.00806 0.00001 0.00002 0.00007 129 3PZ -0.00188 -0.00445 0.00001 0.00002 0.00005 130 4XX -0.00001 -0.00016 0.00000 0.00000 0.00000 131 4YY 0.00008 0.00065 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00023 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00008 0.00014 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 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 -0.00007 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00028 -0.00471 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00024 -0.00039 -0.00001 0.00000 0.00001 128 3PY -0.00007 -0.00004 0.00000 -0.00002 0.00001 129 3PZ -0.00387 -0.01218 0.00003 0.00001 0.00015 130 4XX -0.00001 -0.00017 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00017 0.00000 0.00000 0.00000 132 4ZZ 0.00015 0.00075 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 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 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18060 128 3PY 0.00000 0.00000 0.18059 129 3PZ 0.00000 0.00000 0.00000 0.18059 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00161 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00013 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 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 0.00148 132 4ZZ -0.00010 0.00149 133 4XY 0.00000 0.00000 0.00109 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.73615 4 2PY 0.58988 5 2PZ 0.76477 6 3S 0.60779 7 3PX 0.31590 8 3PY 0.14523 9 3PZ 0.34930 10 4XX -0.00694 11 4YY -0.00441 12 4ZZ -0.00871 13 4XY 0.00721 14 4XZ 0.00370 15 4YZ 0.00876 16 2 H 1S 0.52577 17 2S 0.28077 18 3PX 0.00289 19 3PY 0.00315 20 3PZ 0.00583 21 3 H 1S 0.52576 22 2S 0.28076 23 3PX 0.00805 24 3PY 0.00144 25 3PZ 0.00237 26 4 H 1S 0.52577 27 2S 0.28077 28 3PX 0.00230 29 3PY 0.00351 30 3PZ 0.00604 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.75706 34 2PY 0.71043 35 2PZ 0.62330 36 3S 0.60782 37 3PX 0.34033 38 3PY 0.28592 39 3PZ 0.18424 40 4XX -0.00715 41 4YY -0.00832 42 4ZZ -0.00559 43 4XY 0.00466 44 4XZ 0.00521 45 4YZ 0.01079 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00306 49 3PY 0.00295 50 3PZ 0.00585 51 7 H 1S 0.52576 52 2S 0.28076 53 3PX 0.00296 54 3PY 0.00730 55 3PZ 0.00160 56 8 H 1S 0.52576 57 2S 0.28076 58 3PX 0.00795 59 3PY 0.00209 60 3PZ 0.00182 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.56225 64 2PY 0.76537 65 2PZ 0.76316 66 3S 0.60784 67 3PX 0.11302 68 3PY 0.35004 69 3PZ 0.34747 70 4XX -0.00127 71 4YY -0.00897 72 4ZZ -0.00870 73 4XY 0.00598 74 4XZ 0.00559 75 4YZ 0.00695 76 10 H 1S 0.52575 77 2S 0.28074 78 3PX 0.00183 79 3PY 0.00381 80 3PZ 0.00622 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00258 84 3PY 0.00696 85 3PZ 0.00232 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00272 89 3PY 0.00350 90 3PZ 0.00565 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.73224 94 2PY 0.72204 95 2PZ 0.63650 96 3S 0.60784 97 3PX 0.31139 98 3PY 0.29948 99 3PZ 0.19966 100 4XX -0.00690 101 4YY -0.00852 102 4ZZ -0.00608 103 4XY 0.00503 104 4XZ 0.00605 105 4YZ 0.01001 106 14 H 1S 0.52576 107 2S 0.28074 108 3PX 0.00806 109 3PY 0.00214 110 3PZ 0.00167 111 15 H 1S 0.52576 112 2S 0.28074 113 3PX 0.00276 114 3PY 0.00729 115 3PZ 0.00180 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00228 119 3PY 0.00331 120 3PZ 0.00627 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88679 127 3PX 0.41432 128 3PY 0.41431 129 3PZ 0.41429 130 4XX -0.00220 131 4YY -0.00309 132 4ZZ -0.00296 133 4XY 0.00968 134 4XZ 0.00942 135 4YZ 0.01120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928618 0.390120 0.390119 0.390117 -0.045919 -0.002986 2 H 0.390120 0.499920 -0.023039 -0.023039 -0.002986 0.003153 3 H 0.390119 -0.023039 0.499914 -0.023035 -0.002989 -0.000389 4 H 0.390117 -0.023039 -0.023035 0.499919 0.003861 0.000010 5 C -0.045919 -0.002986 -0.002989 0.003861 4.928664 0.390120 6 H -0.002986 0.003153 -0.000389 0.000010 0.390120 0.499888 7 H 0.003861 0.000010 0.000011 -0.000192 0.390112 -0.023033 8 H -0.002990 -0.000388 0.003157 0.000010 0.390114 -0.023036 9 C -0.045907 -0.002990 0.003861 -0.002985 -0.045901 -0.002986 10 H -0.002985 -0.000388 0.000010 0.003152 0.003860 0.000010 11 H 0.003861 0.000011 -0.000192 0.000010 -0.002989 -0.000389 12 H -0.002991 0.003158 0.000011 -0.000389 -0.002988 0.003154 13 C -0.045911 0.003860 -0.002987 -0.002990 -0.045905 0.003861 14 H -0.002986 0.000010 0.003153 -0.000389 -0.002987 0.000011 15 H 0.003860 -0.000192 0.000010 0.000011 -0.002989 0.000010 16 H -0.002989 0.000011 -0.000389 0.003157 0.003860 -0.000192 17 N 0.240625 -0.028836 -0.028836 -0.028832 0.240652 -0.028837 7 8 9 10 11 12 1 C 0.003861 -0.002990 -0.045907 -0.002985 0.003861 -0.002991 2 H 0.000010 -0.000388 -0.002990 -0.000388 0.000011 0.003158 3 H 0.000011 0.003157 0.003861 0.000010 -0.000192 0.000011 4 H -0.000192 0.000010 -0.002985 0.003152 0.000010 -0.000389 5 C 0.390112 0.390114 -0.045901 0.003860 -0.002989 -0.002988 6 H -0.023033 -0.023036 -0.002986 0.000010 -0.000389 0.003154 7 H 0.499910 -0.023038 -0.002990 0.000010 0.003156 -0.000388 8 H -0.023038 0.499915 0.003860 -0.000192 0.000011 0.000010 9 C -0.002990 0.003860 4.928684 0.390116 0.390114 0.390113 10 H 0.000010 -0.000192 0.390116 0.499875 -0.023030 -0.023034 11 H 0.003156 0.000011 0.390114 -0.023030 0.499889 -0.023038 12 H -0.000388 0.000010 0.390113 -0.023034 -0.023038 0.499903 13 C -0.002988 -0.002990 -0.045907 -0.002988 -0.002991 0.003861 14 H -0.000389 0.003156 0.003860 0.000011 0.000010 -0.000192 15 H 0.003154 -0.000388 -0.002987 -0.000389 0.003155 0.000011 16 H 0.000010 0.000010 -0.002989 0.003155 -0.000388 0.000010 17 N -0.028834 -0.028835 0.240671 -0.028833 -0.028833 -0.028838 13 14 15 16 17 1 C -0.045911 -0.002986 0.003860 -0.002989 0.240625 2 H 0.003860 0.000010 -0.000192 0.000011 -0.028836 3 H -0.002987 0.003153 0.000010 -0.000389 -0.028836 4 H -0.002990 -0.000389 0.000011 0.003157 -0.028832 5 C -0.045905 -0.002987 -0.002989 0.003860 0.240652 6 H 0.003861 0.000011 0.000010 -0.000192 -0.028837 7 H -0.002988 -0.000389 0.003154 0.000010 -0.028834 8 H -0.002990 0.003156 -0.000388 0.000010 -0.028835 9 C -0.045907 0.003860 -0.002987 -0.002989 0.240671 10 H -0.002988 0.000011 -0.000389 0.003155 -0.028833 11 H -0.002991 0.000010 0.003155 -0.000388 -0.028833 12 H 0.003861 -0.000192 0.000011 0.000010 -0.028838 13 C 4.928725 0.390117 0.390111 0.390111 0.240641 14 H 0.390117 0.499888 -0.023034 -0.023035 -0.028840 15 H 0.390111 -0.023034 0.499889 -0.023033 -0.028834 16 H 0.390111 -0.023035 -0.023033 0.499896 -0.028838 17 N 0.240641 -0.028840 -0.028834 -0.028838 6.780552 Mulliken charges: 1 1 C -0.195518 2 H 0.181606 3 H 0.181611 4 H 0.181603 5 C -0.195591 6 H 0.181631 7 H 0.181618 8 H 0.181615 9 C -0.195637 10 H 0.181641 11 H 0.181634 12 H 0.181628 13 C -0.195630 14 H 0.181636 15 H 0.181636 16 H 0.181631 17 N -0.397114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349303 5 C 0.349272 9 C 0.349265 13 C 0.349274 17 N -0.397114 Electronic spatial extent (au): = 447.1686 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8374 ZZ= -25.8374 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0001 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0827 YYY= 0.7001 ZZZ= 0.0957 XYY= 0.5898 XXY= 0.1162 XXZ= -0.2518 XZZ= 0.4921 YZZ= -0.8164 YYZ= 0.1555 XYZ= 0.1169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8215 YYYY= -172.6188 ZZZZ= -172.0578 XXXY= -0.8601 XXXZ= 1.6081 YYYX= 4.9292 YYYZ= 0.5067 ZZZX= -1.6960 ZZZY= -1.4677 XXYY= -59.8595 XXZZ= -60.4140 YYZZ= -56.6147 XXYZ= 0.9618 YYXZ= 0.0882 ZZXY= -4.0698 N-N= 2.130768010749D+02 E-N=-9.116140879912D+02 KE= 2.120109153706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648785 21.960539 2 O -10.414354 15.884833 3 O -10.414350 15.884882 4 O -10.414350 15.884880 5 O -10.414332 15.881003 6 O -1.196362 1.779367 7 O -0.925521 1.425027 8 O -0.925518 1.425035 9 O -0.925515 1.425042 10 O -0.807443 1.477560 11 O -0.698920 1.209712 12 O -0.698918 1.209717 13 O -0.698916 1.209730 14 O -0.622456 1.005178 15 O -0.622452 1.005188 16 O -0.580348 1.123459 17 O -0.580347 1.123461 18 O -0.580345 1.123461 19 O -0.579323 1.322460 20 O -0.579321 1.322463 21 O -0.579320 1.322460 22 V -0.133037 1.098022 23 V -0.068666 1.893974 24 V -0.066643 1.237580 25 V -0.066638 1.237601 26 V -0.066634 1.237617 27 V -0.026330 1.422747 28 V -0.026328 1.422722 29 V -0.026327 1.422791 30 V -0.011612 0.925570 31 V -0.011608 0.925575 32 V -0.004284 1.250491 33 V -0.004281 1.250577 34 V -0.004277 1.250508 35 V 0.038857 1.082408 36 V 0.038858 1.082413 37 V 0.038860 1.082412 38 V 0.291636 1.860471 39 V 0.291641 1.860511 40 V 0.291642 1.860478 41 V 0.296802 1.612238 42 V 0.296804 1.612217 43 V 0.371254 2.561442 44 V 0.448424 1.799530 45 V 0.448426 1.799535 46 V 0.448429 1.799531 47 V 0.548226 2.690063 48 V 0.548229 2.690053 49 V 0.548237 2.690031 50 V 0.624788 2.184334 51 V 0.624796 2.184409 52 V 0.624804 2.184561 53 V 0.678504 2.039198 54 V 0.678505 2.039161 55 V 0.678514 2.039355 56 V 0.679610 2.464891 57 V 0.730012 2.008336 58 V 0.731182 2.542673 59 V 0.731185 2.542676 60 V 0.731192 2.542670 61 V 0.738268 2.409714 62 V 0.738273 2.409717 63 V 0.779144 2.514966 64 V 0.779146 2.514958 65 V 0.779149 2.514951 66 V 1.035910 2.366739 67 V 1.035914 2.366748 68 V 1.274857 2.475789 69 V 1.274879 2.475793 70 V 1.274902 2.475822 71 V 1.302820 2.559887 72 V 1.302821 2.559888 73 V 1.302823 2.559890 74 V 1.588116 3.270696 75 V 1.618693 3.118650 76 V 1.618701 3.118584 77 V 1.618703 3.118673 78 V 1.639030 2.948448 79 V 1.639044 2.948454 80 V 1.692691 3.372181 81 V 1.692694 3.372134 82 V 1.692702 3.372165 83 V 1.822240 2.892487 84 V 1.822245 2.892478 85 V 1.822247 2.892476 86 V 1.836581 2.834228 87 V 1.868477 3.234579 88 V 1.868484 3.234588 89 V 1.868498 3.234609 90 V 1.905961 3.698350 91 V 1.913140 3.202427 92 V 1.913146 3.202433 93 V 1.913151 3.202423 94 V 1.923548 3.138711 95 V 1.923551 3.138713 96 V 2.104993 3.465416 97 V 2.105003 3.465433 98 V 2.105010 3.465437 99 V 2.218188 3.347285 100 V 2.218190 3.347289 101 V 2.218197 3.347298 102 V 2.407154 3.679563 103 V 2.407167 3.679582 104 V 2.441363 3.627596 105 V 2.441367 3.627565 106 V 2.441379 3.627555 107 V 2.472252 3.568501 108 V 2.478327 3.769360 109 V 2.478332 3.769346 110 V 2.478338 3.769376 111 V 2.664021 3.788372 112 V 2.664026 3.788377 113 V 2.664031 3.788384 114 V 2.712540 4.020365 115 V 2.712549 4.020380 116 V 2.752603 4.201465 117 V 2.752608 4.201476 118 V 2.752615 4.201484 119 V 2.959764 4.909461 120 V 3.037563 4.951207 121 V 3.037565 4.951214 122 V 3.037569 4.951213 123 V 3.205194 5.056492 124 V 3.205200 5.056497 125 V 3.205200 5.056493 126 V 3.233210 5.098881 127 V 3.233212 5.098884 128 V 3.233221 5.098881 129 V 3.324390 5.146967 130 V 3.324395 5.146969 131 V 3.963047 10.540532 132 V 4.311211 10.095481 133 V 4.331711 10.115312 134 V 4.331716 10.115319 135 V 4.331719 10.115315 Total kinetic energy from orbitals= 2.120109153706D+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]+ MO+NBO Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47641 3 C 1 S Ryd( 3S) 0.00132 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13154 5 C 1 px Val( 2p) 1.21435 -0.29582 6 C 1 px Ryd( 3p) 0.00310 0.50646 7 C 1 py Val( 2p) 0.85523 -0.26797 8 C 1 py Ryd( 3p) 0.00323 0.41682 9 C 1 pz Val( 2p) 1.28460 -0.30126 10 C 1 pz Ryd( 3p) 0.00307 0.52400 11 C 1 dxy Ryd( 3d) 0.00069 1.96164 12 C 1 dxz Ryd( 3d) 0.00044 2.02368 13 C 1 dyz Ryd( 3d) 0.00072 2.18585 14 C 1 dx2y2 Ryd( 3d) 0.00104 2.17757 15 C 1 dz2 Ryd( 3d) 0.00088 2.15465 16 H 2 S Val( 1S) 0.72995 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00009 2.26173 19 H 2 py Ryd( 2p) 0.00016 2.25653 20 H 2 pz Ryd( 2p) 0.00025 2.58418 21 H 3 S Val( 1S) 0.72995 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47458 23 H 3 px Ryd( 2p) 0.00039 2.81991 24 H 3 py Ryd( 2p) 0.00005 2.10323 25 H 3 pz Ryd( 2p) 0.00006 2.17929 26 H 4 S Val( 1S) 0.72995 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00006 2.18481 29 H 4 py Ryd( 2p) 0.00018 2.29496 30 H 4 pz Ryd( 2p) 0.00026 2.62267 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 1.26571 -0.29980 36 C 5 px Ryd( 3p) 0.00308 0.51927 37 C 5 py Val( 2p) 1.15121 -0.29093 38 C 5 py Ryd( 3p) 0.00312 0.49070 39 C 5 pz Val( 2p) 0.93729 -0.27434 40 C 5 pz Ryd( 3p) 0.00320 0.43730 41 C 5 dxy Ryd( 3d) 0.00050 2.04015 42 C 5 dxz Ryd( 3d) 0.00047 1.99085 43 C 5 dyz Ryd( 3d) 0.00107 2.08921 44 C 5 dx2y2 Ryd( 3d) 0.00085 2.25677 45 C 5 dz2 Ryd( 3d) 0.00088 2.12644 46 H 6 S Val( 1S) 0.72993 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00010 2.27184 49 H 6 py Ryd( 2p) 0.00010 2.28152 50 H 6 pz Ryd( 2p) 0.00031 2.54906 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00009 2.25950 54 H 7 py Ryd( 2p) 0.00036 2.72538 55 H 7 pz Ryd( 2p) 0.00005 2.11757 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47459 58 H 8 px Ryd( 2p) 0.00037 2.82259 59 H 8 py Ryd( 2p) 0.00006 2.15201 60 H 8 pz Ryd( 2p) 0.00007 2.12784 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10843 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 0.78741 -0.26273 66 C 9 px Ryd( 3p) 0.00325 0.39987 67 C 9 py Val( 2p) 1.28611 -0.30139 68 C 9 py Ryd( 3p) 0.00307 0.52434 69 C 9 pz Val( 2p) 1.28070 -0.30097 70 C 9 pz Ryd( 3p) 0.00307 0.52300 71 C 9 dxy Ryd( 3d) 0.00046 2.02411 72 C 9 dxz Ryd( 3d) 0.00043 1.99107 73 C 9 dyz Ryd( 3d) 0.00075 2.21404 74 C 9 dx2y2 Ryd( 3d) 0.00127 2.11762 75 C 9 dz2 Ryd( 3d) 0.00087 2.15655 76 H 10 S Val( 1S) 0.72993 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00008 2.12730 79 H 10 py Ryd( 2p) 0.00014 2.34781 80 H 10 pz Ryd( 2p) 0.00028 2.62731 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00013 2.19936 84 H 11 py Ryd( 2p) 0.00031 2.72960 85 H 11 pz Ryd( 2p) 0.00006 2.17346 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00014 2.21249 89 H 12 py Ryd( 2p) 0.00012 2.31126 90 H 12 pz Ryd( 2p) 0.00024 2.57868 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.20478 -0.29508 96 C 13 px Ryd( 3p) 0.00310 0.50405 97 C 13 py Val( 2p) 1.17973 -0.29314 98 C 13 py Ryd( 3p) 0.00311 0.49781 99 C 13 pz Val( 2p) 0.96972 -0.27685 100 C 13 pz Ryd( 3p) 0.00319 0.44540 101 C 13 dxy Ryd( 3d) 0.00054 2.02645 102 C 13 dxz Ryd( 3d) 0.00061 1.95148 103 C 13 dyz Ryd( 3d) 0.00097 2.12020 104 C 13 dx2y2 Ryd( 3d) 0.00083 2.26087 105 C 13 dz2 Ryd( 3d) 0.00082 2.14441 106 H 14 S Val( 1S) 0.72993 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00039 2.81917 109 H 14 py Ryd( 2p) 0.00006 2.15641 110 H 14 pz Ryd( 2p) 0.00005 2.12684 111 H 15 S Val( 1S) 0.72993 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00008 2.24778 114 H 15 py Ryd( 2p) 0.00035 2.72793 115 H 15 pz Ryd( 2p) 0.00006 2.12671 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00006 2.18316 119 H 16 py Ryd( 2p) 0.00011 2.32310 120 H 16 pz Ryd( 2p) 0.00033 2.59618 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57274 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77526 127 N 17 py Val( 2p) 1.34526 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77527 131 N 17 dxy Ryd( 3d) 0.00084 1.87841 132 N 17 dxz Ryd( 3d) 0.00081 1.85361 133 N 17 dyz Ryd( 3d) 0.00096 2.02366 134 N 17 dx2y2 Ryd( 3d) 0.00100 2.07678 135 N 17 dz2 Ryd( 3d) 0.00095 2.01654 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48337 1.99947 4.46941 0.01449 6.48337 H 2 0.26905 0.00000 0.72995 0.00100 0.73095 H 3 0.26905 0.00000 0.72995 0.00100 0.73095 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72993 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26905 0.00000 0.72994 0.00100 0.73095 C 9 -0.48341 1.99947 4.46945 0.01449 6.48341 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 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 -0.48342 1.99947 4.46946 0.01449 6.48342 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 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3599 0.0165 0.3743 0.0180 0.6819 -0.0100 -0.0069 -0.0148 0.0113 0.0021 0.0111 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0072 -0.0135 -0.0173 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 0.8480 -0.0049 -0.0738 0.0259 0.1002 0.0003 -0.0072 0.0043 -0.0009 0.0185 -0.0106 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0024 -0.0028 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 -0.1899 0.0135 0.4236 0.0171 -0.7205 0.0148 -0.0047 0.0090 -0.0143 -0.0017 0.0146 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0030 -0.0147 0.0175 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.3373 -0.0143 -0.8189 -0.0348 -0.0696 -0.0030 0.0246 0.0021 0.0051 -0.0248 -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 -0.0007 0.0000 0.3288 -0.0001 0.7981 -0.0001 0.0679 0.0000 0.0108 0.0009 0.0022 -0.0109 -0.0087 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 -0.3551 0.0118 0.4125 -0.0211 0.6621 0.0105 -0.0094 -0.0126 0.0156 -0.0018 0.0056 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0079 -0.0079 -0.0202 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 0.3341 -0.0115 0.7841 0.0000 0.0901 -0.0238 -0.0147 -0.0029 -0.0070 0.0119 0.0104 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0073 -0.0218 0.0015 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 0.8526 -0.0095 -0.0352 -0.0132 0.0798 0.0208 0.0004 0.0004 0.0004 0.0197 -0.0116 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0221 0.0032 -0.0058 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1848 0.0078 -0.4601 -0.0195 0.7371 0.0313 0.0076 -0.0121 0.0302 0.0079 -0.0216 ( 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 -0.1801 0.0000 0.4484 -0.0001 -0.7185 0.0001 0.0033 -0.0053 0.0133 0.0035 -0.0095 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 -0.1536 -0.0238 0.4464 -0.0064 -0.7153 0.0095 -0.0018 0.0028 -0.0175 -0.0058 0.0132 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0083 -0.0113 0.0183 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 0.3022 0.0212 0.7995 -0.0157 0.0643 0.0020 -0.0101 -0.0006 -0.0025 0.0173 0.0109 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0120 -0.0196 -0.0021 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 -0.3229 -0.0208 0.3976 -0.0055 0.6872 -0.0153 -0.0053 -0.0096 0.0154 -0.0032 0.0126 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0125 -0.0101 -0.0165 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8808 -0.0374 0.0504 0.0021 -0.1046 -0.0044 0.0040 -0.0082 0.0005 -0.0344 0.0195 ( 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 0.8584 -0.0001 -0.0492 0.0000 0.1020 0.0000 0.0017 -0.0036 0.0002 -0.0151 0.0085 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8474 -0.0042 -0.0371 -0.0117 0.1232 -0.0233 0.0002 0.0089 -0.0004 0.0186 -0.0099 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0228 0.0030 0.0005 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 0.3397 -0.0168 0.7855 -0.0016 0.0470 0.0203 -0.0158 0.0000 0.0011 0.0118 0.0116 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0066 -0.0216 -0.0048 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 -0.1905 0.0142 0.4608 -0.0205 -0.6971 -0.0088 -0.0061 0.0083 -0.0181 -0.0055 0.0079 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0029 -0.0093 0.0209 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.3587 -0.0152 0.4093 0.0174 0.7022 0.0298 -0.0131 -0.0224 0.0256 -0.0017 0.0177 ( 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 0.3496 -0.0001 -0.3989 0.0001 -0.6844 0.0001 -0.0057 -0.0098 0.0112 -0.0008 0.0078 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 0.0003 0.0000 0.0000 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 -0.0003 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0202 0.8774 -0.0083 -0.3618 0.0001 0.0039 -0.1822 -0.0479 0.0114 -0.2406 0.0723 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0007 0.0320 0.0015 0.0675 -0.0218 -0.9461 -0.0216 0.0365 0.3094 0.0295 0.0193 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0166 0.2306 -0.0403 0.5599 -0.0034 0.0478 0.0797 0.0068 0.0164 -0.0804 -0.0645 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0128 -0.2950 0.0311 -0.7161 0.0026 -0.0609 0.0987 0.0084 0.0204 -0.0995 -0.0799 26. (0.00002) RY*( 5) C 1 s( 2.04%)p 1.82( 3.71%)d46.26( 94.25%) 27. (0.00001) RY*( 6) C 1 s( 0.01%)p25.78( 0.36%)d99.99( 99.63%) 28. (0.00001) RY*( 7) C 1 s( 0.08%)p99.99( 9.65%)d99.99( 90.27%) 29. (0.00001) RY*( 8) C 1 s( 2.23%)p 2.60( 5.80%)d41.18( 91.96%) 30. (0.00001) RY*( 9) C 1 s( 1.27%)p 0.52( 0.66%)d76.93( 98.07%) 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 -0.0144 0.0270 0.0346 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 0.0456 0.0048 0.0057 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 -0.0060 0.0295 -0.0350 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0214 0.9282 0.0021 0.0907 -0.0041 -0.1762 0.1328 -0.2209 -0.0113 -0.1488 0.1003 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0004 -0.0159 -0.0186 -0.8069 -0.0115 -0.4994 -0.0215 -0.0091 0.1360 0.1467 0.2413 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0091 0.1265 0.0227 -0.3143 -0.0363 0.5041 -0.0245 0.0393 -0.0980 -0.0257 0.0699 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0070 -0.1616 -0.0175 0.4023 0.0280 -0.6446 -0.0304 0.0487 -0.1211 -0.0317 0.0867 48. (0.00001) RY*( 5) C 5 s( 0.19%)p10.74( 2.02%)d99.99( 97.80%) 49. (0.00001) RY*( 6) C 5 s( 0.46%)p11.04( 5.03%)d99.99( 94.52%) 50. (0.00002) RY*( 7) C 5 s( 2.98%)p 0.78( 2.32%)d31.78( 94.70%) 51. (0.00001) RY*( 8) C 5 s( 0.20%)p21.72( 4.27%)d99.99( 95.54%) 52. (0.00001) RY*( 9) C 5 s( 1.82%)p 3.61( 6.57%)d50.41( 91.62%) 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 -0.0157 0.0158 0.0405 55. (0.00005) 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 -0.0146 -0.0437 0.0031 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 0.0442 -0.0065 0.0115 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0012 -0.0544 -0.0218 -0.9475 0.0000 0.0003 -0.3015 -0.0128 -0.0458 0.0099 0.0745 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.1115 0.0002 0.0067 0.0217 0.9425 0.0150 0.2893 -0.1033 -0.0394 0.0517 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0434 -0.6022 -0.0025 0.0347 0.0051 -0.0715 -0.0127 0.0265 -0.0015 0.1116 -0.0631 69. (0.00027) RY*( 4) C 9 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0335 0.7702 0.0019 -0.0441 -0.0040 0.0915 -0.0159 0.0329 -0.0019 0.1381 -0.0780 70. (0.00001) RY*( 5) C 9 s( 0.05%)p99.99( 9.20%)d99.99( 90.75%) 71. (0.00001) RY*( 6) C 9 s( 0.19%)p44.39( 8.56%)d99.99( 91.25%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 1.23%)d80.38( 98.77%) 73. (0.00002) RY*( 8) C 9 s( 4.15%)p 0.09( 0.37%)d23.03( 95.48%) 74. (0.00001) RY*( 9) C 9 s( 1.25%)p 0.66( 0.83%)d78.28( 97.92%) 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 -0.0167 0.0227 -0.0366 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 -0.0241 -0.0392 -0.0042 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 -0.0251 0.0203 0.0330 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0165 -0.7159 -0.0143 -0.6231 -0.0001 -0.0027 -0.0718 -0.1304 -0.1452 0.2353 0.0147 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.4912 0.0131 0.5670 -0.0134 -0.5814 -0.0909 -0.0497 0.1037 0.0260 -0.2769 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0177 0.2454 0.0202 -0.2797 0.0346 -0.4801 -0.0424 -0.0727 0.0830 -0.0057 0.0576 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1909 0.0136 -0.3137 -0.0156 0.3579 -0.0267 0.6141 -0.0524 -0.0900 0.1027 -0.0069 0.0712 92. (0.00001) RY*( 5) C 13 s( 0.56%)p 2.54( 1.43%)d99.99( 98.01%) 93. (0.00001) RY*( 6) C 13 s( 1.73%)p 1.25( 2.16%)d55.57( 96.11%) 94. (0.00001) RY*( 7) C 13 s( 2.17%)p 1.66( 3.60%)d43.51( 94.24%) 95. (0.00001) RY*( 8) C 13 s( 0.01%)p 1.00( 5.45%)d17.35( 94.54%) 96. (0.00001) RY*( 9) C 13 s( 1.17%)p 6.45( 7.56%)d77.85( 91.27%) 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 0.0458 -0.0061 -0.0011 99. (0.00005) 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 -0.0132 -0.0432 -0.0096 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 -0.0058 0.0187 -0.0418 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 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.7778 -0.0313 0.0492 0.3787 0.4983 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 -0.0925 0.8185 0.5219 -0.0814 0.2061 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 0.0000 0.0000 -0.0005 0.0000 -0.0005 0.0007 0.0007 -0.0012 -0.0008 -0.0009 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.29( 94.22%) 0.0000 0.0000 0.0014 0.0000 -0.0046 -0.0551 -0.0013 -0.0152 0.0194 0.2327 -0.0474 -0.5201 0.8175 -0.0113 -0.0309 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0011 0.0000 0.0163 0.1948 0.0107 0.1276 0.0045 0.0546 -0.4306 0.0304 0.0068 0.8694 0.0125 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0009 0.0000 -0.0107 -0.1278 0.0169 0.2017 -0.0014 -0.0168 -0.4203 -0.1967 -0.1217 -0.2119 0.8168 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0110 0.0000 -0.0047 -0.0048 0.9708 0.0271 0.1198 -0.1991 -0.0472 0.0204 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9708 0.0000 -0.0043 0.0000 0.0111 0.0280 -0.0601 0.0267 -0.2032 0.1043 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0043 -0.0048 0.9710 0.0000 0.0047 0.1433 0.0290 0.0364 -0.0716 -0.1713 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3599 -0.0165 -0.3743 -0.0180 -0.6819 0.0100 0.0069 0.0148 -0.0113 -0.0021 -0.0111 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0072 0.0135 0.0173 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8480 0.0049 0.0738 -0.0259 -0.1002 -0.0003 0.0072 -0.0043 0.0009 -0.0185 0.0106 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0024 0.0028 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 0.1899 -0.0135 -0.4236 -0.0171 0.7205 -0.0148 0.0047 -0.0090 0.0143 0.0017 -0.0146 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0030 0.0147 -0.0175 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.3373 -0.0143 -0.8189 -0.0348 -0.0696 -0.0030 0.0246 0.0021 0.0051 -0.0248 -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 -0.0007 0.0000 0.3288 -0.0001 0.7981 -0.0001 0.0679 0.0000 0.0108 0.0009 0.0022 -0.0109 -0.0087 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 0.3551 -0.0118 -0.4125 0.0211 -0.6621 -0.0105 0.0094 0.0126 -0.0156 0.0018 -0.0056 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0079 0.0079 0.0202 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3341 0.0115 -0.7841 0.0000 -0.0901 0.0238 0.0147 0.0029 0.0070 -0.0119 -0.0104 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0073 0.0218 -0.0015 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8526 0.0095 0.0352 0.0132 -0.0798 -0.0208 -0.0004 -0.0004 -0.0004 -0.0197 0.0116 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0221 -0.0032 0.0058 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1848 0.0078 -0.4601 -0.0195 0.7371 0.0313 0.0076 -0.0121 0.0302 0.0079 -0.0216 ( 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 -0.1801 0.0000 0.4484 -0.0001 -0.7185 0.0001 0.0033 -0.0053 0.0133 0.0035 -0.0095 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1536 0.0238 -0.4464 0.0064 0.7153 -0.0095 0.0018 -0.0028 0.0175 0.0058 -0.0132 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0083 0.0113 -0.0183 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3022 -0.0212 -0.7995 0.0157 -0.0643 -0.0020 0.0101 0.0006 0.0025 -0.0173 -0.0109 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0120 0.0196 0.0021 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 0.3229 0.0208 -0.3976 0.0055 -0.6872 0.0153 0.0053 0.0096 -0.0154 0.0032 -0.0126 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0125 0.0101 0.0165 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8808 -0.0374 0.0504 0.0021 -0.1046 -0.0044 0.0040 -0.0082 0.0005 -0.0344 0.0195 ( 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 0.8584 -0.0001 -0.0492 0.0000 0.1020 0.0000 0.0017 -0.0036 0.0002 -0.0151 0.0085 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8474 0.0042 0.0371 0.0117 -0.1232 0.0233 -0.0002 -0.0089 0.0004 -0.0186 0.0099 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0228 -0.0030 -0.0005 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 -0.3397 0.0168 -0.7855 0.0016 -0.0470 -0.0203 0.0158 0.0000 -0.0011 -0.0118 -0.0116 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0066 0.0216 0.0048 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 0.1905 -0.0142 -0.4608 0.0205 0.6971 0.0088 0.0061 -0.0083 0.0181 0.0055 -0.0079 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0029 0.0093 -0.0209 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.3587 -0.0152 0.4093 0.0174 0.7022 0.0298 -0.0131 -0.0224 0.0256 -0.0017 0.0177 ( 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 0.3496 -0.0001 -0.3989 0.0001 -0.6844 0.0001 -0.0057 -0.0098 0.0112 -0.0008 0.0078 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.00 1.60 0.036 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.15 1.60 0.038 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 / 23. RY*( 2) C 1 1.06 1.60 0.037 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.91 1.60 0.034 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.23 1.60 0.040 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /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 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.73 1.60 0.031 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.55 1.60 0.027 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /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 2.62 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 / 23. RY*( 2) C 1 0.85 1.60 0.033 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.92 1.60 0.034 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.01 1.60 0.036 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /118. RY*( 9) N 17 0.76 11.08 0.082 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.61 11.08 0.073 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 /117. RY*( 8) N 17 0.87 11.08 0.088 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /116. RY*( 7) N 17 0.56 11.08 0.070 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 1.99119 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 66(v),88(v),133(v),125(v) 129(v),45(v),127(g),135(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 89(v),128(v),134(v),122(v) 23(v),67(v),131(g),123(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 44(v),22(v),132(v),121(v) 126(v),88(v),135(g),123(g) 127(g),89(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 124(v),120(v),130(v),67(v) 45(v),23(v),127(g),123(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 118(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 117(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69093 23. RY*( 2) C 1 0.00304 0.69094 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83217 26. RY*( 5) C 1 0.00002 1.91979 27. RY*( 6) C 1 0.00001 2.02172 28. RY*( 7) C 1 0.00001 2.01126 29. RY*( 8) C 1 0.00001 2.06676 30. RY*( 9) C 1 0.00001 2.12583 31. RY*( 10) C 1 0.00000 3.88484 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00005 2.16571 34. RY*( 3) H 2 0.00005 2.16434 35. RY*( 4) H 2 0.00000 2.77207 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15979 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16748 42. RY*( 3) H 4 0.00005 2.16257 43. RY*( 4) H 4 0.00000 2.77209 44. RY*( 1) C 5 0.00304 0.69100 45. RY*( 2) C 5 0.00304 0.69101 46. RY*( 3) C 5 0.00145 0.91451 47. RY*( 4) C 5 0.00027 0.83216 48. RY*( 5) C 5 0.00001 2.00581 49. RY*( 6) C 5 0.00001 1.92894 50. RY*( 7) C 5 0.00002 2.04687 51. RY*( 8) C 5 0.00001 2.15011 52. RY*( 9) C 5 0.00001 2.01351 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16718 56. RY*( 3) H 6 0.00005 2.16288 57. RY*( 4) H 6 0.00000 2.77205 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.16845 60. RY*( 3) H 7 0.00005 2.16162 61. RY*( 4) H 7 0.00000 2.77206 62. RY*( 1) H 8 0.00050 0.46987 63. RY*( 2) H 8 0.00005 2.16703 64. RY*( 3) H 8 0.00005 2.16305 65. RY*( 4) H 8 0.00000 2.77205 66. RY*( 1) C 9 0.00304 0.69098 67. RY*( 2) C 9 0.00304 0.69101 68. RY*( 3) C 9 0.00145 0.91445 69. RY*( 4) C 9 0.00027 0.83222 70. RY*( 5) C 9 0.00001 1.88947 71. RY*( 6) C 9 0.00001 1.87236 72. RY*( 7) C 9 0.00001 2.16065 73. RY*( 8) C 9 0.00002 2.10124 74. RY*( 9) C 9 0.00001 2.12145 75. RY*( 10) C 9 0.00000 3.88479 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00005 2.16080 78. RY*( 3) H 10 0.00006 2.16926 79. RY*( 4) H 10 0.00000 2.77205 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15980 83. RY*( 4) H 11 0.00000 2.77205 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.16956 86. RY*( 3) H 12 0.00005 2.16052 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69102 90. RY*( 3) C 13 0.00145 0.91452 91. RY*( 4) C 13 0.00027 0.83216 92. RY*( 5) C 13 0.00001 2.00048 93. RY*( 6) C 13 0.00001 1.93280 94. RY*( 7) C 13 0.00001 2.05847 95. RY*( 8) C 13 0.00001 2.14155 96. RY*( 9) C 13 0.00001 2.01186 97. RY*( 10) C 13 0.00000 3.88484 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16804 100. RY*( 3) H 14 0.00005 2.16203 101. RY*( 4) H 14 0.00000 2.77205 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00005 2.16648 104. RY*( 3) H 15 0.00005 2.16359 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00005 2.16722 108. RY*( 3) H 16 0.00005 2.16288 109. RY*( 4) H 16 0.00000 2.77202 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71271 112. RY*( 3) N 17 0.00062 1.57244 113. RY*( 4) N 17 0.00058 2.12395 114. RY*( 5) N 17 0.00058 2.12413 115. RY*( 6) N 17 0.00058 2.12407 116. RY*( 7) N 17 0.00022 0.79024 117. RY*( 8) N 17 0.00022 0.79014 118. RY*( 9) N 17 0.00022 0.79002 119. RY*( 10) N 17 0.00000 3.84402 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06144 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\10-F eb-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH3 )4]+ MO+NBO\\1,1\C,0,-0.584606,1.387186,-0.112807\H,0,-0.142354,1.8875 46,-0.974531\H,0,-1.664138,1.305787,-0.241261\H,0,-0.357338,1.941078,0 .798272\C,0,-0.307809,-0.779401,-1.255587\H,0,0.13204,-0.262385,-2.108 665\H,0,0.118191,-1.778718,-1.163947\H,0,-1.389562,-0.843749,-1.374695 \C,0,1.495899,0.097295,0.177852\H,0,1.707328,0.660958,1.086749\H,0,1.9 07945,-0.908866,0.257679\H,0,1.921518,0.607994,-0.686176\C,0,-0.603483 ,-0.705076,1.190542\H,0,-1.682871,-0.770461,1.052116\H,0,-0.174781,-1. 704798,1.263259\H,0,-0.376065,-0.134477,2.091216\N,0,0.000011,0.000011 ,-0.000002\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.181268\RMSD=2.2 83e-09\Dipole=0.0000252,0.0000002,0.0000159\Quadrupole=0.0001334,-0.00 00496,-0.0000838,0.0000708,0.0000332,-0.0000548\PG=C01 [X(C4H12N1)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 8.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:29:11 2015.