Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2014 ****************************************** %NoSave Default route: MaxDisk=10GB ------------------------------------------- # nmr=giao b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30698 0.69654 0.28455 C 1.30702 -0.69649 0.28454 H 1.8475 1.2076 1.06367 H 1.84757 -1.20752 1.06366 C -1.53265 -0.69142 0.22808 H -2.05122 -1.21801 -0.55291 H -1.45648 -1.22179 1.15758 C -1.53269 0.69137 0.22809 H -2.05127 1.21793 -0.55291 H -1.45652 1.22174 1.15758 C 0.42046 -1.41526 -0.48623 H 0.12734 -1.06166 -1.45494 H 0.36438 -2.48416 -0.37176 C 0.4204 1.41527 -0.48623 H 0.1273 1.06164 -1.45494 H 0.36428 2.48417 -0.3718 Bq 0.86372 0.00002 -0.10084 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306982 0.696541 0.284548 2 6 0 1.307020 -0.696485 0.284543 3 1 0 1.847496 1.207604 1.063672 4 1 0 1.847568 -1.207520 1.063662 5 6 0 -1.532653 -0.691422 0.228083 6 1 0 -2.051217 -1.218010 -0.552911 7 1 0 -1.456476 -1.221787 1.157576 8 6 0 -1.532688 0.691365 0.228085 9 1 0 -2.051271 1.217934 -0.552909 10 1 0 -1.456522 1.221738 1.157576 11 6 0 0.420462 -1.415263 -0.486229 12 1 0 0.127339 -1.061655 -1.454940 13 1 0 0.364384 -2.484157 -0.371760 14 6 0 0.420397 1.415273 -0.486234 15 1 0 0.127300 1.061635 -1.454943 16 1 0 0.364277 2.484169 -0.371795 17 0 0 0.863715 0.000017 -0.100843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393026 0.000000 3 H 1.077207 2.127137 0.000000 4 H 2.127134 1.077207 2.415124 0.000000 5 C 3.161195 2.840239 3.966096 3.520006 0.000000 6 H 3.955293 3.500153 4.867947 4.220657 1.075247 7 H 3.475465 2.945342 4.102071 3.305409 1.072869 8 C 2.840236 3.161211 3.519993 3.966117 1.382787 9 H 3.500150 3.955306 4.220643 4.867964 2.127100 10 H 2.945329 3.475476 3.305382 4.102088 2.128364 11 C 2.416554 1.377213 3.364231 2.117062 2.202009 12 H 2.740188 2.133260 3.801563 3.053493 2.392742 13 H 3.381726 2.124869 4.229561 2.426947 2.678145 14 C 1.377212 2.416551 2.117061 3.364229 2.960206 15 H 2.133254 2.740171 3.053490 3.801547 2.942997 16 H 2.124875 3.381731 2.426957 4.229569 3.747342 17 Bq 0.911130 0.911129 1.944785 1.944783 2.515723 6 7 8 9 10 6 H 0.000000 7 H 1.810938 0.000000 8 C 2.127097 2.128359 0.000000 9 H 2.435944 3.038384 1.075246 0.000000 10 H 3.038387 2.443525 1.072870 1.810939 0.000000 11 C 2.480434 2.502484 2.960223 3.612151 3.630281 12 H 2.363093 3.059306 2.943016 3.279715 3.814150 13 H 2.733326 2.692207 3.747351 4.424215 4.403206 14 C 3.612132 3.630268 2.202007 2.480430 2.502477 15 H 3.279692 3.814134 2.392748 2.363105 3.059310 16 H 4.424200 4.403206 2.678148 2.733318 2.692214 17 Bq 3.191361 2.908558 2.515731 3.191368 2.908560 11 12 13 14 15 11 C 0.000000 12 H 1.072082 0.000000 13 H 1.076467 1.803602 0.000000 14 C 2.830536 2.675714 3.901512 0.000000 15 H 2.675701 2.123290 3.715122 1.072083 0.000000 16 H 3.901515 3.715133 4.968326 1.076468 1.803599 17 Bq 1.532322 1.871624 2.548303 1.532321 1.871611 16 17 16 H 0.000000 17 Bq 2.548307 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C6H10 Framework group C1[X(C6H10)] NUMDOF-- NAT= 16 NAtoms= 17 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4410399 3.5970601 2.3356915 Standard basis: 6-31G(d) (6D, 7F) Warning: center 17 has no basis functions! 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9142383362 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626741. 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) = -234.543213750 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=20683682. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 5.31D+00 9.11D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 1.12D-02 5.71D-02. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 4.21D-05 2.86D-03. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 8.93D-08 1.09D-04. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 2.40D-10 3.90D-06. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 2.06D-13 9.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 69.6668 Anisotropy = 162.6045 XX= 105.2971 YX= -13.1036 ZX= -83.2971 XY= -19.7848 YY= 42.0977 ZY= -37.5743 XZ= -100.6782 YZ= -13.9726 ZZ= 61.6056 Eigenvalues: -24.9115 55.8420 178.0698 2 C Isotropic = 69.6665 Anisotropy = 162.6045 XX= 105.2943 YX= 13.1071 ZX= -83.2986 XY= 19.7882 YY= 42.1001 ZY= 37.5690 XZ= -100.6805 YZ= 13.9688 ZZ= 61.6052 Eigenvalues: -24.9126 55.8426 178.0695 3 H Isotropic = 26.2605 Anisotropy = 4.8975 XX= 26.6463 YX= -0.4929 ZX= 0.7287 XY= -1.1399 YY= 27.2232 ZY= -1.3679 XZ= 6.3620 YZ= 1.9459 ZZ= 24.9121 Eigenvalues: 22.0259 27.2302 29.5255 4 H Isotropic = 26.2605 Anisotropy = 4.8974 XX= 26.6462 YX= 0.4929 ZX= 0.7287 XY= 1.1399 YY= 27.2233 ZY= 1.3679 XZ= 6.3620 YZ= -1.9455 ZZ= 24.9120 Eigenvalues: 22.0258 27.2303 29.5254 5 C Isotropic = 129.3467 Anisotropy = 82.2842 XX= 167.0659 YX= 18.9128 ZX= -45.5403 XY= -11.2380 YY= 114.2492 ZY= 5.9296 XZ= -27.1367 YZ= -0.4672 ZZ= 106.7250 Eigenvalues: 88.9966 114.8407 184.2029 6 H Isotropic = 29.0714 Anisotropy = 9.3583 XX= 30.8805 YX= 1.2607 ZX= 1.8904 XY= 1.8729 YY= 30.2650 ZY= 1.8671 XZ= 5.0152 YZ= 6.5382 ZZ= 26.0688 Eigenvalues: 22.8371 29.0669 35.3103 7 H Isotropic = 31.0202 Anisotropy = 15.6529 XX= 29.0812 YX= 1.5157 ZX= -4.3941 XY= -0.0426 YY= 30.1693 ZY= -2.6937 XZ= -8.6017 YZ= -10.3300 ZZ= 33.8101 Eigenvalues: 22.6990 28.9061 41.4555 8 C Isotropic = 129.3465 Anisotropy = 82.2840 XX= 167.0657 YX= -18.9097 ZX= -45.5402 XY= 11.2402 YY= 114.2487 ZY= -5.9317 XZ= -27.1368 YZ= 0.4665 ZZ= 106.7251 Eigenvalues: 88.9965 114.8404 184.2025 9 H Isotropic = 29.0714 Anisotropy = 9.3583 XX= 30.8806 YX= -1.2607 ZX= 1.8904 XY= -1.8729 YY= 30.2649 ZY= -1.8669 XZ= 5.0155 YZ= -6.5380 ZZ= 26.0687 Eigenvalues: 22.8371 29.0668 35.3103 10 H Isotropic = 31.0202 Anisotropy = 15.6529 XX= 29.0812 YX= -1.5158 ZX= -4.3941 XY= 0.0425 YY= 30.1692 ZY= 2.6935 XZ= -8.6022 YZ= 10.3297 ZZ= 33.8101 Eigenvalues: 22.6990 28.9060 41.4554 11 C Isotropic = 109.7289 Anisotropy = 110.7358 XX= 150.1862 YX= -6.5524 ZX= -49.5589 XY= 3.2092 YY= 78.7760 ZY= 50.5279 XZ= -46.7929 YZ= 20.5829 ZZ= 100.2245 Eigenvalues: 43.7821 101.8519 183.5528 12 H Isotropic = 31.8060 Anisotropy = 18.2501 XX= 27.8620 YX= -0.5237 ZX= -1.7047 XY= -0.3276 YY= 26.1623 ZY= 4.5997 XZ= -0.3996 YZ= 8.7135 ZZ= 41.3938 Eigenvalues: 23.6630 27.7823 43.9728 13 H Isotropic = 27.1529 Anisotropy = 5.8113 XX= 28.2003 YX= -0.7948 ZX= 0.3409 XY= -0.5939 YY= 30.7838 ZY= 0.9490 XZ= 0.1027 YZ= 0.7356 ZZ= 22.4746 Eigenvalues: 22.3755 28.0561 31.0271 14 C Isotropic = 109.7291 Anisotropy = 110.7350 XX= 150.1858 YX= 6.5563 ZX= -49.5565 XY= -3.2056 YY= 78.7748 ZY= -50.5288 XZ= -46.7901 YZ= -20.5857 ZZ= 100.2268 Eigenvalues: 43.7833 101.8515 183.5525 15 H Isotropic = 31.8062 Anisotropy = 18.2504 XX= 27.8619 YX= 0.5237 ZX= -1.7045 XY= 0.3276 YY= 26.1624 ZY= -4.5997 XZ= -0.3993 YZ= -8.7133 ZZ= 41.3942 Eigenvalues: 23.6632 27.7823 43.9731 16 H Isotropic = 27.1529 Anisotropy = 5.8112 XX= 28.2002 YX= 0.7949 ZX= 0.3410 XY= 0.5938 YY= 30.7838 ZY= -0.9490 XZ= 0.1026 YZ= -0.7358 ZZ= 22.4747 Eigenvalues: 22.3756 28.0560 31.0270 17 Bq Isotropic = 22.4297 Anisotropy = 25.0494 XX= 9.7983 YX= -0.0002 ZX= 9.8687 XY= -0.0003 YY= 18.6932 ZY= 0.0002 XZ= -16.1074 YZ= -0.0001 ZZ= 38.7976 Eigenvalues: 9.4665 18.6932 39.1293 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18180 -10.18178 -10.17819 -10.17759 -10.17003 Alpha occ. eigenvalues -- -10.16947 -0.80559 -0.74270 -0.71363 -0.61942 Alpha occ. eigenvalues -- -0.57878 -0.51587 -0.48886 -0.46238 -0.42238 Alpha occ. eigenvalues -- -0.40234 -0.39998 -0.36299 -0.35132 -0.33942 Alpha occ. eigenvalues -- -0.33727 -0.22425 -0.21734 Alpha virt. eigenvalues -- -0.00090 0.02136 0.09861 0.11343 0.13373 Alpha virt. eigenvalues -- 0.14642 0.15032 0.15538 0.17782 0.20807 Alpha virt. eigenvalues -- 0.20986 0.24360 0.25586 0.29565 0.32548 Alpha virt. eigenvalues -- 0.36934 0.43364 0.46867 0.50397 0.51992 Alpha virt. eigenvalues -- 0.55684 0.57659 0.58235 0.61570 0.63206 Alpha virt. eigenvalues -- 0.64362 0.66156 0.68331 0.68652 0.74238 Alpha virt. eigenvalues -- 0.75536 0.82273 0.85701 0.86956 0.87025 Alpha virt. eigenvalues -- 0.87577 0.89233 0.90059 0.94700 0.96617 Alpha virt. eigenvalues -- 0.97097 0.99962 1.00929 1.06363 1.08090 Alpha virt. eigenvalues -- 1.13562 1.16530 1.24678 1.29959 1.39844 Alpha virt. eigenvalues -- 1.40021 1.49455 1.53808 1.62082 1.62269 Alpha virt. eigenvalues -- 1.74787 1.78842 1.81442 1.94755 1.94778 Alpha virt. eigenvalues -- 1.98424 1.99444 2.02394 2.06086 2.06471 Alpha virt. eigenvalues -- 2.10221 2.15718 2.20707 2.21454 2.26138 Alpha virt. eigenvalues -- 2.28740 2.29501 2.44744 2.54613 2.59375 Alpha virt. eigenvalues -- 2.61290 2.62925 2.68549 2.70837 2.88232 Alpha virt. eigenvalues -- 3.07239 4.13505 4.24706 4.28665 4.30062 Alpha virt. eigenvalues -- 4.44031 4.54921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785370 0.566727 0.372054 -0.046639 -0.026469 0.000714 2 C 0.566727 4.785372 -0.046639 0.372054 -0.016072 0.000359 3 H 0.372054 -0.046639 0.619942 -0.008687 -0.000121 0.000008 4 H -0.046639 0.372054 -0.008687 0.619943 0.000817 -0.000061 5 C -0.026469 -0.016072 -0.000121 0.000817 5.027252 0.377952 6 H 0.000714 0.000359 0.000008 -0.000061 0.377952 0.571111 7 H 0.000569 -0.002930 -0.000005 0.000489 0.384259 -0.042651 8 C -0.016072 -0.026468 0.000817 -0.000121 0.555468 -0.038630 9 H 0.000359 0.000714 -0.000061 0.000008 -0.038630 -0.008918 10 H -0.002930 0.000569 0.000489 -0.000005 -0.035036 0.005130 11 C -0.043928 0.554395 0.007188 -0.062089 0.115127 -0.010667 12 H -0.014408 -0.029273 -0.000022 0.005764 -0.016269 -0.003236 13 H 0.006038 -0.027598 -0.000173 -0.007842 -0.006337 0.000468 14 C 0.554397 -0.043927 -0.062089 0.007188 -0.017053 0.001093 15 H -0.029273 -0.014409 0.005764 -0.000022 -0.007282 0.000568 16 H -0.027598 0.006038 -0.007842 -0.000173 0.001203 -0.000036 17 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000569 -0.016072 0.000359 -0.002930 -0.043928 -0.014408 2 C -0.002930 -0.026468 0.000714 0.000569 0.554395 -0.029273 3 H -0.000005 0.000817 -0.000061 0.000489 0.007188 -0.000022 4 H 0.000489 -0.000121 0.000008 -0.000005 -0.062089 0.005764 5 C 0.384259 0.555468 -0.038630 -0.035036 0.115127 -0.016269 6 H -0.042651 -0.038630 -0.008918 0.005130 -0.010667 -0.003236 7 H 0.553710 -0.035037 0.005130 -0.008579 -0.009229 0.001251 8 C -0.035037 5.027252 0.377952 0.384259 -0.017052 -0.007281 9 H 0.005130 0.377952 0.571109 -0.042651 0.001093 0.000568 10 H -0.008579 0.384259 -0.042651 0.553710 0.000829 -0.000004 11 C -0.009229 -0.017052 0.001093 0.000829 5.094317 0.372002 12 H 0.001251 -0.007281 0.000568 -0.000004 0.372002 0.565875 13 H -0.000988 0.001203 -0.000036 -0.000032 0.363573 -0.043893 14 C 0.000829 0.115125 -0.010667 -0.009229 -0.033115 0.006285 15 H -0.000004 -0.016269 -0.003236 0.001251 0.006285 0.005470 16 H -0.000032 -0.006337 0.000467 -0.000988 0.000473 -0.000089 17 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.006038 0.554397 -0.029273 -0.027598 0.000000 2 C -0.027598 -0.043927 -0.014409 0.006038 0.000000 3 H -0.000173 -0.062089 0.005764 -0.007842 0.000000 4 H -0.007842 0.007188 -0.000022 -0.000173 0.000000 5 C -0.006337 -0.017053 -0.007282 0.001203 0.000000 6 H 0.000468 0.001093 0.000568 -0.000036 0.000000 7 H -0.000988 0.000829 -0.000004 -0.000032 0.000000 8 C 0.001203 0.115125 -0.016269 -0.006337 0.000000 9 H -0.000036 -0.010667 -0.003236 0.000467 0.000000 10 H -0.000032 -0.009229 0.001251 -0.000988 0.000000 11 C 0.363573 -0.033115 0.006285 0.000473 0.000000 12 H -0.043893 0.006285 0.005470 -0.000089 0.000000 13 H 0.574973 0.000473 -0.000089 -0.000010 0.000000 14 C 0.000473 5.094318 0.372002 0.363573 0.000000 15 H -0.000089 0.372002 0.565877 -0.043894 0.000000 16 H -0.000010 0.363573 -0.043894 0.574974 0.000000 17 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 C -0.078911 2 C -0.078913 3 H 0.119377 4 H 0.119377 5 C -0.298807 6 H 0.146795 7 H 0.153219 8 C -0.298808 9 H 0.146796 10 H 0.153220 11 C -0.339203 12 H 0.157261 13 H 0.140271 14 C -0.339204 15 H 0.157260 16 H 0.140270 17 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040466 2 C 0.040464 5 C 0.001207 8 C 0.001208 11 C -0.041672 14 C -0.041674 17 Bq 0.000000 Electronic spatial extent (au): = 598.5966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4628 Y= 0.0000 Z= -0.0029 Tot= 0.4628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4040 YY= -35.7287 ZZ= -36.6295 XY= -0.0001 XZ= 2.4097 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8166 YY= 1.8587 ZZ= 0.9579 XY= -0.0001 XZ= 2.4097 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1216 YYY= 0.0000 ZZZ= -0.2124 XYY= -0.9393 XXY= 0.0000 XXZ= 1.8294 XZZ= -1.1821 YZZ= 0.0000 YYZ= 1.2305 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8201 YYYY= -307.5878 ZZZZ= -101.1650 XXXY= -0.0007 XXXZ= 15.4440 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 2.3822 ZZZY= 0.0001 XXYY= -118.4252 XXZZ= -79.9441 YYZZ= -70.4585 XXYZ= 0.0001 YYXZ= 3.9064 ZZXY= 0.0001 N-N= 2.269142383362D+02 E-N=-9.961501841515D+02 KE= 2.324223355294D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|SP|RB3LYP|6-31G(d)|C6H10|JG2011|12-Fe b-2014|0||# nmr=giao b3lyp/6-31g(d) geom=connectivity||Title Card Requ ired||0,1|C,0,1.306982,0.696541,0.284548|C,0,1.30702,-0.696485,0.28454 3|H,0,1.847496,1.207604,1.063672|H,0,1.847568,-1.20752,1.063662|C,0,-1 .532653,-0.691422,0.228083|H,0,-2.051217,-1.21801,-0.552911|H,0,-1.456 476,-1.221787,1.157576|C,0,-1.532688,0.691365,0.228085|H,0,-2.051271,1 .217934,-0.552909|H,0,-1.456522,1.221738,1.157576|C,0,0.420462,-1.4152 63,-0.486229|H,0,0.127339,-1.061655,-1.45494|H,0,0.364384,-2.484157,-0 .37176|C,0,0.420397,1.415273,-0.486234|H,0,0.1273,1.061635,-1.454943|H ,0,0.364277,2.484169,-0.371795|Bq,0,0.86371525,0.0000165,-0.100843||Ve rsion=EM64W-G09RevD.01|HF=-234.5432138|RMSD=8.477e-009|Dipole=-0.18209 08,-0.0000023,-0.0011286|Quadrupole=-2.0940545,1.3818786,0.7121759,-0. 0000795,1.791582,0.0000321|PG=C01 [X(C6H10)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 12:59:50 2014.