Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-2261.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/Gauche/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2285. 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: EM64M-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %chk=gauche_3MO.chk ------------------------------------------- # hf/3-21g pop=(nbo,full) geom=connectivity ------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------- GUACHE 1,5 HEXADIENE- OPT ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05698 4.32589 -2.79599 H -2.27851 3.88255 -3.74429 H -2.84292 4.50438 -2.09218 C -0.46216 5.29943 -1.12149 C 0.96541 4.91088 -0.69411 H -1.1611 4.94804 -0.39149 H -0.53358 6.36415 -1.20014 H 1.03683 3.84617 -0.61546 H 1.18694 5.35423 0.25419 C 1.97137 5.41663 -1.74476 H 2.40045 6.3921 -1.64856 C 2.31317 4.62622 -2.79118 H 1.88409 3.65075 -2.88738 H 3.01211 4.97762 -3.52118 C -0.78099 4.66135 -2.48633 H 0.00494 4.48286 -3.19014 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056981 4.325895 -2.795988 2 1 0 -2.278506 3.882548 -3.744286 3 1 0 -2.842916 4.504383 -2.092178 4 6 0 -0.462161 5.299435 -1.121489 5 6 0 0.965413 4.910881 -0.694105 6 1 0 -1.161104 4.948037 -0.391491 7 1 0 -0.533580 6.364148 -1.200138 8 1 0 1.036832 3.846168 -0.615457 9 1 0 1.186938 5.354228 0.254194 10 6 0 1.971369 5.416631 -1.744758 11 1 0 2.400446 6.392099 -1.648556 12 6 0 2.313165 4.626219 -2.791176 13 1 0 1.884089 3.650750 -2.887377 14 1 0 3.012108 4.977616 -3.521175 15 6 0 -0.780991 4.661347 -2.486331 16 1 0 0.004944 4.482858 -3.190140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 3.490808 2.691159 0.000000 5 C 3.727598 4.569911 4.077159 1.540000 0.000000 6 H 2.640315 3.691218 2.432624 1.070000 2.148263 7 H 3.003658 3.959267 3.096368 1.070000 2.148263 8 H 3.815302 4.558768 4.203141 2.148263 1.070000 9 H 4.569911 5.492083 4.739981 2.148263 1.070000 10 C 4.303765 4.940947 4.912254 2.514809 1.540000 11 H 5.045241 5.708110 5.590449 3.109057 2.272510 12 C 4.380456 4.748148 5.204673 3.308098 2.509019 13 H 3.999526 4.256198 4.868841 3.367702 2.691159 14 H 5.162006 5.407361 6.045436 4.234691 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 2.425200 3.052261 2.272510 2.708485 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.468846 3.024610 0.000000 9 H 2.468846 2.468846 1.747303 0.000000 10 C 3.444314 2.732978 2.148263 2.148263 0.000000 11 H 4.043534 2.968226 3.067328 2.483995 1.070000 12 C 4.234691 3.695370 2.640315 3.327561 1.355200 13 H 4.145553 4.006798 2.432624 3.641061 2.105120 14 H 5.216465 4.458877 3.691218 4.210284 2.105120 15 C 2.148263 2.148263 2.732978 3.444314 2.948875 16 H 3.067328 2.790944 2.845902 3.744306 2.613022 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 C 3.717379 3.109335 2.878333 3.944430 0.000000 16 H 3.429302 2.346829 2.077319 3.065519 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.510009 -0.597307 0.023553 2 1 0 -2.904760 -1.587870 0.112191 3 1 0 -3.171476 0.243725 0.018250 4 6 0 -0.604119 1.017752 -0.209565 5 6 0 0.801395 1.068275 0.417792 6 1 0 -1.247009 1.704808 0.299893 7 1 0 -0.543037 1.286156 -1.243552 8 1 0 0.740313 0.799872 1.451779 9 1 0 1.196146 2.058838 0.329154 10 6 0 1.726676 0.079429 -0.315446 11 1 0 2.289863 0.403569 -1.165537 12 6 0 1.827623 -1.201293 0.115979 13 1 0 1.264438 -1.525432 0.966071 14 1 0 2.470513 -1.888348 -0.393479 15 6 0 -1.172265 -0.407918 -0.081993 16 1 0 -0.510798 -1.248949 -0.076688 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169758 2.2334483 1.7705371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050710430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723204. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676752128 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 1 1 C 1S -0.00244 -0.00392 -0.00244 -0.01049 -0.00285 2 2S -0.00090 -0.00419 -0.00088 -0.00194 -0.00056 3 2PX -0.00002 -0.00169 -0.00009 -0.00067 0.00013 4 2PY -0.00017 -0.00044 -0.00011 -0.00038 0.00016 5 2PZ -0.00001 0.00011 0.00022 0.00008 -0.00003 6 3S 0.00471 0.02790 0.00550 0.00346 0.00334 7 3PX 0.00258 0.01351 0.00339 0.00315 0.00190 8 3PY 0.00172 0.00598 0.00197 -0.00284 -0.00304 9 3PZ -0.00012 -0.00109 -0.00120 -0.00026 0.00024 10 2 H 1S 0.00000 -0.00066 -0.00001 -0.00055 -0.00037 11 2S 0.00072 0.00186 0.00103 0.00004 -0.00154 12 3 H 1S -0.00031 -0.00149 -0.00051 0.00028 0.00026 13 2S -0.00038 -0.00135 0.00034 0.00117 0.00117 14 4 C 1S -0.01968 -0.01299 -0.06242 0.98531 -0.02798 15 2S -0.00477 -0.00245 -0.00888 0.10469 -0.00201 16 2PX -0.00143 -0.00016 0.00060 0.00050 0.00005 17 2PY 0.00085 0.00009 0.00001 -0.00037 -0.00006 18 2PZ 0.00040 -0.00038 0.00013 0.00016 -0.00010 19 3S 0.00870 0.01372 0.02835 -0.09385 -0.00267 20 3PX 0.00655 -0.00755 0.01097 -0.00283 0.00085 21 3PY -0.00282 -0.00930 -0.00025 0.00737 0.00299 22 3PZ -0.00150 0.00246 0.00483 -0.00291 0.00080 23 5 C 1S 0.00055 -0.05463 0.98390 0.06185 0.03468 24 2S -0.00046 -0.00672 0.10456 0.00465 0.00275 25 2PX 0.00011 0.00068 -0.00004 -0.00085 -0.00045 26 2PY -0.00032 0.00062 -0.00047 0.00018 0.00077 27 2PZ -0.00042 0.00020 -0.00043 -0.00014 0.00016 28 3S 0.01154 0.00598 -0.09422 0.01307 -0.00186 29 3PX 0.00943 -0.00166 0.00254 -0.01225 0.00111 30 3PY -0.00732 -0.00139 0.00529 -0.00013 -0.00132 31 3PZ 0.00035 -0.00199 0.00632 -0.00398 -0.00131 32 6 H 1S -0.00007 -0.00107 -0.00115 0.00065 0.00009 33 2S 0.00323 -0.00055 -0.00135 0.01465 -0.00079 34 7 H 1S -0.00120 -0.00108 -0.00150 0.00070 0.00032 35 2S -0.00121 0.00337 -0.00027 0.01514 0.00012 36 8 H 1S -0.00116 -0.00063 0.00084 -0.00135 -0.00026 37 2S -0.00099 0.00068 0.01479 0.00200 0.00116 38 9 H 1S -0.00057 -0.00016 0.00073 -0.00089 -0.00003 39 2S 0.00077 0.00091 0.01444 0.00141 0.00133 40 10 C 1S 0.98702 0.00222 -0.00205 0.01904 0.00152 41 2S 0.09895 0.00022 -0.00112 -0.00062 -0.00323 42 2PX -0.00108 0.00025 -0.00041 0.00096 -0.00014 43 2PY -0.00020 0.00003 0.00018 -0.00056 0.00187 44 2PZ 0.00069 -0.00009 0.00002 -0.00019 -0.00078 45 3S -0.07682 -0.00037 0.01563 0.00720 0.02434 46 3PX 0.00622 0.00059 -0.00931 -0.00310 0.00104 47 3PY 0.00732 -0.00202 0.01112 0.00041 -0.01401 48 3PZ -0.01015 0.00026 0.00627 0.00247 0.00454 49 11 H 1S -0.00202 0.00014 -0.00067 -0.00009 -0.00101 50 2S 0.00942 0.00023 0.00165 0.00022 0.00134 51 12 C 1S -0.00258 0.01439 -0.03580 0.02614 0.98581 52 2S -0.00404 0.00237 -0.00464 0.00334 0.09713 53 2PX 0.00021 -0.00029 0.00048 -0.00053 -0.00060 54 2PY -0.00172 -0.00010 -0.00089 0.00001 0.00015 55 2PZ 0.00030 -0.00008 -0.00008 0.00016 -0.00024 56 3S 0.02871 -0.00400 0.00532 -0.00462 -0.07063 57 3PX -0.00446 0.00150 0.00010 0.00350 0.00248 58 3PY 0.01542 -0.00066 0.00349 -0.00271 -0.00843 59 3PZ -0.00088 0.00062 -0.00199 -0.00103 0.00332 60 13 H 1S -0.00165 0.00035 -0.00011 0.00086 -0.00087 61 2S -0.00161 -0.00038 0.00063 0.00038 0.01132 62 14 H 1S -0.00057 0.00009 -0.00027 -0.00035 -0.00155 63 2S 0.00267 0.00017 0.00105 -0.00119 0.01228 64 15 C 1S -0.00229 0.98548 0.05406 0.01546 -0.01262 65 2S 0.00007 0.09832 0.00475 -0.00011 -0.00038 66 2PX -0.00090 -0.00045 -0.00097 0.00022 -0.00028 67 2PY -0.00032 0.00057 -0.00049 -0.00014 -0.00080 68 2PZ 0.00031 0.00007 -0.00033 -0.00003 0.00020 69 3S -0.00571 -0.07742 -0.00762 0.01681 -0.00464 70 3PX 0.00310 0.00905 0.00462 0.00703 0.00113 71 3PY -0.00039 -0.00662 -0.00140 0.01669 0.00766 72 3PZ -0.00060 -0.00071 0.00075 -0.00094 -0.00111 73 16 H 1S -0.00047 -0.00220 -0.00035 -0.00102 -0.00076 74 2S 0.00066 0.01233 -0.00107 0.00405 0.00861 6 7 8 9 10 O O O O O Eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 1 1 C 1S 0.98676 -0.05047 0.11000 0.10699 0.09009 2 2S 0.09648 0.05814 -0.11923 -0.11436 -0.09418 3 2PX 0.00009 0.04031 -0.06985 -0.04867 0.00874 4 2PY 0.00002 0.01157 -0.01526 0.00101 0.02243 5 2PZ -0.00002 -0.00334 0.00586 0.00349 -0.00322 6 3S -0.07000 0.08239 -0.24234 -0.26090 -0.25684 7 3PX -0.00848 -0.00896 -0.01388 -0.01452 0.00199 8 3PY -0.00107 0.00090 0.00199 0.00348 0.01725 9 3PZ 0.00069 0.00192 0.00109 0.00243 -0.00261 10 2 H 1S -0.00151 0.02056 -0.05027 -0.06012 -0.07483 11 2S 0.01266 -0.00380 -0.00032 -0.01176 -0.02587 12 3 H 1S -0.00153 0.02391 -0.05450 -0.05519 -0.05853 13 2S 0.01252 -0.00099 -0.00805 -0.00977 -0.01902 14 4 C 1S 0.01005 -0.11553 0.06342 -0.09142 -0.11854 15 2S 0.00044 0.11191 -0.05607 0.08385 0.10065 16 2PX 0.00065 0.02470 0.04246 0.05020 -0.06821 17 2PY 0.00046 -0.02198 0.02878 0.03463 -0.00343 18 2PZ -0.00005 0.01399 0.00010 0.01288 -0.03354 19 3S -0.00048 0.28448 -0.18574 0.26687 0.43848 20 3PX -0.00089 -0.00409 -0.01348 0.01109 -0.00532 21 3PY -0.00112 -0.01083 0.00653 0.00051 -0.01484 22 3PZ -0.00024 0.00363 -0.00045 0.00513 -0.00927 23 5 C 1S 0.00284 -0.12152 -0.03879 -0.10244 0.11191 24 2S -0.00012 0.11550 0.03314 0.09262 -0.09618 25 2PX -0.00004 -0.01540 0.04623 -0.04471 -0.08914 26 2PY 0.00010 -0.02493 -0.02277 0.02982 -0.01148 27 2PZ 0.00014 -0.02278 -0.00438 -0.00590 -0.02839 28 3S 0.00105 0.30526 0.11931 0.30855 -0.40815 29 3PX -0.00084 0.00009 -0.00833 -0.00452 -0.01917 30 3PY -0.00035 -0.00847 -0.00511 -0.00156 0.00305 31 3PZ -0.00068 -0.01300 -0.01135 -0.00996 0.00245 32 6 H 1S -0.00021 0.05302 -0.03779 0.05098 0.08514 33 2S 0.00032 -0.00724 -0.00842 0.00585 0.02576 34 7 H 1S -0.00005 0.05548 -0.02986 0.05224 0.08698 35 2S 0.00013 -0.00732 0.00611 0.00592 0.02164 36 8 H 1S -0.00002 0.05965 0.02020 0.05322 -0.07863 37 2S 0.00006 -0.00431 0.00357 0.00234 -0.02176 38 9 H 1S -0.00009 0.05345 0.01874 0.06373 -0.09107 39 2S 0.00042 -0.00737 0.00150 0.01148 -0.03071 40 10 C 1S 0.00249 -0.10198 -0.11304 0.05781 0.03377 41 2S -0.00032 0.11278 0.11874 -0.05828 -0.03342 42 2PX 0.00031 -0.02655 0.00511 -0.04008 0.03026 43 2PY 0.00009 -0.01259 -0.05361 0.10554 -0.11075 44 2PZ -0.00010 0.02870 0.02384 -0.00124 -0.01440 45 3S 0.00086 0.19705 0.25939 -0.15701 -0.09352 46 3PX -0.00076 0.00001 -0.00605 0.00529 0.00417 47 3PY -0.00075 -0.01419 -0.01468 0.01287 -0.02894 48 3PZ 0.00052 0.00468 0.01472 -0.01051 -0.00607 49 11 H 1S 0.00003 0.04475 0.05626 -0.03147 -0.02839 50 2S 0.00039 0.00197 0.00875 -0.00802 -0.00944 51 12 C 1S 0.00302 -0.06989 -0.10310 0.11092 -0.08106 52 2S 0.00011 0.07580 0.11343 -0.11735 0.08194 53 2PX 0.00015 -0.01085 -0.00511 -0.00143 0.00757 54 2PY -0.00012 0.05144 0.06362 -0.03951 -0.02419 55 2PZ 0.00001 -0.01164 -0.01929 0.01952 -0.00731 56 3S -0.00059 0.14015 0.22007 -0.27410 0.24262 57 3PX -0.00026 -0.00859 0.00518 -0.00240 -0.00579 58 3PY -0.00018 0.00354 0.00362 -0.00926 -0.00161 59 3PZ 0.00017 -0.00120 -0.00626 0.01261 -0.00550 60 13 H 1S 0.00000 0.03322 0.05043 -0.05976 0.05654 61 2S -0.00019 0.00443 0.00463 -0.01509 0.02013 62 14 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0.24023 0.66861 0.15796 -0.09226 12 3 H 1S 0.03459 -0.04550 -0.57995 0.03568 0.07811 13 2S -0.06069 0.07301 0.84160 0.06947 -0.24240 14 4 C 1S 0.02027 -0.01779 0.04467 -0.03444 0.04589 15 2S -0.07563 0.02109 -0.18411 0.18146 -0.31344 16 2PX 0.06035 -0.19167 0.02895 -0.02864 0.22154 17 2PY -0.09816 0.12789 -0.31445 -0.02195 -0.40282 18 2PZ 0.31670 0.18370 -0.10329 -0.17369 0.11467 19 3S 0.22181 -0.09681 0.10597 -0.13495 0.17385 20 3PX -0.32286 -0.00879 0.04122 0.29675 -0.21164 21 3PY 0.13214 0.27310 0.47356 0.39943 1.01938 22 3PZ -0.25641 -0.10459 0.12744 0.32968 -0.18158 23 5 C 1S -0.02345 -0.00702 0.00337 0.07830 0.00411 24 2S 0.12964 0.00833 0.00174 -0.37473 -0.06803 25 2PX 0.00556 -0.24853 0.01898 -0.20812 -0.12253 26 2PY -0.05620 -0.10531 -0.13899 -0.36207 -0.25627 27 2PZ 0.27773 0.31033 -0.06741 -0.41014 0.01661 28 3S -0.16970 0.23413 -0.17275 0.18085 0.20491 29 3PX -0.21627 0.54447 -0.12777 0.27705 0.07402 30 3PY -0.11480 -0.21636 0.42699 0.34263 0.17534 31 3PZ -0.26334 -0.51342 0.17507 0.88574 0.11476 32 6 H 1S -0.18631 -0.57696 0.72611 -0.31793 0.30377 33 2S 0.12896 0.49643 -0.92199 0.12010 -0.72901 34 7 H 1S 0.52264 0.08613 0.17382 -0.25694 0.39749 35 2S -0.69777 -0.27353 -0.07555 0.36446 -0.64482 36 8 H 1S -0.32661 -0.39957 0.05237 0.53040 -0.18111 37 2S 0.44352 0.70029 -0.05937 -0.90776 0.19211 38 9 H 1S 0.03816 0.27770 -0.05465 0.82903 0.27856 39 2S 0.01703 -0.36742 -0.16818 -0.98990 -0.47624 40 10 C 1S 0.00424 0.02886 0.00805 -0.00862 -0.00618 41 2S -0.00641 -0.14706 -0.11533 -0.00667 -0.01143 42 2PX 0.09323 -0.27148 -0.16174 -0.00718 0.01181 43 2PY -0.40951 -0.01846 -0.10999 -0.29364 -0.16177 44 2PZ 0.31009 0.24511 0.07423 0.04150 0.10805 45 3S -0.60320 0.20349 0.32578 -0.24600 0.01868 46 3PX -0.12431 0.55643 -0.00299 -0.25824 -0.08956 47 3PY 1.05156 -0.17126 0.33451 1.08830 0.41683 48 3PZ -0.55646 -0.52353 0.09204 -0.20756 -0.38097 49 11 H 1S 0.23581 0.16724 0.22408 -0.04907 -0.13525 50 2S -0.58314 -0.56767 -0.27469 -0.14421 -0.08841 51 12 C 1S 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0.00214 0.14521 0.37937 1.02227 72 3PZ -0.29910 -0.13460 -0.06383 -0.06866 -0.02655 73 16 H 1S 0.07744 -0.02445 0.24778 -0.03205 -0.80525 74 2S -0.34059 -0.26209 -0.56527 0.02446 1.37831 66 67 68 69 70 V V V V V Eigenvalues -- 1.63423 1.67467 1.68899 1.74220 1.81891 1 1 C 1S 0.01692 0.00777 0.01903 0.02067 0.00496 2 2S -0.41781 -0.37542 -0.71721 -0.98578 -0.30615 3 2PX 0.08000 0.16169 0.05571 0.00270 -0.06565 4 2PY -0.19446 0.13245 -0.05223 0.17736 0.06695 5 2PZ -0.00130 0.02832 -0.01443 -0.00373 -0.00682 6 3S 0.10626 1.77181 0.77656 1.58487 0.46413 7 3PX -0.51849 0.17582 -0.28994 0.25590 0.33905 8 3PY 1.42046 0.32081 0.74473 -1.53291 -1.31771 9 3PZ -0.02915 -0.11869 0.00580 0.05136 0.07396 10 2 H 1S 0.54885 0.15707 0.32552 -0.32516 -0.32461 11 2S 0.09564 -0.26134 -0.17173 -0.84560 -0.41207 12 3 H 1S -0.30099 -0.09157 -0.11737 0.48041 0.33853 13 2S -0.59201 -0.33449 -0.51541 -0.01256 0.31150 14 4 C 1S -0.01059 -0.00090 -0.00058 0.02379 0.02371 15 2S -0.12872 -0.00231 -0.10001 -0.30869 -0.09129 16 2PX -0.28975 0.14655 -0.10453 0.11972 -0.01820 17 2PY -0.16680 0.08492 -0.14499 0.08443 0.09212 18 2PZ 0.05974 -0.09629 0.00814 0.04131 0.07568 19 3S 0.94949 0.08251 0.52428 -0.35347 -0.92902 20 3PX 0.65097 -1.15967 0.09679 0.11839 0.76884 21 3PY 0.27883 -0.54368 -0.02029 0.32835 0.65047 22 3PZ -0.18227 0.88398 -0.15009 -0.13689 -0.36963 23 5 C 1S 0.02315 -0.00458 -0.00360 0.01813 -0.01405 24 2S 0.00867 -0.17527 -0.17361 -0.14116 0.16023 25 2PX -0.04082 -0.24393 0.14292 -0.05376 -0.02240 26 2PY 0.25317 -0.37152 -0.17786 0.08306 -0.01176 27 2PZ -0.04785 0.15485 -0.08742 0.03828 -0.08422 28 3S -1.10577 0.99503 0.90981 -0.44917 0.33886 29 3PX -0.05919 0.82273 -0.06638 -0.14327 0.35552 30 3PY -0.51154 1.59783 -0.13057 0.20882 -0.52686 31 3PZ 0.61527 -1.47330 0.22875 0.07116 0.28572 32 6 H 1S 0.01447 -0.27725 0.12011 0.06946 0.15142 33 2S -0.01595 -0.11956 -0.10357 -0.09810 0.13183 34 7 H 1S -0.11289 0.31980 0.01726 0.10988 0.03640 35 2S -0.18121 0.27676 -0.17559 -0.26539 -0.28942 36 8 H 1S -0.11092 0.61993 -0.03071 0.10673 -0.17937 37 2S -0.10483 0.22129 -0.27332 -0.07221 -0.06060 38 9 H 1S 0.32729 -0.60695 0.10056 0.03103 0.04874 39 2S 0.13622 -0.62021 -0.16853 -0.08489 0.10063 40 10 C 1S 0.00125 -0.00077 0.00630 0.00683 -0.00609 41 2S 0.25572 0.18190 -0.74188 -0.22653 0.58856 42 2PX 0.11124 -0.04522 -0.24522 0.14758 -0.18880 43 2PY -0.09937 0.13155 0.11164 -0.10386 0.06091 44 2PZ -0.19185 -0.07806 0.24498 -0.11860 0.12148 45 3S -0.35450 -0.12370 1.42773 -0.01248 -0.39145 46 3PX -0.76144 -0.09413 1.32165 -0.82782 0.81027 47 3PY 0.63810 -1.41685 -0.35767 0.48505 -0.37477 48 3PZ 0.85269 0.72187 -1.38954 0.81306 -0.84271 49 11 H 1S 0.16740 0.34266 -0.44427 0.33218 -0.36342 50 2S 0.46192 0.36714 -0.91112 0.22008 -0.10124 51 12 C 1S -0.01752 -0.00151 -0.00258 0.00993 -0.01351 52 2S 0.42491 0.24807 -0.12549 -0.59524 1.25734 53 2PX -0.10615 0.04421 0.18324 -0.08262 -0.06111 54 2PY 0.08957 -0.18646 0.10387 0.01513 -0.00359 55 2PZ 0.11603 -0.04015 -0.08935 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-- 2.00629 2.09464 2.27816 2.54950 1 1 C 1S -0.00543 0.01323 -0.00381 -0.00749 2 2S -0.95285 0.81148 -0.17743 -0.07205 3 2PX -0.08196 -0.02679 0.00812 0.04888 4 2PY -0.09489 -0.00600 -0.01588 0.01070 5 2PZ 0.01435 0.00030 -0.02764 0.01257 6 3S 2.53689 -2.83559 0.55088 0.57363 7 3PX 0.82616 -0.82183 0.08689 0.10511 8 3PY 0.43919 -0.38031 0.38386 0.68638 9 3PZ -0.10560 0.06816 0.04899 -0.08950 10 2 H 1S -0.02376 0.02852 0.04989 0.10932 11 2S -0.05069 0.19939 0.03290 0.14379 12 3 H 1S -0.12673 0.15391 -0.08044 -0.16200 13 2S -0.31150 0.32915 -0.20481 -0.20325 14 4 C 1S 0.00194 0.03083 -0.00306 -0.11396 15 2S 1.05393 0.27070 -0.57070 -1.81112 16 2PX -0.11817 0.00906 -0.27272 -0.05864 17 2PY -0.03309 0.08380 0.06534 0.05635 18 2PZ 0.04858 0.08725 -0.00174 -0.01998 19 3S -1.73982 -1.24361 0.78238 5.34473 20 3PX 0.32763 0.54331 -0.20311 0.58371 21 3PY 0.06638 0.29024 -0.57349 -0.71200 22 3PZ -0.16331 -0.42194 -0.31369 0.40923 23 5 C 1S -0.01659 -0.02020 -0.07090 0.07686 24 2S 0.63739 0.04521 -1.67633 1.23837 25 2PX -0.00926 -0.02957 0.14650 0.13598 26 2PY -0.09642 -0.15295 0.00512 -0.09541 27 2PZ -0.10307 -0.06584 0.01789 -0.04432 28 3S -0.46092 0.62330 4.22363 -3.44116 29 3PX -0.09911 0.11884 0.35751 0.83387 30 3PY -0.14367 -0.09404 -0.71289 0.18007 31 3PZ 0.21867 0.19512 -0.19501 0.50371 32 6 H 1S 0.11077 0.18687 0.00771 -0.36204 33 2S 0.47711 0.29486 0.09568 -0.43161 34 7 H 1S -0.03510 0.08622 -0.09347 -0.41612 35 2S 0.38933 -0.19054 -0.20715 -0.39090 36 8 H 1S -0.13875 -0.05531 -0.35092 0.28451 37 2S 0.18912 -0.16587 -0.57144 0.21036 38 9 H 1S 0.01837 -0.02418 -0.25074 0.24417 39 2S 0.19571 -0.11104 -0.39408 0.28075 40 10 C 1S 0.00101 0.00954 0.04968 -0.00205 41 2S 0.88170 0.73107 1.08401 0.50419 42 2PX -0.11055 -0.07847 -0.09837 -0.17876 43 2PY -0.05460 -0.02120 -0.00096 0.08656 44 2PZ 0.10405 0.09130 0.09013 0.05680 45 3S -1.90791 -2.11493 -3.29200 -0.86622 46 3PX 0.22891 0.33189 1.16246 0.06586 47 3PY 0.86885 0.67728 -0.20940 0.61055 48 3PZ -0.58372 -0.70917 -1.21365 -0.19260 49 11 H 1S -0.07726 -0.04492 -0.01777 -0.04352 50 2S -0.01510 -0.06629 -0.15161 0.04626 51 12 C 1S -0.00518 -0.01458 -0.01349 -0.01794 52 2S -0.57496 -0.89139 -0.29477 -0.41618 53 2PX -0.01092 0.07987 -0.00499 0.10913 54 2PY -0.02423 -0.00687 0.08431 -0.06714 55 2PZ -0.01453 0.00079 -0.01290 -0.02599 56 3S 1.99752 2.45498 1.44413 1.22566 57 3PX -0.17962 -0.48436 -0.51301 -0.45945 58 3PY 0.69993 0.73862 0.51583 0.65265 59 3PZ -0.01136 0.05632 0.33752 0.04659 60 13 H 1S -0.10977 -0.20927 -0.21790 -0.18656 61 2S -0.24803 -0.30017 -0.29144 -0.04756 62 14 H 1S -0.01818 0.02483 0.09659 0.01155 63 2S -0.05466 -0.09608 0.01898 0.18081 64 15 C 1S -0.00977 -0.02642 0.01690 0.03971 65 2S 0.50053 -1.47108 0.48336 0.32085 66 2PX -0.14015 0.06784 0.00797 -0.14176 67 2PY 0.05058 -0.03733 0.10148 0.03540 68 2PZ 0.00347 0.00582 0.06260 -0.02150 69 3S -1.36929 3.94347 -1.31521 -1.76073 70 3PX 1.23572 -0.92856 -0.04655 0.18135 71 3PY 0.23795 0.43816 -0.74573 -1.55445 72 3PZ -0.05137 0.09534 -0.05649 0.10801 73 16 H 1S -0.07986 0.09221 0.03399 0.02356 74 2S 0.00179 -0.58658 -0.11756 -0.59456 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03569 2 2S 0.09694 0.11841 3 2PX -0.00369 0.01417 0.31688 4 2PY -0.00079 0.00197 0.00474 0.28993 5 2PZ 0.00006 -0.00095 -0.00848 -0.00436 0.21255 6 3S -0.36741 0.22661 -0.06432 -0.00735 0.00399 7 3PX -0.01175 -0.00200 0.17827 -0.00685 0.00230 8 3PY -0.00002 -0.00255 -0.01606 0.24602 0.00164 9 3PZ 0.00060 0.00058 0.00555 0.00173 0.25622 10 2 H 1S -0.06297 0.06036 -0.08083 -0.18821 0.01695 11 2S 0.00739 0.01813 -0.08180 -0.15257 0.01400 12 3 H 1S -0.06348 0.06019 -0.12994 0.15815 -0.00016 13 2S 0.00590 0.01891 -0.11750 0.12589 -0.00108 14 4 C 1S -0.00488 0.00248 0.00849 0.00818 -0.00080 15 2S 0.00195 -0.00269 -0.00616 -0.00645 0.00041 16 2PX -0.00931 0.01119 0.01731 0.01452 -0.00228 17 2PY -0.00790 0.00914 0.03096 0.00867 -0.00450 18 2PZ 0.00187 -0.00273 -0.00436 -0.00582 -0.02261 19 3S 0.02615 -0.02547 -0.06391 -0.04445 0.00631 20 3PX 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0.55488 68 2PZ 0.38185 69 3S 0.93648 70 3PX 0.34310 71 3PY 0.43684 72 3PZ 0.57705 73 16 H 1S 0.47783 74 2S 0.26798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.395432 0.400058 -0.084854 0.002572 0.000227 2 H 0.395432 0.467298 -0.019343 0.002626 -0.000077 0.000056 3 H 0.400058 -0.019343 0.469008 -0.001427 0.000010 0.001543 4 C -0.084854 0.002626 -0.001427 5.454203 0.238590 0.391913 5 C 0.002572 -0.000077 0.000010 0.238590 5.452833 -0.039045 6 H 0.000227 0.000056 0.001543 0.391913 -0.039045 0.484523 7 H -0.001183 -0.000061 0.000259 0.383575 -0.045897 -0.021920 8 H 0.000224 -0.000003 0.000006 -0.044586 0.392583 -0.001289 9 H -0.000046 0.000001 -0.000001 -0.042348 0.389766 -0.001685 10 C 0.000353 0.000003 -0.000008 -0.098249 0.282186 0.004044 11 H -0.000001 0.000000 0.000000 0.001051 -0.029946 -0.000031 12 C 0.000239 0.000009 -0.000004 0.001246 -0.090268 -0.000082 13 H 0.000071 0.000000 -0.000001 0.000337 -0.001637 -0.000012 14 H -0.000001 0.000000 0.000000 -0.000066 0.002470 0.000001 15 C 0.533945 -0.051971 -0.054636 0.278474 -0.086644 -0.045841 16 H -0.037175 -0.000871 0.001835 -0.031979 -0.002845 0.001719 7 8 9 10 11 12 1 C -0.001183 0.000224 -0.000046 0.000353 -0.000001 0.000239 2 H -0.000061 -0.000003 0.000001 0.000003 0.000000 0.000009 3 H 0.000259 0.000006 -0.000001 -0.000008 0.000000 -0.000004 4 C 0.383575 -0.044586 -0.042348 -0.098249 0.001051 0.001246 5 C -0.045897 0.392583 0.389766 0.282186 -0.029946 -0.090268 6 H -0.021920 -0.001289 -0.001685 0.004044 -0.000031 -0.000082 7 H 0.498790 0.003191 -0.001221 -0.001067 0.000496 0.000365 8 H 0.003191 0.481330 -0.021227 -0.045882 0.001593 -0.000395 9 H -0.001221 -0.021227 0.491407 -0.041960 -0.001477 0.002704 10 C -0.001067 -0.045882 -0.041960 5.314398 0.400334 0.520198 11 H 0.000496 0.001593 -0.001477 0.400334 0.440352 -0.039669 12 C 0.000365 -0.000395 0.002704 0.520198 -0.039669 5.248869 13 H 0.000022 0.001537 0.000026 -0.054743 0.001916 0.402259 14 H 0.000001 0.000054 -0.000055 -0.049547 -0.001310 0.394429 15 C -0.047190 -0.000737 0.003946 -0.010218 0.000035 -0.008251 16 H 0.001069 0.000623 0.000022 0.001800 0.000092 -0.000667 13 14 15 16 1 C 0.000071 -0.000001 0.533945 -0.037175 2 H 0.000000 0.000000 -0.051971 -0.000871 3 H -0.000001 0.000000 -0.054636 0.001835 4 C 0.000337 -0.000066 0.278474 -0.031979 5 C -0.001637 0.002470 -0.086644 -0.002845 6 H -0.000012 0.000001 -0.045841 0.001719 7 H 0.000022 0.000001 -0.047190 0.001069 8 H 0.001537 0.000054 -0.000737 0.000623 9 H 0.000026 -0.000055 0.003946 0.000022 10 C -0.054743 -0.049547 -0.010218 0.001800 11 H 0.001916 -0.001310 0.000035 0.000092 12 C 0.402259 0.394429 -0.008251 -0.000667 13 H 0.461584 -0.018301 -0.000752 -0.001373 14 H -0.018301 0.458660 0.000148 0.000296 15 C -0.000752 0.000148 5.327861 0.391795 16 H -0.001373 0.000296 0.391795 0.421471 Mulliken charges: 1 1 C -0.428676 2 H 0.206900 3 H 0.202700 4 C -0.448507 5 C -0.464651 6 H 0.225879 7 H 0.230769 8 H 0.232980 9 H 0.222150 10 C -0.221642 11 H 0.226565 12 C -0.430982 13 H 0.209068 14 H 0.213220 15 C -0.229963 16 H 0.254186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 4 C 0.008142 5 C -0.009521 10 C 0.004923 12 C -0.008693 15 C 0.024224 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3991 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050710430D+02 E-N=-9.779556015906D+02 KE= 2.311595870578D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.179972 15.875287 2 O -11.168846 15.875540 3 O -11.166571 15.880141 4 O -11.165279 15.879485 5 O -11.162640 15.871351 6 O -11.153920 15.871214 7 O -1.097557 1.354783 8 O -1.034527 1.502831 9 O -0.972310 1.467559 10 O -0.859967 1.401625 11 O -0.761282 1.212107 12 O -0.758647 1.187070 13 O -0.648560 1.000919 14 O -0.638784 0.995920 15 O -0.602864 1.063337 16 O -0.583646 1.121734 17 O -0.552584 1.099392 18 O -0.526520 1.162791 19 O -0.512513 1.178922 20 O -0.472513 1.248202 21 O -0.461977 1.253551 22 O -0.358710 1.030797 23 O -0.343629 1.045237 24 V 0.168011 1.116656 25 V 0.185784 1.112619 26 V 0.289369 0.907816 27 V 0.303367 0.989857 28 V 0.311317 0.967742 29 V 0.316787 1.038554 30 V 0.338533 0.999285 31 V 0.360734 1.067649 32 V 0.364979 1.074524 33 V 0.380075 1.193692 34 V 0.386473 1.071617 35 V 0.411963 1.328074 36 V 0.444999 1.569198 37 V 0.484902 1.417928 38 V 0.525759 1.397059 39 V 0.562774 1.384274 40 V 0.572698 1.420500 41 V 0.856916 1.992628 42 V 0.915357 2.154422 43 V 0.941097 2.139753 44 V 0.966415 2.161700 45 V 0.989807 2.382387 46 V 1.014433 2.821791 47 V 1.022535 2.685668 48 V 1.053581 2.893096 49 V 1.068431 2.476567 50 V 1.091162 2.852788 51 V 1.104205 2.567340 52 V 1.121923 2.636363 53 V 1.140897 2.749762 54 V 1.190796 2.877698 55 V 1.219806 2.774917 56 V 1.286250 2.861545 57 V 1.319648 3.232485 58 V 1.348588 3.225402 59 V 1.359485 3.173411 60 V 1.383275 3.021345 61 V 1.400052 3.164769 62 V 1.417887 3.096795 63 V 1.440503 3.173563 64 V 1.459012 3.161566 65 V 1.475434 3.110437 66 V 1.634227 2.762614 67 V 1.674673 2.722698 68 V 1.688990 2.860362 69 V 1.742203 2.953594 70 V 1.818906 3.101287 71 V 2.006288 3.378608 72 V 2.094636 3.307737 73 V 2.278158 3.363279 74 V 2.549499 3.565803 Total kinetic energy from orbitals= 2.311595870578D+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: GUACHE 1,5 HEXADIENE- OPT Storage needed: 17286 in NPA, 22391 in NBO ( 268434016 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99869 -10.99038 2 C 1 S Val( 2S) 1.03918 -0.21692 3 C 1 S Ryd( 3S) 0.00095 1.73469 4 C 1 px Val( 2p) 1.13398 -0.03872 5 C 1 px Ryd( 3p) 0.00467 0.93839 6 C 1 py Val( 2p) 1.22076 -0.02206 7 C 1 py Ryd( 3p) 0.00419 1.32850 8 C 1 pz Val( 2p) 1.03884 -0.07027 9 C 1 pz Ryd( 3p) 0.00239 1.02883 10 H 2 S Val( 1S) 0.78653 0.18175 11 H 2 S Ryd( 2S) 0.00066 0.91435 12 H 3 S Val( 1S) 0.79254 0.17450 13 H 3 S Ryd( 2S) 0.00075 0.92957 14 C 4 S Cor( 1S) 1.99880 -10.99948 15 C 4 S Val( 2S) 1.03128 -0.25340 16 C 4 S Ryd( 3S) 0.00042 2.27496 17 C 4 px Val( 2p) 1.08739 -0.05814 18 C 4 px Ryd( 3p) 0.00394 1.12946 19 C 4 py Val( 2p) 1.11784 -0.06359 20 C 4 py Ryd( 3p) 0.00169 1.05346 21 C 4 pz Val( 2p) 1.23108 -0.07587 22 C 4 pz Ryd( 3p) 0.00130 1.16035 23 C 5 S Cor( 1S) 1.99883 -11.00079 24 C 5 S Val( 2S) 1.02989 -0.25514 25 C 5 S Ryd( 3S) 0.00033 2.24486 26 C 5 px Val( 2p) 1.05662 -0.05673 27 C 5 px Ryd( 3p) 0.00135 1.04206 28 C 5 py Val( 2p) 1.19117 -0.07448 29 C 5 py Ryd( 3p) 0.00443 1.21112 30 C 5 pz Val( 2p) 1.19280 -0.07487 31 C 5 pz Ryd( 3p) 0.00236 1.14522 32 H 6 S Val( 1S) 0.75986 0.19061 33 H 6 S Ryd( 2S) 0.00133 0.97506 34 H 7 S Val( 1S) 0.75835 0.18921 35 H 7 S Ryd( 2S) 0.00157 0.97212 36 H 8 S Val( 1S) 0.75863 0.19044 37 H 8 S Ryd( 2S) 0.00157 0.97991 38 H 9 S Val( 1S) 0.76083 0.18996 39 H 9 S Ryd( 2S) 0.00122 0.96078 40 C 10 S Cor( 1S) 1.99870 -11.01355 41 C 10 S Val( 2S) 0.98391 -0.22130 42 C 10 S Ryd( 3S) 0.00112 1.85098 43 C 10 px Val( 2p) 1.02747 -0.04420 44 C 10 px Ryd( 3p) 0.00419 1.21543 45 C 10 py Val( 2p) 1.07849 -0.04680 46 C 10 py Ryd( 3p) 0.00496 1.05092 47 C 10 pz Val( 2p) 1.10531 -0.04315 48 C 10 pz Ryd( 3p) 0.00303 1.27935 49 H 11 S Val( 1S) 0.77216 0.19029 50 H 11 S Ryd( 2S) 0.00076 0.87766 51 C 12 S Cor( 1S) 1.99868 -10.99890 52 C 12 S Val( 2S) 1.04239 -0.23205 53 C 12 S Ryd( 3S) 0.00086 1.77239 54 C 12 px Val( 2p) 1.11694 -0.05978 55 C 12 px Ryd( 3p) 0.00339 1.21551 56 C 12 py Val( 2p) 1.13421 -0.05369 57 C 12 py Ryd( 3p) 0.00468 0.95008 58 C 12 pz Val( 2p) 1.14747 -0.05099 59 C 12 pz Ryd( 3p) 0.00333 1.17651 60 H 13 S Val( 1S) 0.78719 0.16614 61 H 13 S Ryd( 2S) 0.00067 0.97489 62 H 14 S Val( 1S) 0.78153 0.17817 63 H 14 S Ryd( 2S) 0.00063 0.90592 64 C 15 S Cor( 1S) 1.99872 -11.00103 65 C 15 S Val( 2S) 0.98119 -0.20546 66 C 15 S Ryd( 3S) 0.00098 1.82219 67 C 15 px Val( 2p) 1.14152 -0.04838 68 C 15 px Ryd( 3p) 0.00525 1.18715 69 C 15 py Val( 2p) 1.11114 -0.01161 70 C 15 py Ryd( 3p) 0.00393 1.38689 71 C 15 pz Val( 2p) 0.96536 -0.05008 72 C 15 pz Ryd( 3p) 0.00284 1.07974 73 H 16 S Val( 1S) 0.76620 0.20514 74 H 16 S Ryd( 2S) 0.00179 1.00607 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.44365 1.99869 4.43276 0.01220 6.44365 H 2 0.21281 0.00000 0.78653 0.00066 0.78719 H 3 0.20671 0.00000 0.79254 0.00075 0.79329 C 4 -0.47375 1.99880 4.46760 0.00735 6.47375 C 5 -0.47778 1.99883 4.47048 0.00847 6.47778 H 6 0.23881 0.00000 0.75986 0.00133 0.76119 H 7 0.24008 0.00000 0.75835 0.00157 0.75992 H 8 0.23981 0.00000 0.75863 0.00157 0.76019 H 9 0.23795 0.00000 0.76083 0.00122 0.76205 C 10 -0.20717 1.99870 4.19518 0.01330 6.20717 H 11 0.22708 0.00000 0.77216 0.00076 0.77292 C 12 -0.45196 1.99868 4.44102 0.01226 6.45196 H 13 0.21214 0.00000 0.78719 0.00067 0.78786 H 14 0.21785 0.00000 0.78153 0.00063 0.78215 C 15 -0.21093 1.99872 4.19921 0.01300 6.21093 H 16 0.23201 0.00000 0.76620 0.00179 0.76799 ======================================================================= * Total * 0.00000 11.99242 33.93004 0.07753 46.00000 Natural Population -------------------------------------------------------- Core 11.99242 ( 99.9369% of 12) Valence 33.93004 ( 99.7942% of 34) Natural Minimal Basis 45.92247 ( 99.8314% of 46) Natural Rydberg Basis 0.07753 ( 0.1686% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.39)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.79) C 4 [core]2S( 1.03)2p( 3.44)3p( 0.01) C 5 [core]2S( 1.03)2p( 3.44)3p( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) C 10 [core]2S( 0.98)2p( 3.21)3p( 0.01) H 11 1S( 0.77) C 12 [core]2S( 1.04)2p( 3.40)3p( 0.01) H 13 1S( 0.79) H 14 1S( 0.78) C 15 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 16 1S( 0.77) 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 45.76416 0.23584 6 17 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 15 -------------------------------------------------------- Core 11.99245 ( 99.937% of 12) Valence Lewis 33.77171 ( 99.329% of 34) ================== ============================ Total Lewis 45.76416 ( 99.487% of 46) ----------------------------------------------------- Valence non-Lewis 0.18501 ( 0.402% of 46) Rydberg non-Lewis 0.05083 ( 0.111% of 46) ================== ============================ Total non-Lewis 0.23584 ( 0.513% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98982) BD ( 1) C 1 - H 2 ( 60.66%) 0.7788* C 1 s( 31.36%)p 2.19( 68.64%) -0.0002 0.5600 -0.0092 -0.3254 -0.0211 -0.7584 0.0079 0.0691 0.0008 ( 39.34%) 0.6272* H 2 s(100.00%) 1.0000 0.0002 2. (1.99031) BD ( 1) C 1 - H 3 ( 60.40%) 0.7772* C 1 s( 31.14%)p 2.21( 68.86%) -0.0002 0.5580 -0.0096 -0.5287 -0.0215 0.6391 -0.0146 -0.0031 0.0025 ( 39.60%) 0.6293* H 3 s(100.00%) 1.0000 0.0007 3. (1.99058) BD ( 1) C 1 - C 15 ( 49.29%) 0.7021* C 1 s( 37.34%)p 1.68( 62.66%) 0.0002 0.6107 0.0223 0.7813 0.0507 0.1153 0.0046 0.0143 -0.0076 ( 50.71%) 0.7121* C 15 s( 37.31%)p 1.68( 62.69%) 0.0001 0.6106 0.0162 -0.7720 -0.0409 -0.0991 -0.0264 0.1368 0.0022 4. (1.98953) BD ( 2) C 1 - C 15 ( 51.87%) 0.7202* C 1 s( 0.21%)p99.99( 99.79%) 0.0000 -0.0458 -0.0020 0.0098 -0.0065 0.0529 -0.0027 0.9964 -0.0462 ( 48.13%) 0.6938* C 15 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0445 -0.0037 0.1303 -0.0011 0.0727 -0.0011 0.9870 -0.0406 5. (1.97854) BD ( 1) C 4 - C 5 ( 49.72%) 0.7051* C 4 s( 25.07%)p 2.99( 74.93%) 0.0005 0.5007 0.0046 0.7898 -0.0005 0.0313 0.0199 0.3523 0.0030 ( 50.28%) 0.7091* C 5 s( 25.31%)p 2.95( 74.69%) 0.0004 0.5031 0.0043 -0.7858 -0.0098 -0.0294 0.0190 -0.3579 0.0061 6. (1.98458) BD ( 1) C 4 - H 6 ( 61.96%) 0.7872* C 4 s( 25.34%)p 2.95( 74.66%) -0.0001 0.5033 -0.0038 -0.5236 0.0053 0.5519 0.0046 0.4094 -0.0143 ( 38.04%) 0.6168* H 6 s(100.00%) 1.0000 0.0006 7. (1.98118) BD ( 1) C 4 - H 7 ( 62.09%) 0.7880* C 4 s( 24.86%)p 3.02( 75.14%) 0.0000 -0.4986 0.0040 -0.0492 0.0128 -0.2140 -0.0122 0.8384 -0.0038 ( 37.91%) 0.6157* H 7 s(100.00%) -1.0000 -0.0011 8. (1.98523) BD ( 1) C 4 - C 15 ( 50.54%) 0.7109* C 4 s( 24.70%)p 3.05( 75.30%) 0.0003 0.4969 0.0052 -0.3151 -0.0123 -0.8053 0.0002 0.0717 -0.0061 ( 49.46%) 0.7033* C 15 s( 30.59%)p 2.27( 69.41%) 0.0000 0.5530 -0.0033 0.3256 0.0129 0.7632 -0.0022 -0.0744 -0.0037 9. (1.98643) BD ( 1) C 5 - H 8 ( 62.08%) 0.7879* C 5 s( 25.25%)p 2.96( 74.75%) -0.0001 0.5025 -0.0042 -0.0494 0.0092 -0.2220 0.0220 0.8338 0.0006 ( 37.92%) 0.6158* H 8 s(100.00%) 1.0000 0.0010 10. (1.98530) BD ( 1) C 5 - H 9 ( 61.91%) 0.7868* C 5 s( 24.91%)p 3.01( 75.09%) 0.0000 0.4991 -0.0033 0.3205 -0.0005 0.8019 -0.0064 -0.0681 0.0194 ( 38.09%) 0.6171* H 9 s(100.00%) 1.0000 0.0003 11. (1.98520) BD ( 1) C 5 - C 10 ( 50.10%) 0.7078* C 5 s( 24.46%)p 3.09( 75.54%) 0.0003 0.4946 0.0050 0.5262 0.0195 -0.5533 0.0061 -0.4146 0.0041 ( 49.90%) 0.7064* C 10 s( 31.22%)p 2.20( 68.78%) 0.0001 0.5587 -0.0065 -0.4840 0.0108 0.5508 0.0220 0.3866 -0.0117 12. (1.98677) BD ( 1) C 10 - H 11 ( 61.47%) 0.7840* C 10 s( 31.32%)p 2.19( 68.68%) -0.0003 0.5596 -0.0092 0.4256 -0.0035 0.2684 0.0028 -0.6585 0.0040 ( 38.53%) 0.6208* H 11 s(100.00%) 1.0000 0.0010 13. (1.99058) BD ( 1) C 10 - C 12 ( 50.58%) 0.7112* C 10 s( 37.35%)p 1.68( 62.65%) 0.0001 0.6109 0.0170 0.0139 0.0228 -0.7591 -0.0455 0.2181 -0.0007 ( 49.42%) 0.7030* C 12 s( 37.27%)p 1.68( 62.73%) 0.0002 0.6101 0.0212 -0.1009 0.0065 0.7302 0.0486 -0.2852 -0.0157 14. (1.98433) BD ( 2) C 10 - C 12 ( 48.20%) 0.6942* C 10 s( 0.10%)p99.99( 99.90%) 0.0000 0.0314 0.0048 0.7635 -0.0337 0.2136 -0.0127 0.6072 -0.0238 ( 51.80%) 0.7197* C 12 s( 0.12%)p99.99( 99.88%) 0.0000 0.0339 0.0044 0.7535 -0.0359 0.3028 -0.0086 0.5808 -0.0280 15. (1.98856) BD ( 1) C 12 - H 13 ( 60.64%) 0.7787* C 12 s( 31.30%)p 2.19( 68.70%) -0.0002 0.5594 -0.0106 -0.4252 0.0152 -0.2669 -0.0257 0.6588 0.0014 ( 39.36%) 0.6274* H 13 s(100.00%) 1.0000 0.0009 16. (1.98967) BD ( 1) C 12 - H 14 ( 60.91%) 0.7804* C 12 s( 31.36%)p 2.19( 68.64%) -0.0002 0.5600 -0.0074 0.4896 -0.0050 -0.5478 -0.0168 -0.3821 0.0135 ( 39.09%) 0.6252* H 14 s(100.00%) 1.0000 0.0002 17. (1.98509) BD ( 1) C 15 - H 16 ( 61.88%) 0.7867* C 15 s( 31.88%)p 2.14( 68.12%) -0.0003 0.5645 -0.0112 0.5282 -0.0049 -0.6342 0.0042 0.0023 -0.0029 ( 38.12%) 0.6174* H 16 s(100.00%) 1.0000 0.0014 18. (1.99870) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99880) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0003 0.0000 0.0003 0.0000 -0.0002 0.0000 20. (1.99883) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 21. (1.99870) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0003 0.0000 22. (1.99869) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 23. (1.99872) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 24. (0.00398) RY*( 1) C 1 s( 0.53%)p99.99( 99.47%) 0.0000 0.0007 0.0729 -0.0101 -0.0182 0.0146 0.9951 -0.0008 -0.0621 25. (0.00121) RY*( 2) C 1 s( 15.65%)p 5.39( 84.35%) 0.0000 -0.0082 0.3955 -0.0635 0.9089 -0.0090 -0.0199 0.0021 -0.1133 26. (0.00004) RY*( 3) C 1 s( 1.17%)p84.80( 98.83%) 27. (0.00002) RY*( 4) C 1 s( 82.59%)p 0.21( 17.41%) 28. (0.00066) RY*( 1) H 2 s(100.00%) -0.0002 1.0000 29. (0.00075) RY*( 1) H 3 s(100.00%) -0.0007 1.0000 30. (0.00392) RY*( 1) C 4 s( 0.34%)p99.99( 99.66%) 0.0000 -0.0086 0.0577 -0.0048 -0.9463 0.0102 0.0631 0.0137 0.3111 31. (0.00112) RY*( 2) C 4 s( 2.40%)p40.67( 97.60%) 0.0000 0.0170 0.1540 0.0136 -0.0722 0.0072 -0.9840 -0.0014 -0.0481 32. (0.00073) RY*( 3) C 4 s( 4.44%)p21.55( 95.56%) 0.0000 -0.0112 0.2103 0.0090 -0.2861 0.0019 0.0992 -0.0051 -0.9294 33. (0.00028) RY*( 4) C 4 s( 92.87%)p 0.08( 7.13%) 0.0000 -0.0007 0.9637 -0.0078 0.1307 0.0050 0.1318 -0.0034 0.1919 34. (0.00499) RY*( 1) C 5 s( 1.21%)p81.36( 98.79%) 0.0000 0.0102 0.1097 -0.0096 -0.2301 -0.0207 -0.8003 0.0116 0.5420 35. (0.00094) RY*( 2) C 5 s( 0.04%)p99.99( 99.96%) 0.0000 0.0146 -0.0143 -0.0168 0.6019 0.0073 -0.5600 0.0007 -0.5687 36. (0.00035) RY*( 3) C 5 s( 12.90%)p 6.75( 87.10%) 0.0000 0.0182 0.3587 0.0126 -0.6998 -0.0018 -0.1542 0.0034 -0.5977 37. (0.00017) RY*( 4) C 5 s( 85.91%)p 0.16( 14.09%) 0.0000 -0.0090 0.9268 -0.0023 0.3074 0.0082 0.1457 0.0047 0.1584 38. (0.00133) RY*( 1) H 6 s(100.00%) -0.0006 1.0000 39. (0.00157) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 40. (0.00157) RY*( 1) H 8 s(100.00%) -0.0010 1.0000 41. (0.00122) RY*( 1) H 9 s(100.00%) -0.0003 1.0000 42. (0.00346) RY*( 1) C 10 s( 0.30%)p99.99( 99.70%) 0.0000 0.0197 0.0508 -0.0147 -0.7864 -0.0190 0.2283 0.0073 0.5708 43. (0.00257) RY*( 2) C 10 s( 0.54%)p99.99( 99.46%) 0.0000 -0.0117 0.0726 -0.0053 0.1623 0.0466 -0.8174 0.0037 0.5458 44. (0.00170) RY*( 3) C 10 s( 17.75%)p 4.63( 82.25%) 0.0000 -0.0015 0.4213 -0.0336 -0.5262 0.0119 -0.4541 -0.0267 -0.5809 45. (0.00042) RY*( 4) C 10 s( 81.42%)p 0.23( 18.58%) 0.0000 -0.0015 0.9023 0.0135 0.2767 0.0116 0.2661 0.0005 0.1953 46. (0.00077) RY*( 1) H 11 s(100.00%) -0.0010 1.0000 47. (0.00396) RY*( 1) C 12 s( 0.71%)p99.99( 99.29%) 0.0000 0.0050 0.0838 -0.0120 -0.6504 -0.0034 0.3165 0.0139 0.6851 48. (0.00103) RY*( 2) C 12 s( 11.69%)p 7.55( 88.31%) 0.0000 -0.0068 0.3418 0.0018 0.0212 -0.0608 0.8422 0.0210 -0.4114 49. (0.00013) RY*( 3) C 12 s( 4.34%)p22.02( 95.66%) 0.0000 0.0062 0.2084 -0.0376 -0.7263 -0.0093 -0.3390 -0.0252 -0.5586 50. (0.00002) RY*( 4) C 12 s( 83.21%)p 0.20( 16.79%) 51. (0.00067) RY*( 1) H 13 s(100.00%) -0.0009 1.0000 52. (0.00063) RY*( 1) H 14 s(100.00%) -0.0002 1.0000 53. (0.00366) RY*( 1) C 15 s( 0.06%)p99.99( 99.94%) 0.0000 0.0253 0.0015 -0.0394 0.8644 -0.0137 0.5000 0.0096 0.0174 54. (0.00314) RY*( 2) C 15 s( 0.36%)p99.99( 99.64%) 0.0000 -0.0027 0.0597 0.0035 0.4997 -0.0102 -0.8640 0.0002 0.0041 55. (0.00153) RY*( 3) C 15 s( 4.78%)p19.92( 95.22%) 0.0000 -0.0003 0.2186 0.0145 -0.0234 0.0038 0.0063 0.0387 0.9746 56. (0.00048) RY*( 4) C 15 s( 94.82%)p 0.05( 5.18%) 0.0000 -0.0018 0.9738 0.0171 -0.0261 -0.0030 0.0513 -0.0075 -0.2193 57. (0.00179) RY*( 1) H 16 s(100.00%) -0.0014 1.0000 58. (0.00602) BD*( 1) C 1 - H 2 ( 39.34%) 0.6272* C 1 s( 31.36%)p 2.19( 68.64%) 0.0002 -0.5600 0.0092 0.3254 0.0211 0.7584 -0.0079 -0.0691 -0.0008 ( 60.66%) -0.7788* H 2 s(100.00%) -1.0000 -0.0002 59. (0.00729) BD*( 1) C 1 - H 3 ( 39.60%) 0.6293* C 1 s( 31.14%)p 2.21( 68.86%) 0.0002 -0.5580 0.0096 0.5287 0.0215 -0.6391 0.0146 0.0031 -0.0025 ( 60.40%) -0.7772* H 3 s(100.00%) -1.0000 -0.0007 60. (0.00891) BD*( 1) C 1 - C 15 ( 50.71%) 0.7121* C 1 s( 37.34%)p 1.68( 62.66%) 0.0002 0.6107 0.0223 0.7813 0.0507 0.1153 0.0046 0.0143 -0.0076 ( 49.29%) -0.7021* C 15 s( 37.31%)p 1.68( 62.69%) 0.0001 0.6106 0.0162 -0.7720 -0.0409 -0.0991 -0.0264 0.1368 0.0022 61. (0.01598) BD*( 2) C 1 - C 15 ( 48.13%) 0.6938* C 1 s( 0.21%)p99.99( 99.79%) 0.0000 0.0458 0.0020 -0.0098 0.0065 -0.0529 0.0027 -0.9964 0.0462 ( 51.87%) -0.7202* C 15 s( 0.20%)p99.99( 99.80%) 0.0000 0.0445 0.0037 -0.1303 0.0011 -0.0727 0.0011 -0.9870 0.0406 62. (0.01453) BD*( 1) C 4 - C 5 ( 50.28%) 0.7091* C 4 s( 25.07%)p 2.99( 74.93%) 0.0005 0.5007 0.0046 0.7898 -0.0005 0.0313 0.0199 0.3523 0.0030 ( 49.72%) -0.7051* C 5 s( 25.31%)p 2.95( 74.69%) 0.0004 0.5031 0.0043 -0.7858 -0.0098 -0.0294 0.0190 -0.3579 0.0061 63. (0.00798) BD*( 1) C 4 - H 6 ( 38.04%) 0.6168* C 4 s( 25.34%)p 2.95( 74.66%) 0.0001 -0.5033 0.0038 0.5236 -0.0053 -0.5519 -0.0046 -0.4094 0.0143 ( 61.96%) -0.7872* H 6 s(100.00%) -1.0000 -0.0006 64. (0.01170) BD*( 1) C 4 - H 7 ( 37.91%) 0.6157* C 4 s( 24.86%)p 3.02( 75.14%) 0.0000 0.4986 -0.0040 0.0492 -0.0128 0.2140 0.0122 -0.8384 0.0038 ( 62.09%) -0.7880* H 7 s(100.00%) 1.0000 0.0011 65. (0.01484) BD*( 1) C 4 - C 15 ( 49.46%) 0.7033* C 4 s( 24.70%)p 3.05( 75.30%) -0.0003 -0.4969 -0.0052 0.3151 0.0123 0.8053 -0.0002 -0.0717 0.0061 ( 50.54%) -0.7109* C 15 s( 30.59%)p 2.27( 69.41%) 0.0000 -0.5530 0.0033 -0.3256 -0.0129 -0.7632 0.0022 0.0744 0.0037 66. (0.00860) BD*( 1) C 5 - H 8 ( 37.92%) 0.6158* C 5 s( 25.25%)p 2.96( 74.75%) 0.0001 -0.5025 0.0042 0.0494 -0.0092 0.2220 -0.0220 -0.8338 -0.0006 ( 62.08%) -0.7879* H 8 s(100.00%) -1.0000 -0.0010 67. (0.00757) BD*( 1) C 5 - H 9 ( 38.09%) 0.6171* C 5 s( 24.91%)p 3.01( 75.09%) 0.0000 -0.4991 0.0033 -0.3205 0.0005 -0.8019 0.0064 0.0681 -0.0194 ( 61.91%) -0.7868* H 9 s(100.00%) -1.0000 -0.0003 68. (0.01461) BD*( 1) C 5 - C 10 ( 49.90%) 0.7064* C 5 s( 24.46%)p 3.09( 75.54%) -0.0003 -0.4946 -0.0050 -0.5262 -0.0195 0.5533 -0.0061 0.4146 -0.0041 ( 50.10%) -0.7078* C 10 s( 31.22%)p 2.20( 68.78%) -0.0001 -0.5587 0.0065 0.4840 -0.0108 -0.5508 -0.0220 -0.3866 0.0117 69. (0.01068) BD*( 1) C 10 - H 11 ( 38.53%) 0.6208* C 10 s( 31.32%)p 2.19( 68.68%) 0.0003 -0.5596 0.0092 -0.4256 0.0035 -0.2684 -0.0028 0.6585 -0.0040 ( 61.47%) -0.7840* H 11 s(100.00%) -1.0000 -0.0010 70. (0.00908) BD*( 1) C 10 - C 12 ( 49.42%) 0.7030* C 10 s( 37.35%)p 1.68( 62.65%) -0.0001 -0.6109 -0.0170 -0.0139 -0.0228 0.7591 0.0455 -0.2181 0.0007 ( 50.58%) -0.7112* C 12 s( 37.27%)p 1.68( 62.73%) -0.0002 -0.6101 -0.0212 0.1009 -0.0065 -0.7302 -0.0486 0.2852 0.0157 71. (0.01825) BD*( 2) C 10 - C 12 ( 51.80%) 0.7197* C 10 s( 0.10%)p99.99( 99.90%) 0.0000 0.0314 0.0048 0.7635 -0.0337 0.2136 -0.0127 0.6072 -0.0238 ( 48.20%) -0.6942* C 12 s( 0.12%)p99.99( 99.88%) 0.0000 0.0339 0.0044 0.7535 -0.0359 0.3028 -0.0086 0.5808 -0.0280 72. (0.00735) BD*( 1) C 12 - H 13 ( 39.36%) 0.6274* C 12 s( 31.30%)p 2.19( 68.70%) 0.0002 -0.5594 0.0106 0.4252 -0.0152 0.2669 0.0257 -0.6588 -0.0014 ( 60.64%) -0.7787* H 13 s(100.00%) -1.0000 -0.0009 73. (0.00618) BD*( 1) C 12 - H 14 ( 39.09%) 0.6252* C 12 s( 31.36%)p 2.19( 68.64%) 0.0002 -0.5600 0.0074 -0.4896 0.0050 0.5478 0.0168 0.3821 -0.0135 ( 60.91%) -0.7804* H 14 s(100.00%) -1.0000 -0.0002 74. (0.01543) BD*( 1) C 15 - H 16 ( 38.12%) 0.6174* C 15 s( 31.88%)p 2.14( 68.12%) 0.0003 -0.5645 0.0112 -0.5282 0.0049 0.6342 -0.0042 -0.0023 0.0029 ( 61.88%) -0.7867* H 16 s(100.00%) -1.0000 -0.0014 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 85.2 248.3 85.2 245.2 3.0 -- -- -- 2. BD ( 1) C 1 - H 3 90.3 128.2 90.0 131.4 3.2 -- -- -- 3. BD ( 1) C 1 - C 15 94.5 8.1 89.5 8.2 4.9 80.4 188.8 5.2 4. BD ( 2) C 1 - C 15 94.5 8.1 177.0 266.2 86.2 171.1 209.0 86.2 5. BD ( 1) C 4 - C 5 66.0 2.1 65.8 3.7 1.5 113.9 180.8 1.2 7. BD ( 1) C 4 - H 7 165.1 77.2 164.7 80.9 1.1 -- -- -- 8. BD ( 1) C 4 - C 15 85.2 248.3 -- -- -- 95.4 66.0 2.3 9. BD ( 1) C 5 - H 8 14.9 257.2 13.7 258.6 1.2 -- -- -- 10. BD ( 1) C 5 - H 9 94.8 68.3 93.3 68.1 1.5 -- -- -- 11. BD ( 1) C 5 - C 10 118.4 313.1 118.0 314.9 1.7 63.2 129.6 3.5 12. BD ( 1) C 10 - H 11 142.6 29.9 142.5 32.7 1.7 -- -- -- 13. BD ( 1) C 10 - C 12 71.4 274.5 74.9 272.6 3.9 111.0 96.9 3.3 14. BD ( 2) C 10 - C 12 71.4 274.5 52.4 15.4 87.0 54.5 22.3 87.1 15. BD ( 1) C 12 - H 13 37.4 209.9 37.3 215.5 3.4 -- -- -- 16. BD ( 1) C 12 - H 14 118.4 313.1 116.4 310.6 3.0 -- -- -- 17. BD ( 1) C 15 - H 16 89.7 308.2 90.0 309.7 1.6 -- -- -- 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 / 54. RY*( 2) C 15 2.37 2.13 0.063 1. BD ( 1) C 1 - H 2 / 60. BD*( 1) C 1 - C 15 2.27 1.61 0.054 1. BD ( 1) C 1 - H 2 / 65. BD*( 1) C 4 - C 15 5.33 1.32 0.075 2. BD ( 1) C 1 - H 3 / 53. RY*( 1) C 15 2.11 1.83 0.056 2. BD ( 1) C 1 - H 3 / 54. RY*( 2) C 15 1.13 2.13 0.044 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - C 15 2.09 1.61 0.052 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 4 - C 15 0.51 1.32 0.023 2. BD ( 1) C 1 - H 3 / 74. BD*( 1) C 15 - H 16 4.44 1.48 0.072 3. BD ( 1) C 1 - C 15 / 30. RY*( 1) C 4 1.82 2.14 0.056 3. BD ( 1) C 1 - C 15 / 58. BD*( 1) C 1 - H 2 1.69 1.71 0.048 3. BD ( 1) C 1 - C 15 / 59. BD*( 1) C 1 - H 3 1.56 1.71 0.046 3. BD ( 1) C 1 - C 15 / 62. BD*( 1) C 4 - C 5 0.76 1.54 0.031 3. BD ( 1) C 1 - C 15 / 65. BD*( 1) C 4 - C 15 1.93 1.57 0.049 3. BD ( 1) C 1 - C 15 / 74. BD*( 1) C 15 - H 16 2.38 1.73 0.057 4. BD ( 2) C 1 - C 15 / 62. BD*( 1) C 4 - C 5 1.44 0.95 0.033 4. BD ( 2) C 1 - C 15 / 63. BD*( 1) C 4 - H 6 0.59 1.10 0.023 4. BD ( 2) C 1 - C 15 / 64. BD*( 1) C 4 - H 7 3.44 1.10 0.055 5. BD ( 1) C 4 - C 5 / 44. RY*( 3) C 10 1.26 1.99 0.045 5. BD ( 1) C 4 - C 5 / 53. RY*( 1) C 15 0.57 1.90 0.030 5. BD ( 1) C 4 - C 5 / 60. BD*( 1) C 1 - C 15 1.52 1.68 0.045 5. BD ( 1) C 4 - C 5 / 61. BD*( 2) C 1 - C 15 1.32 1.00 0.032 5. BD ( 1) C 4 - C 5 / 63. BD*( 1) C 4 - H 6 0.85 1.51 0.032 5. BD ( 1) C 4 - C 5 / 64. BD*( 1) C 4 - H 7 0.84 1.51 0.032 5. BD ( 1) C 4 - C 5 / 65. BD*( 1) C 4 - C 15 0.80 1.39 0.030 5. BD ( 1) C 4 - C 5 / 66. BD*( 1) C 5 - H 8 0.80 1.51 0.031 5. BD ( 1) C 4 - C 5 / 67. BD*( 1) C 5 - H 9 0.93 1.51 0.034 5. BD ( 1) C 4 - C 5 / 68. BD*( 1) C 5 - C 10 0.91 1.38 0.032 5. BD ( 1) C 4 - C 5 / 71. BD*( 2) C 10 - C 12 3.95 0.99 0.056 6. BD ( 1) C 4 - H 6 / 35. RY*( 2) C 5 0.58 1.71 0.028 6. BD ( 1) C 4 - H 6 / 61. BD*( 2) C 1 - C 15 0.90 0.91 0.026 6. BD ( 1) C 4 - H 6 / 62. BD*( 1) C 4 - C 5 0.69 1.28 0.026 6. BD ( 1) C 4 - H 6 / 64. BD*( 1) C 4 - H 7 0.69 1.42 0.028 6. BD ( 1) C 4 - H 6 / 65. BD*( 1) C 4 - C 15 0.77 1.30 0.028 6. BD ( 1) C 4 - H 6 / 68. BD*( 1) C 5 - C 10 3.46 1.29 0.060 6. BD ( 1) C 4 - H 6 / 74. BD*( 1) C 15 - H 16 2.93 1.46 0.058 7. BD ( 1) C 4 - H 7 / 55. RY*( 3) C 15 0.89 1.80 0.036 7. BD ( 1) C 4 - H 7 / 61. BD*( 2) C 1 - C 15 4.36 0.91 0.056 7. BD ( 1) C 4 - H 7 / 62. BD*( 1) C 4 - C 5 0.59 1.27 0.025 7. BD ( 1) C 4 - H 7 / 63. BD*( 1) C 4 - H 6 0.59 1.43 0.026 7. BD ( 1) C 4 - H 7 / 65. BD*( 1) C 4 - C 15 0.81 1.30 0.029 7. BD ( 1) C 4 - H 7 / 66. BD*( 1) C 5 - H 8 2.86 1.42 0.057 8. BD ( 1) C 4 - C 15 / 24. RY*( 1) C 1 2.43 2.11 0.064 8. BD ( 1) C 4 - C 15 / 25. RY*( 2) C 1 0.57 1.80 0.029 8. BD ( 1) C 4 - C 15 / 34. RY*( 1) C 5 1.36 2.12 0.048 8. BD ( 1) C 4 - C 15 / 58. BD*( 1) C 1 - H 2 2.97 1.54 0.061 8. BD ( 1) C 4 - C 15 / 60. BD*( 1) C 1 - C 15 2.18 1.69 0.054 8. BD ( 1) C 4 - C 15 / 62. BD*( 1) C 4 - C 5 0.75 1.37 0.029 8. BD ( 1) C 4 - C 15 / 63. BD*( 1) C 4 - H 6 0.79 1.52 0.031 8. BD ( 1) C 4 - C 15 / 64. BD*( 1) C 4 - H 7 1.01 1.52 0.035 8. BD ( 1) C 4 - C 15 / 67. BD*( 1) C 5 - H 9 2.07 1.52 0.050 9. BD ( 1) C 5 - H 8 / 30. RY*( 1) C 4 0.68 1.87 0.032 9. BD ( 1) C 5 - H 8 / 43. RY*( 2) C 10 1.13 1.79 0.040 9. BD ( 1) C 5 - H 8 / 62. BD*( 1) C 4 - C 5 0.73 1.28 0.027 9. BD ( 1) C 5 - H 8 / 64. BD*( 1) C 4 - H 7 2.82 1.42 0.056 9. BD ( 1) C 5 - H 8 / 67. BD*( 1) C 5 - H 9 0.74 1.43 0.029 9. BD ( 1) C 5 - H 8 / 68. BD*( 1) C 5 - C 10 0.64 1.29 0.026 9. BD ( 1) C 5 - H 8 / 69. BD*( 1) C 10 - H 11 2.87 1.45 0.058 9. BD ( 1) C 5 - H 8 / 71. BD*( 2) C 10 - C 12 0.92 0.90 0.026 10. BD ( 1) C 5 - H 9 / 62. BD*( 1) C 4 - C 5 0.70 1.28 0.027 10. BD ( 1) C 5 - H 9 / 65. BD*( 1) C 4 - C 15 3.31 1.30 0.059 10. BD ( 1) C 5 - H 9 / 66. BD*( 1) C 5 - H 8 0.75 1.42 0.029 10. BD ( 1) C 5 - H 9 / 68. BD*( 1) C 5 - C 10 0.66 1.29 0.026 10. BD ( 1) C 5 - H 9 / 70. BD*( 1) C 10 - C 12 2.48 1.58 0.056 10. BD ( 1) C 5 - H 9 / 71. BD*( 2) C 10 - C 12 1.11 0.90 0.028 11. BD ( 1) C 5 - C 10 / 31. RY*( 2) C 4 0.73 1.88 0.033 11. BD ( 1) C 5 - C 10 / 47. RY*( 1) C 12 2.68 2.14 0.068 11. BD ( 1) C 5 - C 10 / 62. BD*( 1) C 4 - C 5 0.86 1.38 0.031 11. BD ( 1) C 5 - C 10 / 63. BD*( 1) C 4 - H 6 2.22 1.53 0.052 11. BD ( 1) C 5 - C 10 / 66. BD*( 1) C 5 - H 8 0.64 1.52 0.028 11. BD ( 1) C 5 - C 10 / 67. BD*( 1) C 5 - H 9 0.93 1.53 0.034 11. BD ( 1) C 5 - C 10 / 70. BD*( 1) C 10 - C 12 2.23 1.68 0.055 11. BD ( 1) C 5 - C 10 / 73. BD*( 1) C 12 - H 14 3.17 1.54 0.063 12. BD ( 1) C 10 - H 11 / 34. RY*( 1) C 5 1.17 2.06 0.044 12. BD ( 1) C 10 - H 11 / 47. RY*( 1) C 12 1.81 2.07 0.055 12. BD ( 1) C 10 - H 11 / 66. BD*( 1) C 5 - H 8 1.20 1.45 0.037 12. BD ( 1) C 10 - H 11 / 70. BD*( 1) C 10 - C 12 2.24 1.61 0.054 12. BD ( 1) C 10 - H 11 / 72. BD*( 1) C 12 - H 13 4.06 1.46 0.069 13. BD ( 1) C 10 - C 12 / 34. RY*( 1) C 5 2.38 2.31 0.066 13. BD ( 1) C 10 - C 12 / 67. BD*( 1) C 5 - H 9 0.66 1.71 0.030 13. BD ( 1) C 10 - C 12 / 68. BD*( 1) C 5 - C 10 1.77 1.57 0.047 13. BD ( 1) C 10 - C 12 / 69. BD*( 1) C 10 - H 11 2.10 1.73 0.054 13. BD ( 1) C 10 - C 12 / 72. BD*( 1) C 12 - H 13 1.43 1.71 0.044 13. BD ( 1) C 10 - C 12 / 73. BD*( 1) C 12 - H 14 1.76 1.72 0.049 14. BD ( 2) C 10 - C 12 / 62. BD*( 1) C 4 - C 5 4.21 0.96 0.057 14. BD ( 2) C 10 - C 12 / 63. BD*( 1) C 4 - H 6 0.58 1.11 0.023 14. BD ( 2) C 10 - C 12 / 67. BD*( 1) C 5 - H 9 0.77 1.11 0.026 14. BD ( 2) C 10 - C 12 / 74. BD*( 1) C 15 - H 16 1.84 1.14 0.041 15. BD ( 1) C 12 - H 13 / 42. RY*( 1) C 10 2.30 2.09 0.062 15. BD ( 1) C 12 - H 13 / 43. RY*( 2) C 10 0.53 1.82 0.028 15. BD ( 1) C 12 - H 13 / 57. RY*( 1) H 16 0.64 1.72 0.030 15. BD ( 1) C 12 - H 13 / 69. BD*( 1) C 10 - H 11 4.63 1.47 0.074 15. BD ( 1) C 12 - H 13 / 70. BD*( 1) C 10 - C 12 2.09 1.60 0.052 15. BD ( 1) C 12 - H 13 / 74. BD*( 1) C 15 - H 16 1.16 1.49 0.037 16. BD ( 1) C 12 - H 14 / 42. RY*( 1) C 10 1.69 2.08 0.053 16. BD ( 1) C 12 - H 14 / 43. RY*( 2) C 10 0.91 1.81 0.036 16. BD ( 1) C 12 - H 14 / 68. BD*( 1) C 5 - C 10 5.23 1.32 0.074 16. BD ( 1) C 12 - H 14 / 70. BD*( 1) C 10 - C 12 2.29 1.60 0.054 17. BD ( 1) C 15 - H 16 / 24. RY*( 1) C 1 2.01 2.04 0.057 17. BD ( 1) C 15 - H 16 / 30. RY*( 1) C 4 1.20 1.89 0.043 17. BD ( 1) C 15 - H 16 / 59. BD*( 1) C 1 - H 3 3.95 1.46 0.068 17. BD ( 1) C 15 - H 16 / 60. BD*( 1) C 1 - C 15 2.50 1.62 0.057 17. BD ( 1) C 15 - H 16 / 63. BD*( 1) C 4 - H 6 1.15 1.45 0.037 18. CR ( 1) C 1 / 28. RY*( 1) H 2 1.74 11.90 0.128 18. CR ( 1) C 1 / 29. RY*( 1) H 3 1.72 11.92 0.128 18. CR ( 1) C 1 / 53. RY*( 1) C 15 3.81 12.12 0.192 18. CR ( 1) C 1 / 56. RY*( 4) C 15 0.86 12.78 0.094 18. CR ( 1) C 1 / 60. BD*( 1) C 1 - C 15 1.27 11.90 0.110 18. CR ( 1) C 1 / 65. BD*( 1) C 4 - C 15 0.52 11.61 0.070 18. CR ( 1) C 1 / 74. BD*( 1) C 15 - H 16 0.55 11.77 0.072 19. CR ( 1) C 4 / 36. RY*( 3) C 5 1.58 12.21 0.124 19. CR ( 1) C 4 / 38. RY*( 1) H 6 1.42 11.97 0.117 19. CR ( 1) C 4 / 39. RY*( 1) H 7 1.44 11.97 0.117 19. CR ( 1) C 4 / 53. RY*( 1) C 15 1.14 12.13 0.105 20. CR ( 1) C 5 / 30. RY*( 1) C 4 0.76 12.19 0.086 20. CR ( 1) C 5 / 33. RY*( 4) C 4 0.52 13.20 0.074 20. CR ( 1) C 5 / 40. RY*( 1) H 8 1.43 11.98 0.117 20. CR ( 1) C 5 / 41. RY*( 1) H 9 1.39 11.96 0.115 20. CR ( 1) C 5 / 42. RY*( 1) C 10 1.11 12.37 0.105 21. CR ( 1) C 10 / 35. RY*( 2) C 5 1.56 12.04 0.122 21. CR ( 1) C 10 / 46. RY*( 1) H 11 1.72 11.89 0.128 21. CR ( 1) C 10 / 48. RY*( 2) C 12 4.54 12.01 0.209 21. CR ( 1) C 10 / 70. BD*( 1) C 10 - C 12 1.10 11.91 0.102 22. CR ( 1) C 12 / 43. RY*( 2) C 10 4.02 12.10 0.197 22. CR ( 1) C 12 / 44. RY*( 3) C 10 0.71 12.22 0.083 22. CR ( 1) C 12 / 51. RY*( 1) H 13 1.57 11.97 0.123 22. CR ( 1) C 12 / 52. RY*( 1) H 14 1.75 11.90 0.129 22. CR ( 1) C 12 / 69. BD*( 1) C 10 - H 11 0.54 11.76 0.071 22. CR ( 1) C 12 / 70. BD*( 1) C 10 - C 12 1.26 11.89 0.110 23. CR ( 1) C 15 / 25. RY*( 2) C 1 4.56 12.02 0.209 23. CR ( 1) C 15 / 31. RY*( 2) C 4 1.57 12.09 0.123 23. CR ( 1) C 15 / 57. RY*( 1) H 16 2.05 12.01 0.140 23. CR ( 1) C 15 / 60. BD*( 1) C 1 - C 15 1.03 11.91 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - H 2 1.98982 -0.70087 65(v),54(v),60(g) 2. BD ( 1) C 1 - H 3 1.99031 -0.70178 74(v),53(v),60(g),54(v) 65(v) 3. BD ( 1) C 1 - C 15 1.99058 -0.95377 74(g),65(g),30(v),58(g) 59(g),62(v) 4. BD ( 2) C 1 - C 15 1.98953 -0.36030 64(v),62(v),63(v) 5. BD ( 1) C 4 - C 5 1.97854 -0.77232 71(v),60(v),61(v),44(v) 67(g),68(g),63(g),64(g) 65(g),66(g),53(v) 6. BD ( 1) C 4 - H 6 1.98458 -0.68605 68(v),74(v),61(v),65(g) 64(g),62(g),35(v) 7. BD ( 1) C 4 - H 7 1.98118 -0.68326 61(v),66(v),55(v),65(g) 62(g),63(g) 8. BD ( 1) C 4 - C 15 1.98523 -0.78074 58(v),24(v),60(g),67(v) 34(v),64(g),63(g),62(g) 25(v) 9. BD ( 1) C 5 - H 8 1.98643 -0.68664 69(v),64(v),43(v),71(v) 67(g),62(g),30(v),68(g) 10. BD ( 1) C 5 - H 9 1.98530 -0.68661 65(v),70(v),71(v),66(g) 62(g),68(g) 11. BD ( 1) C 5 - C 10 1.98520 -0.78755 73(v),47(v),70(g),63(v) 67(g),62(g),31(v),66(g) 12. BD ( 1) C 10 - H 11 1.98677 -0.71528 72(v),70(g),47(v),66(v) 34(v) 13. BD ( 1) C 10 - C 12 1.99058 -0.96572 34(v),69(g),68(g),73(g) 72(g),67(v) 14. BD ( 2) C 10 - C 12 1.98433 -0.36587 62(v),74(r),67(v),63(r) 15. BD ( 1) C 12 - H 13 1.98856 -0.71183 69(v),42(v),70(g),74(r) 57(r),43(v) 16. BD ( 1) C 12 - H 14 1.98967 -0.70957 68(v),70(g),42(v),43(v) 17. BD ( 1) C 15 - H 16 1.98509 -0.70788 59(v),60(g),24(v),30(v) 63(v) 18. CR ( 1) C 1 1.99870 -10.99056 53(v),28(v),29(v),60(g) 56(v),74(v),65(v) 19. CR ( 1) C 4 1.99880 -10.99878 36(v),39(v),38(v),53(v) 20. CR ( 1) C 5 1.99883 -11.00016 40(v),41(v),42(v),30(v) 33(v) 21. CR ( 1) C 10 1.99870 -11.01362 48(v),46(v),35(v),70(g) 22. CR ( 1) C 12 1.99869 -10.99904 43(v),52(v),51(v),70(g) 44(v),69(v) 23. CR ( 1) C 15 1.99872 -11.00119 25(v),57(v),31(v),60(g) 24. RY*( 1) C 1 0.00398 1.33378 25. RY*( 2) C 1 0.00121 1.02320 26. RY*( 3) C 1 0.00004 1.04579 27. RY*( 4) C 1 0.00002 1.61456 28. RY*( 1) H 2 0.00066 0.91424 29. RY*( 1) H 3 0.00075 0.92905 30. RY*( 1) C 4 0.00392 1.18708 31. RY*( 2) C 4 0.00112 1.08845 32. RY*( 3) C 4 0.00073 1.14614 33. RY*( 4) C 4 0.00028 2.19531 34. RY*( 1) C 5 0.00499 1.33985 35. RY*( 2) C 5 0.00094 1.02870 36. RY*( 3) C 5 0.00035 1.21430 37. RY*( 4) C 5 0.00017 2.05810 38. RY*( 1) H 6 0.00133 0.97463 39. RY*( 1) H 7 0.00157 0.97130 40. RY*( 1) H 8 0.00157 0.97919 41. RY*( 1) H 9 0.00122 0.96054 42. RY*( 1) C 10 0.00346 1.37389 43. RY*( 2) C 10 0.00257 1.10366 44. RY*( 3) C 10 0.00170 1.22215 45. RY*( 4) C 10 0.00042 1.69142 46. RY*( 1) H 11 0.00077 0.87694 47. RY*( 1) C 12 0.00396 1.35068 48. RY*( 2) C 12 0.00103 0.99774 49. RY*( 3) C 12 0.00013 1.12373 50. RY*( 4) C 12 0.00002 1.62976 51. RY*( 1) H 13 0.00067 0.97424 52. RY*( 1) H 14 0.00063 0.90580 53. RY*( 1) C 15 0.00366 1.13023 54. RY*( 2) C 15 0.00314 1.42764 55. RY*( 3) C 15 0.00153 1.12085 56. RY*( 4) C 15 0.00048 1.79095 57. RY*( 1) H 16 0.00179 1.00509 58. BD*( 1) C 1 - H 2 0.00602 0.75876 59. BD*( 1) C 1 - H 3 0.00729 0.75309 60. BD*( 1) C 1 - C 15 0.00891 0.90969 61. BD*( 2) C 1 - C 15 0.01598 0.22351 62. BD*( 1) C 4 - C 5 0.01453 0.59090 63. BD*( 1) C 4 - H 6 0.00798 0.74211 64. BD*( 1) C 4 - H 7 0.01170 0.73515 65. BD*( 1) C 4 - C 15 0.01484 0.61447 66. BD*( 1) C 5 - H 8 0.00860 0.73707 67. BD*( 1) C 5 - H 9 0.00757 0.74103 68. BD*( 1) C 5 - C 10 0.01461 0.60797 69. BD*( 1) C 10 - H 11 0.01068 0.76241 70. BD*( 1) C 10 - C 12 0.00908 0.89229 71. BD*( 2) C 10 - C 12 0.01825 0.21305 72. BD*( 1) C 12 - H 13 0.00735 0.74020 73. BD*( 1) C 12 - H 14 0.00618 0.75264 74. BD*( 1) C 15 - H 16 0.01543 0.77589 ------------------------------- Total Lewis 45.76416 ( 99.4873%) Valence non-Lewis 0.18501 ( 0.4022%) Rydberg non-Lewis 0.05083 ( 0.1105%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CH-MACTEACH02\SP\RHF\3-21G\C6H10\YF1411\05-Feb-2014\0\\# hf/3 -21g pop=(nbo,full) geom=connectivity\\GUACHE 1,5 HEXADIENE- OPT\\0,1\ C,0,-2.05698126,4.32589473,-2.79598756\H,0,-2.27850572,3.88254815,-3.7 4428642\H,0,-2.84291641,4.50438259,-2.09217792\C,0,-0.46216133,5.29943 482,-1.12148939\C,0,0.96541312,4.91088109,-0.69410524\H,0,-1.16110447, 4.94803745,-0.39149051\H,0,-0.53357985,6.36414782,-1.20013809\H,0,1.03 683163,3.84616809,-0.61545654\H,0,1.18693759,5.35422757,0.25419366\C,0 ,1.97136867,5.41663057,-1.74475784\H,0,2.40044595,6.39209858,-1.648555 62\C,0,2.31316514,4.62621888,-2.79117628\H,0,1.88408932,3.65075013,-2. 88737746\H,0,3.01210834,4.97761622,-3.52117512\C,0,-0.78099095,4.66134 736,-2.48633079\H,0,0.00494445,4.48285795,-3.19013977\\Version=EM64M-G 09RevD.01\State=1-A\HF=-231.6767521\RMSD=5.536e-09\Dipole=0.0898908,0. 0967713,0.1529173\Quadrupole=-0.7445917,-0.1214056,0.8659972,0.9545416 ,-1.3264492,1.3098317\PG=C01 [X(C6H10)]\\@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 11.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 00:21:30 2014.