Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379208/Gau-18197.inp" -scrdir="/scratch/webmo-13362/379208/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18198. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------ C4H9(+1) tertiary cation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.46638 B2 1.46539 B3 1.09928 B4 1.0911 B5 1.10819 B6 1.46612 B7 1.09063 B8 1.10137 B9 1.10597 B10 1.09066 B11 1.10102 B12 1.10621 A1 119.92153 A2 110.98806 A3 114.55605 A4 106.14766 A5 120.04045 A6 114.53434 A7 109.81023 A8 107.51612 A9 114.58036 A10 110.11998 A11 107.13924 D1 -136.70314 D2 -9.03525 D3 111.04519 D4 -179.87335 D5 -177.11335 D6 -51.25046 D7 60.8245 D8 -173.10875 D9 -46.91956 D10 65.15537 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.466376 3 6 0 1.270065 0.000000 2.197331 4 1 0 1.238709 -0.703845 3.041148 5 1 0 2.151952 -0.155850 1.574054 6 1 0 1.346513 0.993467 2.682371 7 6 0 -1.269178 -0.002806 2.200334 8 1 0 -1.165271 0.047390 3.284840 9 1 0 -1.918763 0.803872 1.825744 10 1 0 -1.812684 -0.924892 1.921889 11 1 0 -0.984660 0.119004 -0.453682 12 1 0 0.706132 0.755106 -0.378738 13 1 0 0.444143 -0.959251 -0.325994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466376 0.000000 3 C 2.537977 1.465387 0.000000 4 H 3.358330 2.123607 1.099277 0.000000 5 H 2.670736 2.160273 1.091095 1.812919 0.000000 6 H 3.161517 2.068506 1.108190 1.738163 1.788304 7 C 2.540136 1.466122 2.539246 2.736407 3.481347 8 H 3.485725 2.160304 2.667542 2.530388 3.737922 9 H 2.767888 2.111163 3.309518 3.704059 4.189885 10 H 2.799090 2.085364 3.230268 3.257700 4.053486 11 H 1.090662 2.161097 3.482214 4.223066 3.745075 12 H 1.101022 2.115007 2.743052 3.756035 2.594924 13 H 1.106209 2.080870 2.823027 3.469037 2.678105 6 7 8 9 10 6 H 0.000000 7 C 2.840204 0.000000 8 H 2.750834 1.090629 0.000000 9 H 3.381092 1.101366 1.808031 0.000000 10 H 3.773455 1.105972 1.795024 1.734682 0.000000 11 H 4.004232 2.672000 3.743567 2.556830 2.723725 12 H 3.136445 3.335849 4.174304 3.428148 3.802593 13 H 3.698329 3.198842 4.079420 3.649919 3.185503 11 12 13 11 H 0.000000 12 H 1.808043 0.000000 13 H 1.794552 1.735062 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 -0.679825 1.298070 -0.006734 2 6 0 0.000786 -0.000775 -0.001266 3 6 0 -0.784904 -1.237675 0.010012 4 1 0 -0.362498 -1.966011 0.716772 5 1 0 -1.854666 -1.093902 0.169472 6 1 0 -0.631695 -1.709168 -0.981102 7 6 0 1.465634 -0.061816 -0.004270 8 1 0 1.876754 -1.070967 -0.049720 9 1 0 1.863725 0.566274 -0.816695 10 1 0 1.821709 0.442994 0.913091 11 1 0 -0.018741 2.156150 -0.134057 12 1 0 -1.484267 1.300957 -0.758475 13 1 0 -1.220471 1.386853 0.954264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2512999 8.2331079 4.4513427 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8481359268 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=5684201. 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) = -157.554207004 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0105 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51989 -10.40499 -10.40470 -10.40465 -1.06686 Alpha occ. eigenvalues -- -0.93096 -0.93056 -0.76212 -0.68016 -0.67992 Alpha occ. eigenvalues -- -0.67491 -0.60721 -0.60661 -0.59380 -0.58685 Alpha occ. eigenvalues -- -0.58655 Alpha virt. eigenvalues -- -0.32271 -0.10514 -0.05504 -0.05222 -0.04902 Alpha virt. eigenvalues -- -0.04634 -0.03159 -0.02961 -0.02001 0.00906 Alpha virt. eigenvalues -- 0.01453 0.09321 0.09639 0.29370 0.29521 Alpha virt. eigenvalues -- 0.32030 0.32292 0.38697 0.39349 0.46866 Alpha virt. eigenvalues -- 0.49121 0.49794 0.51152 0.55044 0.55556 Alpha virt. eigenvalues -- 0.64092 0.64598 0.66046 0.67914 0.71184 Alpha virt. eigenvalues -- 0.73360 0.73446 0.73614 0.76915 0.76976 Alpha virt. eigenvalues -- 0.99291 1.14960 1.15341 1.17867 1.18342 Alpha virt. eigenvalues -- 1.51771 1.60788 1.61007 1.67376 1.76709 Alpha virt. eigenvalues -- 1.79959 1.80293 1.88355 1.89454 2.00889 Alpha virt. eigenvalues -- 2.03281 2.12282 2.12521 2.16011 2.16600 Alpha virt. eigenvalues -- 2.32487 2.54884 2.55047 3.85550 4.03711 Alpha virt. eigenvalues -- 4.03806 4.21156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.51989 -10.40499 -10.40470 -10.40465 -1.06686 1 1 C 1S 0.00136 -0.01355 0.98980 0.07663 -0.09054 2 2S -0.00010 -0.00094 0.05035 0.00363 0.16963 3 2PX -0.00021 0.00005 0.00002 -0.00006 0.03055 4 2PY 0.00024 0.00010 -0.00044 -0.00001 -0.06770 5 2PZ 0.00004 -0.00001 0.00010 -0.00002 0.00274 6 3S 0.00327 0.00135 -0.01815 -0.00018 0.13312 7 3PX 0.00123 0.00041 -0.00029 -0.00006 -0.00062 8 3PY -0.00130 -0.00047 0.00185 -0.00058 -0.01120 9 3PZ -0.00021 0.00006 -0.00028 0.00013 0.00269 10 4XX -0.00020 0.00015 -0.00922 -0.00075 -0.00029 11 4YY -0.00040 0.00010 -0.00920 -0.00067 0.00566 12 4ZZ -0.00005 0.00002 -0.00924 -0.00086 -0.00257 13 4XY 0.00018 -0.00005 0.00002 0.00000 -0.00450 14 4XZ 0.00001 0.00000 0.00001 -0.00001 0.00005 15 4YZ 0.00000 0.00001 -0.00001 -0.00001 -0.00033 16 2 C 1S 0.99298 -0.00156 -0.00148 -0.00173 -0.16087 17 2S 0.04852 -0.00019 -0.00018 -0.00022 0.32867 18 2PX 0.00000 0.00019 0.00017 -0.00031 -0.00050 19 2PY 0.00000 0.00027 -0.00029 0.00001 -0.00028 20 2PZ 0.00000 -0.00003 0.00002 0.00001 0.00024 21 3S -0.01539 0.00370 0.00355 0.00417 0.21645 22 3PX -0.00004 -0.00197 -0.00203 0.00352 -0.00017 23 3PY 0.00004 -0.00320 0.00320 0.00004 0.00051 24 3PZ 0.00000 0.00004 -0.00001 -0.00004 0.00014 25 4XX -0.00882 -0.00024 -0.00017 -0.00050 0.00085 26 4YY -0.00882 -0.00036 -0.00041 -0.00019 0.00085 27 4ZZ -0.00919 -0.00009 -0.00009 -0.00011 -0.01618 28 4XY 0.00000 -0.00018 0.00014 0.00004 0.00003 29 4XZ 0.00001 0.00001 0.00000 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00015 31 3 C 1S 0.00137 0.99270 0.01254 0.01228 -0.09092 32 2S -0.00010 0.05048 0.00039 0.00037 0.17021 33 2PX -0.00010 0.00036 0.00002 -0.00010 0.04308 34 2PY -0.00030 0.00025 -0.00006 -0.00001 0.06079 35 2PZ -0.00004 -0.00015 0.00002 0.00000 -0.00434 36 3S 0.00329 -0.01818 0.00085 0.00091 0.13466 37 3PX 0.00056 -0.00139 0.00062 0.00017 0.00989 38 3PY 0.00170 -0.00122 0.00026 0.00057 0.00568 39 3PZ 0.00027 0.00041 -0.00011 -0.00005 -0.00423 40 4XX -0.00021 -0.00922 -0.00009 -0.00017 0.00073 41 4YY -0.00038 -0.00926 -0.00013 -0.00007 0.00455 42 4ZZ -0.00005 -0.00928 -0.00025 -0.00023 -0.00253 43 4XY -0.00019 0.00000 0.00004 0.00000 0.00525 44 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00043 45 4YZ 0.00000 -0.00002 0.00001 0.00000 -0.00035 46 4 H 1S -0.00010 0.00002 -0.00001 -0.00007 0.04197 47 2S 0.00021 0.00265 -0.00002 0.00007 0.00040 48 5 H 1S -0.00009 -0.00004 -0.00007 -0.00004 0.03977 49 2S -0.00030 0.00237 0.00029 0.00010 0.00299 50 6 H 1S -0.00013 0.00006 -0.00001 -0.00007 0.04515 51 2S 0.00060 0.00285 -0.00017 -0.00004 -0.00129 52 7 C 1S 0.00136 -0.01137 -0.07688 0.98981 -0.09038 53 2S -0.00011 -0.00083 -0.00416 0.05031 0.16928 54 2PX 0.00031 0.00005 0.00009 -0.00038 -0.07383 55 2PY 0.00007 0.00004 -0.00011 0.00021 0.00752 56 2PZ 0.00002 0.00000 0.00000 0.00007 0.00196 57 3S 0.00335 0.00135 0.00252 -0.01801 0.13334 58 3PX -0.00178 -0.00060 -0.00070 0.00167 -0.00955 59 3PY -0.00045 0.00044 -0.00004 -0.00067 0.00619 60 3PZ -0.00010 -0.00001 0.00002 -0.00017 0.00181 61 4XX -0.00048 0.00013 0.00074 -0.00922 0.00756 62 4YY -0.00012 0.00009 0.00068 -0.00921 -0.00215 63 4ZZ -0.00005 -0.00003 0.00061 -0.00926 -0.00260 64 4XY 0.00001 -0.00004 0.00005 -0.00002 -0.00072 65 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00022 66 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00011 67 8 H 1S -0.00010 -0.00007 -0.00003 -0.00005 0.03948 68 2S -0.00032 0.00023 -0.00010 0.00237 0.00295 69 9 H 1S -0.00011 -0.00001 -0.00007 0.00002 0.04242 70 2S 0.00033 -0.00016 -0.00027 0.00270 0.00010 71 10 H 1S -0.00013 -0.00001 -0.00009 0.00004 0.04411 72 2S 0.00049 -0.00017 -0.00022 0.00279 -0.00093 73 11 H 1S -0.00009 -0.00003 -0.00004 -0.00008 0.03952 74 2S -0.00032 0.00004 0.00234 0.00043 0.00303 75 12 H 1S -0.00011 -0.00008 0.00003 -0.00001 0.04249 76 2S 0.00027 0.00003 0.00268 0.00016 -0.00005 77 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0.01027 -0.00462 25 4XX -0.00322 0.06142 0.07602 -0.09266 -0.00544 26 4YY 0.00272 0.06142 -0.06569 0.08575 -0.00674 27 4ZZ 0.00079 -0.09897 -0.00861 0.00749 0.01701 28 4XY -0.00070 0.00065 0.09839 0.07840 -0.03571 29 4XZ -0.00361 -0.01731 0.09569 0.02783 0.56149 30 4YZ -0.00212 0.04433 0.04002 0.10080 0.35367 31 3 C 1S -0.00058 0.01214 0.02758 0.04204 -0.00871 32 2S 0.01830 0.16621 0.23213 0.31843 -0.05902 33 2PX 0.00168 -0.06146 0.01586 -0.03430 0.01000 34 2PY 0.01856 -0.03653 -0.04591 -0.08587 0.03677 35 2PZ -0.07493 0.02987 -0.02160 -0.01372 -0.00954 36 3S 0.02011 -0.69377 -1.15284 -1.86441 0.34112 37 3PX 0.03831 -0.56198 -0.50797 -0.57290 0.04321 38 3PY 0.04977 -0.06348 -0.44244 -0.76337 0.27240 39 3PZ -0.31204 0.08422 -0.01651 0.03654 -0.08494 40 4XX -0.18552 0.55997 -0.61549 0.35378 0.00839 41 4YY -0.10609 -0.26013 0.12057 -0.49313 -0.00389 42 4ZZ 0.27839 -0.32402 0.50334 0.16464 -0.01092 43 4XY 0.16328 -0.30789 -0.36530 -0.24030 0.22607 44 4XZ -0.25226 -0.10032 0.10528 -0.06919 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0.09075 65 4XZ -0.30644 -0.11590 0.09319 -0.04292 0.38152 66 4YZ -0.52018 -0.10183 0.07305 -0.08884 -0.06689 67 8 H 1S 0.03481 -0.48801 -0.39039 -0.23984 0.05892 68 2S -0.02871 0.08269 0.12617 0.18301 -0.04154 69 9 H 1S -0.38311 0.08159 0.25705 0.03312 0.01663 70 2S 0.05497 0.06462 -0.04646 -0.05255 0.00132 71 10 H 1S 0.35038 0.30544 0.16424 0.18159 -0.04219 72 2S -0.02665 0.02855 -0.00190 -0.13289 0.01863 73 11 H 1S -0.12094 -0.47535 -0.05276 0.44253 -0.13241 74 2S 0.02093 0.06847 0.10407 -0.20304 -0.00955 75 12 H 1S -0.36595 0.22142 0.03149 -0.19210 0.38269 76 2S 0.01801 0.08205 -0.06013 0.06849 -0.09051 77 13 H 1S 0.42748 0.15915 -0.01848 -0.25569 -0.23523 78 2S -0.06834 0.02966 -0.07401 0.06938 0.08389 71 72 73 74 75 V V V V V Eigenvalues -- 2.16600 2.32487 2.54884 2.55047 3.85550 1 1 C 1S -0.00245 0.04744 -0.04624 -0.00418 -0.19602 2 2S -0.00948 -0.02589 0.16881 0.09141 1.20647 3 2PX 0.00829 -0.11466 0.15812 0.05654 0.06015 4 2PY -0.01818 0.23331 -0.32033 -0.05982 -0.08616 5 2PZ 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0.36255 0.88355 -1.30071 26 4YY -0.03212 0.37673 -0.35733 -0.88220 -1.30221 27 4ZZ 0.03520 -0.99230 -0.00628 -0.00328 -1.34451 28 4XY -0.01025 -0.00640 1.02143 -0.41610 -0.00109 29 4XZ -0.35780 -0.00627 -0.00058 -0.00113 -0.00167 30 4YZ 0.56005 0.00014 0.00019 0.00050 -0.00211 31 3 C 1S -0.00593 0.04667 0.02775 -0.03760 -0.19412 32 2S -0.03908 -0.03285 -0.16487 0.10249 1.19340 33 2PX 0.03091 -0.14319 -0.12222 0.16087 0.04608 34 2PY 0.00873 -0.21425 -0.22021 0.21829 0.09511 35 2PZ 0.05066 -0.00265 0.00170 -0.00358 0.00786 36 3S 0.22188 -1.16677 -0.26903 0.73844 0.58175 37 3PX 0.18118 -0.12515 -0.27037 0.28336 -0.03394 38 3PY 0.04712 -0.62592 -0.21315 0.37911 -0.19111 39 3PZ 0.08861 -0.08107 0.01466 -0.03849 -0.04830 40 4XX -0.13207 -0.10876 0.40109 0.19824 -0.72505 41 4YY 0.15366 -0.26492 -0.49382 0.01123 -0.63379 42 4ZZ -0.02309 0.49356 0.15029 -0.26350 -0.75504 43 4XY 0.03716 -0.37900 -0.27176 0.53258 0.10241 44 4XZ 0.32308 0.02906 -0.03931 -0.04125 -0.00041 45 4YZ -0.08810 0.05281 0.02887 0.03204 0.00238 46 4 H 1S -0.21642 -0.06869 0.01611 0.11624 0.07289 47 2S 0.04472 0.03149 -0.03791 -0.03325 -0.21810 48 5 H 1S 0.15266 0.13420 -0.21681 -0.05210 0.08181 49 2S -0.01601 0.10655 -0.01319 0.08254 -0.16067 50 6 H 1S 0.09355 -0.17810 -0.02192 0.03939 0.06719 51 2S -0.04178 0.02394 -0.01616 -0.03251 -0.26087 52 7 C 1S 0.00176 0.04651 0.01976 0.04254 -0.19657 53 2S 0.00699 -0.02987 -0.00655 -0.19750 1.21108 54 2PX 0.00230 0.25673 0.10967 0.35149 -0.10464 55 2PY 0.00724 -0.01571 -0.02845 -0.01110 -0.00933 56 2PZ -0.04214 -0.00233 -0.00286 -0.00035 -0.00371 57 3S -0.02227 -1.16888 -0.52314 -0.58981 0.58516 58 3PX 0.07062 0.60719 0.24968 0.50761 0.18642 59 3PY 0.07231 0.23408 0.00548 -0.14398 0.07667 60 3PZ -0.14388 0.04026 -0.00145 -0.01137 0.02230 61 4XX -0.04032 -0.50885 -0.16382 -0.63629 -0.59059 62 4YY 0.02397 0.14446 0.01267 0.45636 -0.78812 63 4ZZ 0.02295 0.48319 0.17268 0.25878 -0.76633 64 4XY 0.06653 0.11923 0.46059 -0.09308 -0.00446 65 4XZ -0.51572 0.01235 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0.00000 -0.00005 -0.00034 -0.00413 -0.00010 78 2S -0.00009 -0.00055 -0.00437 -0.00872 -0.00351 76 77 78 76 2S 0.07690 77 13 H 1S -0.00342 0.20096 78 2S -0.00746 0.07778 0.07814 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67922 3 2PX 0.74152 4 2PY 0.70977 5 2PZ 0.72063 6 3S 0.68062 7 3PX 0.35865 8 3PY 0.25262 9 3PZ 0.38788 10 4XX 0.00212 11 4YY 0.00166 12 4ZZ 0.00487 13 4XY 0.00998 14 4XZ 0.00735 15 4YZ 0.00097 16 2 C 1S 1.99237 17 2S 0.77707 18 2PX 0.81468 19 2PY 0.81417 20 2PZ 0.23964 21 3S 0.53595 22 3PX 0.15473 23 3PY 0.15511 24 3PZ 0.19108 25 4XX 0.00060 26 4YY 0.00061 27 4ZZ -0.02467 28 4XY 0.01531 29 4XZ 0.00667 30 4YZ 0.00664 31 3 C 1S 1.99185 32 2S 0.67949 33 2PX 0.74739 34 2PY 0.70531 35 2PZ 0.71888 36 3S 0.68093 37 3PX 0.34957 38 3PY 0.26258 39 3PZ 0.38723 40 4XX 0.00727 41 4YY -0.00133 42 4ZZ 0.00513 43 4XY 0.00817 44 4XZ 0.00345 45 4YZ 0.00431 46 4 H 1S 0.50315 47 2S 0.23455 48 5 H 1S 0.51566 49 2S 0.24295 50 6 H 1S 0.49365 51 2S 0.23287 52 7 C 1S 1.99184 53 2S 0.67938 54 2PX 0.68808 55 2PY 0.76303 56 2PZ 0.72081 57 3S 0.68035 58 3PX 0.20872 59 3PY 0.40235 60 3PZ 0.38854 61 4XX -0.00127 62 4YY 0.00809 63 4ZZ 0.00466 64 4XY 0.00674 65 4XZ 0.00149 66 4YZ 0.00722 67 8 H 1S 0.51642 68 2S 0.24339 69 9 H 1S 0.50067 70 2S 0.23402 71 10 H 1S 0.49549 72 2S 0.23333 73 11 H 1S 0.51632 74 2S 0.24344 75 12 H 1S 0.50095 76 2S 0.23426 77 13 H 1S 0.49566 78 2S 0.23335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198702 0.387191 -0.055893 0.002830 -0.003390 0.000816 2 C 0.387191 4.729147 0.389195 -0.023540 -0.032872 -0.015173 3 C -0.055893 0.389195 5.196821 0.358685 0.376749 0.341561 4 H 0.002830 -0.023540 0.358685 0.435193 -0.018931 -0.014612 5 H -0.003390 -0.032872 0.376749 -0.018931 0.447710 -0.017129 6 H 0.000816 -0.015173 0.341561 -0.014612 -0.017129 0.433699 7 C -0.056243 0.389098 -0.055181 -0.003404 0.004089 -0.002632 8 H 0.004134 -0.032360 -0.003658 0.002038 0.000073 0.000698 9 H -0.003699 -0.021146 0.002486 0.000209 -0.000099 -0.000573 10 H -0.002522 -0.018040 0.001535 -0.000393 -0.000174 0.000246 11 H 0.376980 -0.032469 0.004109 -0.000106 0.000074 -0.000173 12 H 0.355977 -0.022287 -0.002965 0.000182 0.001545 -0.000520 13 H 0.344810 -0.016794 -0.003235 -0.000450 0.000957 0.000307 7 8 9 10 11 12 1 C -0.056243 0.004134 -0.003699 -0.002522 0.376980 0.355977 2 C 0.389098 -0.032360 -0.021146 -0.018040 -0.032469 -0.022287 3 C -0.055181 -0.003658 0.002486 0.001535 0.004109 -0.002965 4 H -0.003404 0.002038 0.000209 -0.000393 -0.000106 0.000182 5 H 0.004089 0.000073 -0.000099 -0.000174 0.000074 0.001545 6 H -0.002632 0.000698 -0.000573 0.000246 -0.000173 -0.000520 7 C 5.196280 0.376980 0.353909 0.346761 -0.003514 0.002546 8 H 0.376980 0.448349 -0.018561 -0.017701 0.000065 -0.000133 9 H 0.353909 -0.018561 0.434920 -0.014470 0.001790 -0.000364 10 H 0.346761 -0.017701 -0.014470 0.433179 0.000905 0.000184 11 H -0.003514 0.000065 0.001790 0.000905 0.448379 -0.018716 12 H 0.002546 -0.000133 -0.000364 0.000184 -0.018716 0.434255 13 H 0.001353 -0.000121 0.000288 -0.000690 -0.017569 -0.014499 13 1 C 0.344810 2 C -0.016794 3 C -0.003235 4 H -0.000450 5 H 0.000957 6 H 0.000307 7 C 0.001353 8 H -0.000121 9 H 0.000288 10 H -0.000690 11 H -0.017569 12 H -0.014499 13 H 0.434652 Mulliken charges: 1 1 C -0.549694 2 C 0.320050 3 C -0.550209 4 H 0.262299 5 H 0.241395 6 H 0.273485 7 C -0.550043 8 H 0.240197 9 H 0.265311 10 H 0.271180 11 H 0.240243 12 H 0.264795 13 H 0.270991 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226334 2 C 0.320050 3 C 0.226970 7 C 0.226645 Electronic spatial extent (au): = 325.0662 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0169 Y= 0.0128 Z= 0.0165 Tot= 0.0269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3554 YY= -17.4464 ZZ= -22.5659 XY= 0.0442 XZ= 0.1505 YZ= 0.3521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7671 YY= 1.6762 ZZ= -3.4434 XY= 0.0442 XZ= 0.1505 YZ= 0.3521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3917 YYY= -1.5224 ZZZ= 0.0986 XYY= -2.3947 XXY= 1.4781 XXZ= 0.1597 XZZ= -0.0636 YZZ= 0.1183 YYZ= -0.1793 XYZ= -0.5740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.7996 YYYY= -164.5526 ZZZZ= -38.0394 XXXY= 0.1074 XXXZ= 0.1323 YYYX= -0.1745 YYYZ= -0.8136 ZZZX= 0.6000 ZZZY= 2.3082 XXYY= -54.8375 XXZZ= -32.7903 YYZZ= -33.0118 XXYZ= -0.2855 YYXZ= -0.0850 ZZXY= 0.2632 N-N= 1.268481359268D+02 E-N=-6.094536418235D+02 KE= 1.559213828444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.519886 15.887683 2 O -10.404989 15.879460 3 O -10.404704 15.879511 4 O -10.404653 15.879342 5 O -1.066858 1.452275 6 O -0.930960 1.391898 7 O -0.930564 1.392764 8 O -0.762118 1.400245 9 O -0.680156 1.084695 10 O -0.679916 1.080051 11 O -0.674914 0.920130 12 O -0.607206 1.025147 13 O -0.606612 1.027523 14 O -0.593799 1.111702 15 O -0.586849 1.273697 16 O -0.586549 1.274569 17 V -0.322710 1.352676 18 V -0.105143 0.898545 19 V -0.055037 0.922235 20 V -0.052216 0.990821 21 V -0.049020 1.019950 22 V -0.046339 0.962166 23 V -0.031593 1.103845 24 V -0.029611 1.105408 25 V -0.020010 1.095933 26 V 0.009059 1.644364 27 V 0.014532 1.146088 28 V 0.093214 1.361393 29 V 0.096385 1.363201 30 V 0.293695 1.812298 31 V 0.295209 1.827621 32 V 0.320297 1.808939 33 V 0.322918 2.323883 34 V 0.386974 1.770879 35 V 0.393488 1.754709 36 V 0.468657 2.054664 37 V 0.491213 2.210288 38 V 0.497938 2.213420 39 V 0.511519 2.165296 40 V 0.550437 2.397363 41 V 0.555563 2.312539 42 V 0.640916 2.389918 43 V 0.645980 2.383909 44 V 0.660459 2.406757 45 V 0.679140 2.505951 46 V 0.711837 2.311332 47 V 0.733596 2.515495 48 V 0.734462 2.495596 49 V 0.736141 2.241151 50 V 0.769153 2.665097 51 V 0.769760 2.664041 52 V 0.992912 2.090320 53 V 1.149603 2.571867 54 V 1.153412 2.558961 55 V 1.178673 2.419264 56 V 1.183418 2.430352 57 V 1.517713 2.941813 58 V 1.607884 3.225906 59 V 1.610071 3.230028 60 V 1.673765 3.070178 61 V 1.767094 3.347654 62 V 1.799585 3.300103 63 V 1.802933 3.306925 64 V 1.883550 3.400517 65 V 1.894541 3.415480 66 V 2.008890 3.604420 67 V 2.032805 3.640550 68 V 2.122815 3.755408 69 V 2.125209 3.759199 70 V 2.160112 3.732696 71 V 2.166000 3.737167 72 V 2.324874 4.306476 73 V 2.548843 4.495464 74 V 2.550471 4.496422 75 V 3.855495 10.221044 76 V 4.037109 10.294698 77 V 4.038055 10.295213 78 V 4.211559 10.072978 Total kinetic energy from orbitals= 1.559213828444D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379208/Gau-18198.EIn" output file "/scratch/webmo-13362/379208/Gau-18198.EOu" message file "/scratch/webmo-13362/379208/Gau-18198.EMs" fchk file "/scratch/webmo-13362/379208/Gau-18198.EFC" mat. el file "/scratch/webmo-13362/379208/Gau-18198.EUF" Writing Wrt12E file "/scratch/webmo-13362/379208/Gau-18198.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3081 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H9(+1) tertiary cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.40467 2 C 1 s Val( 2s) 1.12752 -0.41960 3 C 1 s Ryd( 3s) 0.00049 1.07165 4 C 1 s Ryd( 4s) 0.00002 4.00637 5 C 1 px Val( 2p) 1.24906 -0.31208 6 C 1 px Ryd( 3p) 0.00357 0.44213 7 C 1 py Val( 2p) 1.13465 -0.28965 8 C 1 py Ryd( 3p) 0.00264 0.38611 9 C 1 pz Val( 2p) 1.25626 -0.32578 10 C 1 pz Ryd( 3p) 0.00018 0.41937 11 C 1 dxy Ryd( 3d) 0.00120 1.98482 12 C 1 dxz Ryd( 3d) 0.00120 1.91299 13 C 1 dyz Ryd( 3d) 0.00022 1.56967 14 C 1 dx2y2 Ryd( 3d) 0.00061 1.82059 15 C 1 dz2 Ryd( 3d) 0.00108 1.86086 16 C 2 s Cor( 1s) 2.00000 -10.51986 17 C 2 s Val( 2s) 0.97780 -0.40270 18 C 2 s Ryd( 3s) 0.00044 1.35690 19 C 2 s Ryd( 4s) 0.00000 3.42311 20 C 2 px Val( 2p) 1.05840 -0.27326 21 C 2 px Ryd( 3p) 0.00225 0.61942 22 C 2 py Val( 2p) 1.05778 -0.27339 23 C 2 py Ryd( 3p) 0.00226 0.61802 24 C 2 pz Val( 2p) 0.41133 -0.34820 25 C 2 pz Ryd( 3p) 0.00022 0.41300 26 C 2 dxy Ryd( 3d) 0.00114 2.09650 27 C 2 dxz Ryd( 3d) 0.00067 1.63464 28 C 2 dyz Ryd( 3d) 0.00066 1.63454 29 C 2 dx2y2 Ryd( 3d) 0.00114 2.09522 30 C 2 dz2 Ryd( 3d) 0.00052 1.92504 31 C 3 s Cor( 1s) 1.99999 -10.40495 32 C 3 s Val( 2s) 1.12759 -0.41984 33 C 3 s Ryd( 3s) 0.00049 1.07448 34 C 3 s Ryd( 4s) 0.00002 4.00339 35 C 3 px Val( 2p) 1.25033 -0.30612 36 C 3 px Ryd( 3p) 0.00377 0.46667 37 C 3 py Val( 2p) 1.13461 -0.29575 38 C 3 py Ryd( 3p) 0.00247 0.36322 39 C 3 pz Val( 2p) 1.25402 -0.32639 40 C 3 pz Ryd( 3p) 0.00020 0.41800 41 C 3 dxy Ryd( 3d) 0.00102 1.89628 42 C 3 dxz Ryd( 3d) 0.00077 1.64173 43 C 3 dyz Ryd( 3d) 0.00053 1.82667 44 C 3 dx2y2 Ryd( 3d) 0.00083 1.91410 45 C 3 dz2 Ryd( 3d) 0.00117 1.86858 46 H 4 s Val( 1s) 0.68036 -0.08945 47 H 4 s Ryd( 2s) 0.00044 0.47637 48 H 5 s Val( 1s) 0.70739 -0.07439 49 H 5 s Ryd( 2s) 0.00053 0.46946 50 H 6 s Val( 1s) 0.66059 -0.10745 51 H 6 s Ryd( 2s) 0.00036 0.47831 52 C 7 s Cor( 1s) 1.99999 -10.40462 53 C 7 s Val( 2s) 1.12757 -0.41957 54 C 7 s Ryd( 3s) 0.00049 1.07491 55 C 7 s Ryd( 4s) 0.00002 4.00436 56 C 7 px Val( 2p) 1.07550 -0.28455 57 C 7 px Ryd( 3p) 0.00194 0.33216 58 C 7 py Val( 2p) 1.30776 -0.31710 59 C 7 py Ryd( 3p) 0.00426 0.49579 60 C 7 pz Val( 2p) 1.25681 -0.32558 61 C 7 pz Ryd( 3p) 0.00018 0.41784 62 C 7 dxy Ryd( 3d) 0.00052 1.83313 63 C 7 dxz Ryd( 3d) 0.00009 1.67464 64 C 7 dyz Ryd( 3d) 0.00141 1.81767 65 C 7 dx2y2 Ryd( 3d) 0.00127 1.97027 66 C 7 dz2 Ryd( 3d) 0.00101 1.85409 67 H 8 s Val( 1s) 0.70875 -0.07335 68 H 8 s Ryd( 2s) 0.00053 0.47030 69 H 9 s Val( 1s) 0.67494 -0.09370 70 H 9 s Ryd( 2s) 0.00042 0.47794 71 H 10 s Val( 1s) 0.66479 -0.10284 72 H 10 s Ryd( 2s) 0.00037 0.47702 73 H 11 s Val( 1s) 0.70859 -0.07344 74 H 11 s Ryd( 2s) 0.00053 0.46954 75 H 12 s Val( 1s) 0.67607 -0.09297 76 H 12 s Ryd( 2s) 0.00042 0.47604 77 H 13 s Val( 1s) 0.66466 -0.10376 78 H 13 s Ryd( 2s) 0.00038 0.47866 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77869 1.99999 4.76749 0.01121 6.77869 C 2 0.48540 2.00000 3.50532 0.00929 5.51460 C 3 -0.77781 1.99999 4.76654 0.01127 6.77781 H 4 0.31920 0.00000 0.68036 0.00044 0.68080 H 5 0.29208 0.00000 0.70739 0.00053 0.70792 H 6 0.33905 0.00000 0.66059 0.00036 0.66095 C 7 -0.77882 1.99999 4.76763 0.01119 6.77882 H 8 0.29073 0.00000 0.70875 0.00053 0.70927 H 9 0.32464 0.00000 0.67494 0.00042 0.67536 H 10 0.33485 0.00000 0.66479 0.00037 0.66515 H 11 0.29089 0.00000 0.70859 0.00053 0.70911 H 12 0.32352 0.00000 0.67607 0.00042 0.67648 H 13 0.33496 0.00000 0.66466 0.00038 0.66504 ==================================================================== * Total * 1.00000 7.99998 23.95311 0.04691 32.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9997% of 8) Valence 23.95311 ( 99.8046% of 24) Natural Minimal Basis 31.95309 ( 99.8534% of 32) Natural Rydberg Basis 0.04691 ( 0.1466% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.64)3p( 0.01) C 2 [core]2s( 0.98)2p( 2.53) C 3 [core]2s( 1.13)2p( 3.64)3p( 0.01) H 4 1s( 0.68) H 5 1s( 0.71) H 6 1s( 0.66) C 7 [core]2s( 1.13)2p( 3.64)3p( 0.01) H 8 1s( 0.71) H 9 1s( 0.67) H 10 1s( 0.66) H 11 1s( 0.71) H 12 1s( 0.68) H 13 1s( 0.66) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 31.47753 0.52247 4 12 0 0 0 1 2 2 1.41 30.80627 1.19373 4 12 0 0 0 2 3 2 1.90 31.47753 0.52247 4 12 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 23.47755 ( 97.823% of 24) ================== ============================= Total Lewis 31.47753 ( 98.367% of 32) ----------------------------------------------------- Valence non-Lewis 0.49879 ( 1.559% of 32) Rydberg non-Lewis 0.02368 ( 0.074% of 32) ================== ============================= Total non-Lewis 0.52247 ( 1.633% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98823) BD ( 1) C 1- C 2 ( 48.45%) 0.6960* C 1 s( 28.32%)p 2.53( 71.60%)d 0.00( 0.09%) 0.0000 0.5319 -0.0174 0.0015 0.4133 0.0148 -0.7379 -0.0166 -0.0140 -0.0035 -0.0212 0.0003 -0.0005 -0.0155 -0.0129 ( 51.55%) 0.7180* C 2 s( 33.31%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 0.5771 -0.0002 0.0000 -0.3707 0.0008 0.7271 -0.0027 -0.0166 -0.0002 -0.0158 0.0005 -0.0003 -0.0122 -0.0130 6. (1.98834) BD ( 1) C 1- H 11 ( 64.54%) 0.8034* C 1 s( 26.49%)p 2.77( 73.44%)d 0.00( 0.08%) 0.0000 0.5146 0.0010 -0.0006 0.5266 -0.0235 0.6669 0.0071 -0.1082 -0.0004 0.0225 -0.0043 -0.0032 -0.0016 -0.0147 ( 35.46%) 0.5955* H 11 s(100.00%) 1.0000 0.0009 7. (1.93704) BD ( 1) C 1- H 12 ( 65.26%) 0.8078* C 1 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0000 0.4821 0.0056 -0.0004 -0.6157 0.0061 0.0134 0.0250 -0.6219 0.0028 0.0029 0.0233 0.0091 0.0128 0.0061 ( 34.74%) 0.5894* H 12 s(100.00%) 1.0000 0.0005 8. (1.91325) BD ( 1) C 1- H 13 ( 65.40%) 0.8087* C 1 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.09%) 0.0000 0.4685 0.0077 -0.0003 -0.4131 0.0006 0.0905 0.0233 0.7747 -0.0063 -0.0005 -0.0191 -0.0071 0.0058 0.0212 ( 34.60%) 0.5882* H 13 s(100.00%) 1.0000 0.0003 9. (1.98825) BD ( 1) C 2- C 3 ( 51.53%) 0.7178* C 2 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 -0.0001 0.0000 -0.4445 0.0022 -0.6841 0.0017 0.0262 0.0002 0.0185 -0.0006 -0.0008 -0.0075 -0.0129 ( 48.47%) 0.6962* C 3 s( 28.36%)p 2.52( 71.56%)d 0.00( 0.09%) 0.0000 0.5322 -0.0175 0.0014 0.4349 0.0076 0.7250 0.0208 0.0201 0.0044 0.0241 -0.0007 -0.0008 -0.0107 -0.0128 10. (1.98828) BD ( 1) C 2- C 7 ( 51.56%) 0.7180* C 2 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 0.5773 -0.0002 0.0000 0.8150 -0.0027 -0.0429 0.0008 -0.0100 -0.0002 -0.0028 -0.0003 0.0004 0.0197 -0.0129 ( 48.44%) 0.6960* C 7 s( 28.33%)p 2.53( 71.58%)d 0.00( 0.09%) 0.0000 0.5320 -0.0175 0.0014 -0.8456 -0.0220 0.0109 -0.0049 -0.0102 -0.0017 -0.0029 -0.0005 0.0003 0.0261 -0.0129 11. (1.94471) BD ( 1) C 3- H 4 ( 65.18%) 0.8074* C 3 s( 23.72%)p 3.21( 76.20%)d 0.00( 0.08%) 0.0000 0.4870 0.0048 -0.0004 0.3151 -0.0253 -0.5618 -0.0065 0.5886 -0.0021 -0.0138 0.0189 -0.0155 -0.0044 0.0034 ( 34.82%) 0.5900* H 4 s(100.00%) 1.0000 0.0006 12. (1.98648) BD ( 1) C 3- H 5 ( 64.57%) 0.8036* C 3 s( 26.37%)p 2.79( 73.55%)d 0.00( 0.08%) 0.0000 0.5136 0.0012 -0.0006 -0.8369 0.0057 0.1221 -0.0243 0.1400 0.0015 -0.0099 -0.0058 0.0030 0.0202 -0.0145 ( 35.43%) 0.5952* H 5 s(100.00%) 1.0000 0.0009 13. (1.90498) BD ( 1) C 3- H 6 ( 65.45%) 0.8090* C 3 s( 21.56%)p 3.63( 78.35%)d 0.00( 0.09%) 0.0000 0.4643 0.0083 -0.0003 0.0970 -0.0191 -0.3758 -0.0121 -0.7952 0.0069 -0.0034 -0.0144 0.0114 -0.0028 0.0238 ( 34.55%) 0.5878* H 6 s(100.00%) 1.0000 0.0001 14. (1.98846) BD ( 1) C 7- H 8 ( 64.54%) 0.8033* C 7 s( 26.50%)p 2.77( 73.42%)d 0.00( 0.08%) 0.0000 0.5148 0.0010 -0.0006 0.3133 0.0178 -0.7960 0.0168 -0.0434 -0.0012 -0.0126 0.0003 0.0018 -0.0190 -0.0152 ( 35.46%) 0.5955* H 8 s(100.00%) 1.0000 0.0009 15. (1.93464) BD ( 1) C 7- H 9 ( 65.28%) 0.8079* C 7 s( 23.12%)p 3.32( 76.80%)d 0.00( 0.08%) 0.0000 0.4808 0.0058 -0.0004 0.3156 0.0187 0.4713 -0.0168 -0.6675 0.0039 0.0090 -0.0043 -0.0244 -0.0069 0.0100 ( 34.72%) 0.5893* H 9 s(100.00%) 1.0000 0.0005 16. (1.91490) BD ( 1) C 7- H 10 ( 65.42%) 0.8088* C 7 s( 22.05%)p 3.53( 77.86%)d 0.00( 0.09%) 0.0000 0.4696 0.0076 -0.0003 0.2903 0.0196 0.3774 -0.0135 0.7425 -0.0057 0.0060 0.0033 0.0226 -0.0042 0.0177 ( 34.58%) 0.5880* H 10 s(100.00%) 1.0000 0.0002 ---------------- non-Lewis ---------------------------------------------------- 17. (0.41071) LV ( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0002 0.0002 0.0001 0.0137 0.0008 0.0296 -0.0027 0.9992 0.0228 0.0003 -0.0003 0.0000 0.0002 0.0002 18. (0.01498) BD*( 1) C 1- C 2 ( 51.55%) 0.7180* C 1 s( 28.32%)p 2.53( 71.60%)d 0.00( 0.09%) 0.0000 -0.5319 0.0174 -0.0015 -0.4133 -0.0148 0.7379 0.0166 0.0140 0.0035 0.0212 -0.0003 0.0005 0.0155 0.0129 ( 48.45%) -0.6960* C 2 s( 33.31%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 -0.5771 0.0002 0.0000 0.3707 -0.0008 -0.7271 0.0027 0.0166 0.0002 0.0158 -0.0005 0.0003 0.0122 0.0130 19. (0.00557) BD*( 1) C 1- H 11 ( 35.46%) 0.5955* C 1 s( 26.49%)p 2.77( 73.44%)d 0.00( 0.08%) 0.0000 -0.5146 -0.0010 0.0006 -0.5266 0.0235 -0.6669 -0.0071 0.1082 0.0004 -0.0225 0.0043 0.0032 0.0016 0.0147 ( 64.54%) -0.8034* H 11 s(100.00%) -1.0000 -0.0009 20. (0.00467) BD*( 1) C 1- H 12 ( 34.74%) 0.5894* C 1 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0000 -0.4821 -0.0056 0.0004 0.6157 -0.0061 -0.0134 -0.0250 0.6219 -0.0028 -0.0029 -0.0233 -0.0091 -0.0128 -0.0061 ( 65.26%) -0.8078* H 12 s(100.00%) -1.0000 -0.0005 21. (0.00411) BD*( 1) C 1- H 13 ( 34.60%) 0.5882* C 1 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.09%) 0.0000 -0.4685 -0.0077 0.0003 0.4131 -0.0006 -0.0905 -0.0233 -0.7747 0.0063 0.0005 0.0191 0.0071 -0.0058 -0.0212 ( 65.40%) -0.8087* H 13 s(100.00%) -1.0000 -0.0003 22. (0.01497) BD*( 1) C 2- C 3 ( 48.47%) 0.6962* C 2 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 -0.0001 0.0000 -0.4445 0.0022 -0.6841 0.0017 0.0262 0.0002 0.0185 -0.0006 -0.0008 -0.0075 -0.0129 ( 51.53%) -0.7178* C 3 s( 28.36%)p 2.52( 71.56%)d 0.00( 0.09%) 0.0000 0.5322 -0.0175 0.0014 0.4349 0.0076 0.7250 0.0208 0.0201 0.0044 0.0241 -0.0007 -0.0008 -0.0107 -0.0128 23. (0.01495) BD*( 1) C 2- C 7 ( 48.44%) 0.6960* C 2 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 0.5773 -0.0002 0.0000 0.8150 -0.0027 -0.0429 0.0008 -0.0100 -0.0002 -0.0028 -0.0003 0.0004 0.0197 -0.0129 ( 51.56%) -0.7180* C 7 s( 28.33%)p 2.53( 71.58%)d 0.00( 0.09%) 0.0000 0.5320 -0.0175 0.0014 -0.8456 -0.0220 0.0109 -0.0049 -0.0102 -0.0017 -0.0029 -0.0005 0.0003 0.0261 -0.0129 24. (0.00506) BD*( 1) C 3- H 4 ( 34.82%) 0.5900* C 3 s( 23.72%)p 3.21( 76.20%)d 0.00( 0.08%) 0.0000 -0.4870 -0.0048 0.0004 -0.3151 0.0253 0.5618 0.0065 -0.5886 0.0021 0.0138 -0.0189 0.0155 0.0044 -0.0034 ( 65.18%) -0.8074* H 4 s(100.00%) -1.0000 -0.0006 25. (0.00559) BD*( 1) C 3- H 5 ( 35.43%) 0.5952* C 3 s( 26.37%)p 2.79( 73.55%)d 0.00( 0.08%) 0.0000 -0.5136 -0.0012 0.0006 0.8369 -0.0057 -0.1221 0.0243 -0.1400 -0.0015 0.0099 0.0058 -0.0030 -0.0202 0.0145 ( 64.57%) -0.8036* H 5 s(100.00%) -1.0000 -0.0009 26. (0.00380) BD*( 1) C 3- H 6 ( 34.55%) 0.5878* C 3 s( 21.56%)p 3.63( 78.35%)d 0.00( 0.09%) 0.0000 -0.4643 -0.0083 0.0003 -0.0970 0.0191 0.3758 0.0121 0.7952 -0.0069 0.0034 0.0144 -0.0114 0.0028 -0.0238 ( 65.45%) -0.8090* H 6 s(100.00%) -1.0000 -0.0001 27. (0.00554) BD*( 1) C 7- H 8 ( 35.46%) 0.5955* C 7 s( 26.50%)p 2.77( 73.42%)d 0.00( 0.08%) 0.0000 -0.5148 -0.0010 0.0006 -0.3133 -0.0178 0.7960 -0.0168 0.0434 0.0012 0.0126 -0.0003 -0.0018 0.0190 0.0152 ( 64.54%) -0.8033* H 8 s(100.00%) -1.0000 -0.0009 28. (0.00482) BD*( 1) C 7- H 9 ( 34.72%) 0.5893* C 7 s( 23.12%)p 3.32( 76.80%)d 0.00( 0.08%) 0.0000 -0.4808 -0.0058 0.0004 -0.3156 -0.0187 -0.4713 0.0168 0.6675 -0.0039 -0.0090 0.0043 0.0244 0.0069 -0.0100 ( 65.28%) -0.8079* H 9 s(100.00%) -1.0000 -0.0005 29. (0.00402) BD*( 1) C 7- H 10 ( 34.58%) 0.5880* C 7 s( 22.05%)p 3.53( 77.86%)d 0.00( 0.09%) 0.0000 -0.4696 -0.0076 0.0003 -0.2903 -0.0196 -0.3774 0.0135 -0.7425 0.0057 -0.0060 -0.0033 -0.0226 0.0042 -0.0177 ( 65.42%) -0.8088* H 10 s(100.00%) -1.0000 -0.0002 30. (0.00360) RY ( 1) C 1 s( 0.25%)p99.99( 95.05%)d19.15( 4.71%) 0.0000 0.0071 0.0483 0.0084 -0.0255 -0.8602 -0.0167 -0.4579 -0.0002 -0.0067 0.1279 -0.0184 -0.0116 -0.1690 -0.0407 31. (0.00021) RY ( 2) C 1 s( 30.17%)p 2.07( 62.54%)d 0.24( 7.29%) 0.0000 -0.0114 0.5247 0.1621 0.0208 -0.3420 -0.0225 0.7115 -0.0056 0.0351 -0.1943 -0.0140 -0.0505 -0.1788 0.0211 32. (0.00016) RY ( 3) C 1 s( 0.26%)p99.99( 64.92%)d99.99( 34.83%) 0.0000 -0.0020 0.0403 0.0308 0.0001 0.0049 0.0033 -0.0070 -0.0137 -0.8055 -0.0860 -0.3868 0.4267 -0.0351 0.0894 33. (0.00006) RY ( 4) C 1 s( 38.44%)p 0.76( 29.35%)d 0.84( 32.21%) 34. (0.00002) RY ( 5) C 1 s( 2.44%)p 7.08( 17.23%)d32.99( 80.33%) 35. (0.00002) RY ( 6) C 1 s( 7.28%)p 1.37( 9.98%)d11.37( 82.74%) 36. (0.00000) RY ( 7) C 1 s( 31.59%)p 0.08( 2.55%)d 2.09( 65.86%) 37. (0.00000) RY ( 8) C 1 s( 66.84%)p 0.04( 2.56%)d 0.46( 30.59%) 38. (0.00000) RY ( 9) C 1 s( 0.36%)p28.68( 10.22%)d99.99( 89.43%) 39. (0.00000) RY (10) C 1 s( 22.38%)p 0.27( 5.95%)d 3.20( 71.67%) 40. (0.00231) RY ( 1) C 2 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) 0.0000 0.0002 0.0018 0.0004 -0.0048 -0.4720 0.0065 0.8593 0.0029 -0.0186 0.1461 -0.0127 0.0134 0.1291 0.0025 41. (0.00229) RY ( 2) C 2 s( 0.00%)p 1.00( 96.27%)d 0.04( 3.73%) 0.0000 -0.0001 0.0014 0.0011 0.0067 0.8595 0.0045 0.4730 0.0006 -0.0107 0.1236 -0.0158 -0.0115 -0.1472 0.0003 42. (0.00068) RY ( 3) C 2 s( 0.49%)p 0.26( 0.13%)d99.99( 99.38%) 0.0000 0.0020 0.0695 0.0072 0.0001 0.0137 -0.0026 0.0233 -0.0002 0.0232 -0.0725 0.6503 0.7484 -0.0351 0.0655 43. (0.00066) RY ( 4) C 2 s( 0.39%)p 0.21( 0.08%)d99.99( 99.53%) 0.0000 0.0007 0.0618 0.0095 -0.0032 0.0266 -0.0009 -0.0091 -0.0003 0.0026 -0.0717 -0.7526 0.6431 0.0971 0.0269 44. (0.00056) RY ( 5) C 2 s( 0.15%)p26.60( 4.08%)d99.99( 95.77%) 0.0000 0.0003 0.0390 0.0030 0.0101 -0.0832 0.0208 -0.1719 0.0000 -0.0617 0.9400 -0.0274 0.1073 -0.2482 0.0118 45. (0.00056) RY ( 6) C 2 s( 0.01%)p 1.00( 4.00%)d24.03( 96.00%) 0.0000 0.0001 0.0091 0.0006 -0.0207 0.1748 0.0101 -0.0875 0.0002 -0.0351 0.2500 0.0940 -0.0140 0.9426 0.0060 46. (0.00044) RY ( 7) C 2 s( 97.61%)p 0.00( 0.00%)d 0.02( 2.39%) 0.0000 -0.0025 0.9879 -0.0020 0.0000 -0.0012 -0.0006 0.0044 -0.0002 0.0042 -0.0289 0.0041 -0.0877 -0.0020 -0.1240 47. (0.00001) RY ( 8) C 2 s( 1.73%)p 0.08( 0.13%)d56.66( 98.14%) 48. (0.00000) RY ( 9) C 2 s( 2.76%)p35.00( 96.59%)d 0.24( 0.65%) 49. (0.00000) RY (10) C 2 s( 96.91%)p 0.03( 2.68%)d 0.00( 0.41%) 50. (0.00362) RY ( 1) C 3 s( 0.26%)p99.99( 95.04%)d18.44( 4.71%) 0.0000 0.0061 0.0493 0.0090 0.0274 0.8221 -0.0140 -0.5229 0.0009 0.0144 0.0836 -0.0228 0.0155 0.1947 -0.0375 51. (0.00021) RY ( 2) C 3 s( 20.36%)p 3.30( 67.17%)d 0.61( 12.47%) 0.0000 -0.0084 0.4319 0.1303 0.0091 -0.3932 0.0264 -0.5799 -0.0011 -0.4242 0.1856 -0.0925 -0.2788 -0.0547 -0.0313 52. (0.00015) RY ( 3) C 3 s( 8.93%)p 6.87( 61.36%)d 3.33( 29.72%) 0.0000 -0.0081 0.2801 0.1036 0.0020 -0.2211 0.0122 -0.2965 0.0151 0.6902 0.2142 0.1630 0.4509 -0.0732 0.1269 53. (0.00006) RY ( 4) C 3 s( 37.04%)p 0.80( 29.72%)d 0.90( 33.24%) 54. (0.00002) RY ( 5) C 3 s( 1.49%)p 8.48( 12.59%)d57.85( 85.92%) 55. (0.00002) RY ( 6) C 3 s( 9.84%)p 1.38( 13.57%)d 7.79( 76.60%) 56. (0.00000) RY ( 7) C 3 s( 30.88%)p 0.06( 1.76%)d 2.18( 67.36%) 57. (0.00000) RY ( 8) C 3 s( 21.36%)p 0.58( 12.42%)d 3.10( 66.22%) 58. (0.00000) RY ( 9) C 3 s( 54.18%)p 0.06( 3.39%)d 0.78( 42.43%) 59. (0.00000) RY (10) C 3 s( 15.67%)p 0.21( 3.33%)d 5.17( 81.00%) 60. (0.00044) RY ( 1) H 4 s(100.00%) -0.0006 1.0000 61. (0.00053) RY ( 1) H 5 s(100.00%) -0.0009 1.0000 62. (0.00036) RY ( 1) H 6 s(100.00%) -0.0001 1.0000 63. (0.00358) RY ( 1) C 7 s( 0.27%)p99.99( 95.01%)d17.55( 4.72%) 0.0000 0.0074 0.0506 0.0087 -0.0020 0.0344 0.0304 0.9736 -0.0009 -0.0098 -0.2104 0.0032 0.0094 -0.0290 -0.0447 64. (0.00020) RY ( 2) C 7 s( 23.66%)p 2.75( 65.10%)d 0.48( 11.24%) 0.0000 -0.0100 0.4650 0.1423 -0.0281 0.7344 -0.0076 -0.0482 0.0041 0.3294 -0.0437 -0.2182 -0.1008 0.2295 0.0099 65. (0.00017) RY ( 3) C 7 s( 5.48%)p12.19( 66.78%)d 5.07( 27.75%) 0.0000 -0.0058 0.2237 0.0684 -0.0115 0.3043 -0.0028 -0.0375 -0.0126 -0.7573 -0.0466 0.4988 0.1018 0.1163 0.0506 66. (0.00006) RY ( 4) C 7 s( 38.76%)p 0.71( 27.62%)d 0.87( 33.62%) 67. (0.00002) RY ( 5) C 7 s( 1.12%)p13.36( 14.97%)d74.89( 83.91%) 68. (0.00002) RY ( 6) C 7 s( 11.13%)p 0.87( 9.69%)d 7.11( 79.18%) 69. (0.00000) RY ( 7) C 7 s( 29.72%)p 0.05( 1.35%)d 2.32( 68.93%) 70. (0.00000) RY ( 8) C 7 s( 7.12%)p 2.09( 14.85%)d10.96( 78.03%) 71. (0.00000) RY ( 9) C 7 s( 66.72%)p 0.02( 1.56%)d 0.48( 31.72%) 72. (0.00000) RY (10) C 7 s( 16.02%)p 0.21( 3.42%)d 5.03( 80.56%) 73. (0.00053) RY ( 1) H 8 s(100.00%) -0.0009 1.0000 74. (0.00042) RY ( 1) H 9 s(100.00%) -0.0005 1.0000 75. (0.00037) RY ( 1) H 10 s(100.00%) -0.0002 1.0000 76. (0.00053) RY ( 1) H 11 s(100.00%) -0.0009 1.0000 77. (0.00042) RY ( 1) H 12 s(100.00%) -0.0005 1.0000 78. (0.00038) RY ( 1) H 13 s(100.00%) -0.0003 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. BD ( 1) C 1- C 2 89.8 297.7 90.7 298.8 1.5 91.1 117.0 1.0 7. BD ( 1) C 1- H 12 133.1 179.8 134.8 179.7 1.8 -- -- -- 8. BD ( 1) C 1- H 13 29.7 170.7 28.6 169.6 1.2 -- -- -- 9. BD ( 1) C 2- C 3 89.6 237.6 88.3 237.0 1.4 89.1 58.6 1.7 10. BD ( 1) C 2- C 7 90.1 357.6 -- -- -- 90.5 178.8 1.3 11. BD ( 1) C 3- H 4 50.0 300.1 48.1 300.1 1.9 -- -- -- 13. BD ( 1) C 3- H 6 153.4 288.0 154.2 286.7 1.0 -- -- -- 15. BD ( 1) C 7- H 9 137.5 57.6 139.3 57.4 1.7 -- -- -- 16. BD ( 1) C 7- H 10 34.0 54.8 32.7 54.1 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 4 0.76 1.06 0.025 5. BD ( 1) C 1- C 2 27. BD*( 1) C 7- H 8 1.31 1.08 0.034 5. BD ( 1) C 1- C 2 50. RY ( 1) C 3 1.24 1.39 0.037 5. BD ( 1) C 1- C 2 63. RY ( 1) C 7 1.19 1.39 0.036 6. BD ( 1) C 1- H 11 22. BD*( 1) C 2- C 3 3.52 0.90 0.050 7. BD ( 1) C 1- H 12 17. LV ( 1) C 2 11.44 0.34 0.055 7. BD ( 1) C 1- H 12 23. BD*( 1) C 2- C 7 2.26 0.90 0.040 8. BD ( 1) C 1- H 13 17. LV ( 1) C 2 18.51 0.33 0.070 8. BD ( 1) C 1- H 13 23. BD*( 1) C 2- C 7 1.40 0.90 0.032 9. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 11 1.31 1.08 0.034 9. BD ( 1) C 2- C 3 28. BD*( 1) C 7- H 9 0.62 1.05 0.023 9. BD ( 1) C 2- C 3 30. RY ( 1) C 1 1.18 1.39 0.036 9. BD ( 1) C 2- C 3 63. RY ( 1) C 7 1.20 1.39 0.037 10. BD ( 1) C 2- C 7 20. BD*( 1) C 1- H 12 0.65 1.05 0.023 10. BD ( 1) C 2- C 7 25. BD*( 1) C 3- H 5 1.31 1.08 0.034 10. BD ( 1) C 2- C 7 30. RY ( 1) C 1 1.21 1.39 0.037 10. BD ( 1) C 2- C 7 50. RY ( 1) C 3 1.18 1.39 0.036 11. BD ( 1) C 3- H 4 17. LV ( 1) C 2 9.45 0.34 0.050 11. BD ( 1) C 3- H 4 18. BD*( 1) C 1- C 2 2.48 0.90 0.042 11. BD ( 1) C 3- H 4 41. RY ( 2) C 2 0.52 1.38 0.024 12. BD ( 1) C 3- H 5 23. BD*( 1) C 2- C 7 3.49 0.90 0.050 12. BD ( 1) C 3- H 5 40. RY ( 1) C 2 0.76 1.39 0.029 13. BD ( 1) C 3- H 6 17. LV ( 1) C 2 20.74 0.33 0.074 13. BD ( 1) C 3- H 6 18. BD*( 1) C 1- C 2 1.16 0.90 0.029 14. BD ( 1) C 7- H 8 18. BD*( 1) C 1- C 2 3.55 0.90 0.051 14. BD ( 1) C 7- H 8 41. RY ( 2) C 2 0.72 1.39 0.028 15. BD ( 1) C 7- H 9 17. LV ( 1) C 2 12.31 0.34 0.057 15. BD ( 1) C 7- H 9 22. BD*( 1) C 2- C 3 2.13 0.90 0.039 16. BD ( 1) C 7- H 10 17. LV ( 1) C 2 17.63 0.33 0.068 16. BD ( 1) C 7- H 10 22. BD*( 1) C 2- C 3 1.53 0.90 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.40467 2. CR ( 1) C 2 2.00000 -10.51986 3. CR ( 1) C 3 1.99999 -10.40495 4. CR ( 1) C 7 1.99999 -10.40462 5. BD ( 1) C 1- C 2 1.98823 -0.81400 27(v),50(v),63(v),24(v) 6. BD ( 1) C 1- H 11 1.98834 -0.68492 22(v) 7. BD ( 1) C 1- H 12 1.93704 -0.68080 17(v),23(v) 8. BD ( 1) C 1- H 13 1.91325 -0.67881 17(v),23(v) 9. BD ( 1) C 2- C 3 1.98825 -0.81449 19(v),63(v),30(v),28(v) 10. BD ( 1) C 2- C 7 1.98828 -0.81415 25(v),30(v),50(v),20(v) 11. BD ( 1) C 3- H 4 1.94471 -0.68153 17(v),18(v),41(v) 12. BD ( 1) C 3- H 5 1.98648 -0.68506 23(v),40(v) 13. BD ( 1) C 3- H 6 1.90498 -0.67823 17(v),18(v) 14. BD ( 1) C 7- H 8 1.98846 -0.68482 18(v),41(v) 15. BD ( 1) C 7- H 9 1.93464 -0.68047 17(v),22(v) 16. BD ( 1) C 7- H 10 1.91490 -0.67898 17(v),22(v) ------ non-Lewis ---------------------------------- 17. LV ( 1) C 2 0.41071 -0.34520 18. BD*( 1) C 1- C 2 0.01498 0.21895 19. BD*( 1) C 1- H 11 0.00557 0.26972 20. BD*( 1) C 1- H 12 0.00467 0.23847 21. BD*( 1) C 1- H 13 0.00411 0.22244 22. BD*( 1) C 2- C 3 0.01497 0.22003 23. BD*( 1) C 2- C 7 0.01495 0.21968 24. BD*( 1) C 3- H 4 0.00506 0.24356 25. BD*( 1) C 3- H 5 0.00559 0.26833 26. BD*( 1) C 3- H 6 0.00380 0.21693 27. BD*( 1) C 7- H 8 0.00554 0.26982 28. BD*( 1) C 7- H 9 0.00482 0.23705 29. BD*( 1) C 7- H 10 0.00402 0.22379 30. RY ( 1) C 1 0.00360 0.57653 31. RY ( 2) C 1 0.00021 0.72848 32. RY ( 3) C 1 0.00016 0.93033 33. RY ( 4) C 1 0.00006 1.63781 34. RY ( 5) C 1 0.00002 1.61168 35. RY ( 6) C 1 0.00002 1.70419 36. RY ( 7) C 1 0.00000 1.59368 37. RY ( 8) C 1 0.00000 3.14429 38. RY ( 9) C 1 0.00000 1.54559 39. RY (10) C 1 0.00000 1.98032 40. RY ( 1) C 2 0.00231 0.70616 41. RY ( 2) C 2 0.00229 0.70073 42. RY ( 3) C 2 0.00068 1.63215 43. RY ( 4) C 2 0.00066 1.63719 44. RY ( 5) C 2 0.00056 1.99721 45. RY ( 6) C 2 0.00056 2.00032 46. RY ( 7) C 2 0.00044 1.42129 47. RY ( 8) C 2 0.00001 1.83755 48. RY ( 9) C 2 0.00000 0.50237 49. RY (10) C 2 0.00000 3.37113 50. RY ( 1) C 3 0.00362 0.57833 51. RY ( 2) C 3 0.00021 0.70281 52. RY ( 3) C 3 0.00015 0.95495 53. RY ( 4) C 3 0.00006 1.64094 54. RY ( 5) C 3 0.00002 1.70887 55. RY ( 6) C 3 0.00002 1.62916 56. RY ( 7) C 3 0.00000 1.57299 57. RY ( 8) C 3 0.00000 1.81833 58. RY ( 9) C 3 0.00000 2.93122 59. RY (10) C 3 0.00000 1.91380 60. RY ( 1) H 4 0.00044 0.47600 61. RY ( 1) H 5 0.00053 0.46893 62. RY ( 1) H 6 0.00036 0.47823 63. RY ( 1) C 7 0.00358 0.57661 64. RY ( 2) C 7 0.00020 0.73454 65. RY ( 3) C 7 0.00017 0.85926 66. RY ( 4) C 7 0.00006 1.67428 67. RY ( 5) C 7 0.00002 1.67522 68. RY ( 6) C 7 0.00002 1.68536 69. RY ( 7) C 7 0.00000 1.60003 70. RY ( 8) C 7 0.00000 1.56129 71. RY ( 9) C 7 0.00000 3.17077 72. RY (10) C 7 0.00000 1.91579 73. RY ( 1) H 8 0.00053 0.46977 74. RY ( 1) H 9 0.00042 0.47763 75. RY ( 1) H 10 0.00037 0.47689 76. RY ( 1) H 11 0.00053 0.46902 77. RY ( 1) H 12 0.00042 0.47575 78. RY ( 1) H 13 0.00038 0.47851 ------------------------------- Total Lewis 31.47753 ( 98.3673%) Valence non-Lewis 0.49879 ( 1.5587%) Rydberg non-Lewis 0.02368 ( 0.0740%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1792917 words of 99969461 available 4 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 4 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.52247, f(w)=0.96317 converged after 34 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.52247 0.05134 0.96317 0.96687 0.96687 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 1 1 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 75.16 2 4.49 C 2- C 3, ( C 3- H 6) 3 4.10 C 1- C 2, ( C 1- H 13) 4 3.99 C 2- C 7, ( C 7- H 10) 5 2.99 C 2- C 7, ( C 7- H 9) 6 2.90 C 1- C 2, ( C 1- H 12) 7 2.48 C 2- C 3, ( C 3- H 4) 8 0.55 C 2- C 3, ( C 2- C 7), ( C 3- H 5), C 7 9 0.48 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 10 0.47 ( C 1- C 2), C 2- C 7, ( C 7- H 8), C 1 11 0.43 C 2- C 3, ( C 2- C 7), ( C 3- H 5), H 5 12 0.43 ( C 1- C 2), C 2- C 7, ( C 7- H 8), H 8 13 0.43 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 14 0.20 ( C 1- C 2), C 2- C 3, ( C 3- H 6), C 1 15 0.19 ( C 2- C 3), C 2- C 7, ( C 7- H 10), C 3 16 0.19 ( C 2- C 3), C 2- C 7, ( C 7- H 9), C 3 17 0.18 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 18 0.16 C 1- C 2, ( C 1- H 13), ( C 2- C 7), C 7 19 0.16 C 1- C 2, ( C 1- H 12), ( C 2- C 7), C 7 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0086 1.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0694 0.0000 1.0705 0.0000 0.0000 0.0000 1.0696 0.0000 0.0000 c 0.9585 --- 0.9591 0.0000 0.0000 0.0000 0.9582 0.0000 0.0000 i 0.1110 --- 0.1114 0.0000 0.0000 0.0000 0.1114 0.0000 0.0000 3. C t 0.0000 1.0705 0.0086 0.9733 0.9902 0.9531 0.0000 0.0000 0.0000 c 0.0000 0.9591 --- 0.6777 0.7016 0.6585 0.0000 0.0000 0.0000 i 0.0000 0.1114 --- 0.2956 0.2886 0.2946 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6777 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2956 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9902 0.0000 0.0043 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7016 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2886 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6585 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2946 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.0696 0.0000 0.0000 0.0000 0.0000 0.0087 0.9910 0.9682 c 0.0000 0.9582 0.0000 0.0000 0.0000 0.0000 --- 0.7028 0.6724 i 0.0000 0.1114 0.0000 0.0000 0.0000 0.0000 --- 0.2881 0.2958 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 0.0043 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7028 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2881 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9682 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6724 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2958 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6627 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2955 0.0000 0.0000 11. H t 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.9909 0.9694 0.9573 c 0.0000 0.7027 0.6737 0.6625 i 0.0000 0.2882 0.2958 0.2949 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.9582 0.0000 0.0000 0.0000 c 0.6627 0.0000 0.0000 0.0000 i 0.2955 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0043 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9871 2.9973 0.9898 2. C 3.2095 2.8758 0.3337 3. C 3.9871 2.9970 0.9901 4. H 0.9733 0.6777 0.2956 5. H 0.9902 0.7016 0.2886 6. H 0.9531 0.6585 0.2946 7. C 3.9869 2.9961 0.9908 8. H 0.9910 0.7028 0.2881 9. H 0.9682 0.6724 0.2958 10. H 0.9582 0.6627 0.2955 11. H 0.9909 0.7027 0.2882 12. H 0.9694 0.6737 0.2958 13. H 0.9573 0.6625 0.2949 $NRTSTR STR ! Wgt = 75.16% BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END $END Maximum scratch memory used by NBO was 2087804 words (15.93 MB) Maximum scratch memory used by G09NBO was 39417 words (0.30 MB) Read Unf file /scratch/webmo-13362/379208/Gau-18198.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H9(+1) tertiary cation NAtoms= 13 NBasis= 78 NBsUse= 78 ICharg= 1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -157.554207004 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C4H9(1+)\BESSELMAN\23-May-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C4H9(+1) tertiary cation\\1,1\C\C,1,1.466376406\C,2,1.465386832,1,11 9.9215293\H,3,1.09927671,2,110.9880578,1,-136.7031438,0\H,3,1.09109514 5,2,114.5560492,1,-9.03525033,0\H,3,1.10818986,2,106.1476602,1,111.045 1923,0\C,2,1.46612205,1,120.040448,3,-179.8733453,0\H,7,1.090628565,2, 114.5343395,1,-177.1133465,0\H,7,1.101366217,2,109.8102277,1,-51.25045 87,0\H,7,1.105972086,2,107.5161204,1,60.82450279,0\H,1,1.090661958,2,1 14.5803634,3,-173.1087509,0\H,1,1.101022394,2,110.119981,3,-46.9195556 6,0\H,1,1.106209032,2,107.1392412,3,65.15537333,0\\Version=EM64L-G09Re vD.01\State=1-A\HF=-157.554207\RMSD=8.584e-09\Dipole=0.0035876,-0.0064 989,-0.0075212\Quadrupole=1.3231483,-2.5555166,1.2323683,0.2467157,-0. 0112135,0.1939891\PG=C01 [X(C4H9)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 10:15:54 2019.