Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19004. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 1\TS_IRC_Initial_Single_Point_Energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28279 -0.66723 -0.42491 H -1.46923 -1.25909 -0.82561 H -3.0891 -1.26705 -0.02644 C -2.28445 0.66013 -0.42333 H -3.09225 1.25699 -0.02345 H -1.47231 1.25496 -0.82253 C 1.53689 0.73648 -0.21981 H 2.16161 1.18803 -0.99686 C 1.54212 -0.73185 -0.21716 H 2.17689 -1.18169 -0.98702 C 0.85444 -1.50391 0.628 H 0.21075 -1.11723 1.40628 C 0.8516 1.5067 0.62896 H 0.21793 1.11831 1.41455 H 0.87625 2.58613 0.59726 H 0.88682 -2.58324 0.60025 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282789 -0.667231 -0.424905 2 1 0 -1.469231 -1.259093 -0.825614 3 1 0 -3.089096 -1.267047 -0.026441 4 6 0 -2.284448 0.660132 -0.423332 5 1 0 -3.092251 1.256985 -0.023451 6 1 0 -1.472313 1.254963 -0.822532 7 6 0 1.536890 0.736478 -0.219808 8 1 0 2.161605 1.188029 -0.996858 9 6 0 1.542119 -0.731845 -0.217157 10 1 0 2.176886 -1.181694 -0.987016 11 6 0 0.854442 -1.503906 0.628000 12 1 0 0.210750 -1.117225 1.406275 13 6 0 0.851598 1.506699 0.628960 14 1 0 0.217931 1.118305 1.414551 15 1 0 0.876254 2.586132 0.597264 16 1 0 0.886823 -2.583243 0.600249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082933 0.000000 3 H 1.081057 1.806295 0.000000 4 C 1.327365 2.123637 2.125794 0.000000 5 H 2.125794 3.099727 2.524036 1.081057 0.000000 6 H 2.123631 2.514060 3.099723 1.082935 1.806304 7 C 4.074606 3.658698 5.044923 3.827515 4.662449 8 H 4.849923 4.381860 5.876986 4.513867 5.343714 9 C 3.831091 3.117120 4.665937 4.077097 5.046816 10 H 4.524306 3.650508 5.353555 4.859379 5.885526 11 C 3.413334 2.751796 4.004483 3.954869 4.860380 12 H 3.126252 2.797104 3.600570 3.568259 4.311706 13 C 3.957396 3.892511 4.863362 3.414495 4.005239 14 H 3.581248 3.676530 4.324672 3.138413 3.611701 15 H 4.648522 4.723520 5.564171 3.839418 4.230952 16 H 3.842978 3.055724 4.234743 4.650178 5.565014 6 7 8 9 10 6 H 0.000000 7 C 3.112460 0.000000 8 H 3.638713 1.094520 0.000000 9 C 3.660695 1.468335 2.162779 0.000000 10 H 4.391014 2.162773 2.369793 1.094521 0.000000 11 C 3.889626 2.490750 3.405195 1.335391 2.112097 12 H 3.664363 2.799823 3.859414 2.134618 3.098014 13 C 2.751502 1.335392 2.112097 2.490745 3.405176 14 H 2.807159 2.134613 3.098003 2.799821 3.859407 15 H 3.050180 2.127267 2.479525 3.480751 4.289301 16 H 4.724580 3.480751 4.289325 2.127261 2.479519 11 12 13 14 15 11 C 0.000000 12 H 1.081468 0.000000 13 C 3.010606 2.810673 0.000000 14 H 2.810658 2.235557 1.081451 0.000000 15 H 4.090212 3.848668 1.080180 1.804401 0.000000 16 H 1.080179 1.804428 4.090194 3.848631 5.169387 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 -2.290212 -0.663739 -0.165694 2 1 0 -1.529152 -1.256873 -0.657349 3 1 0 -3.046144 -1.262293 0.323166 4 6 0 -2.289657 0.663625 -0.164243 5 1 0 -3.045089 1.261741 0.325925 6 1 0 -1.528029 1.257185 -0.654504 7 6 0 1.529789 0.734099 -0.402440 8 1 0 2.061487 1.184649 -1.246405 9 6 0 1.533053 -0.734230 -0.400075 10 1 0 2.074191 -1.185094 -1.237850 11 6 0 0.946173 -1.505189 0.518871 12 1 0 0.397042 -1.117478 1.366049 13 6 0 0.948044 1.505417 0.519468 14 1 0 0.408534 1.118038 1.372934 15 1 0 0.970527 2.584809 0.484896 16 1 0 0.973496 -2.584576 0.487819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260309 1.9642376 1.4820381 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.327873503500 -1.254285486774 -0.313116833317 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.889677571526 -2.375145861890 -1.242209269531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -5.756377237882 -2.385388804818 0.610694787158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -4.326824551008 1.254069063151 -0.310373507709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.754383510347 2.384344231703 0.615909299547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.887555493255 2.375735085526 -1.236833668028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.890882973799 1.387246237608 -0.760501415740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.895645873422 2.238661725982 -2.355363622733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.897049488722 -1.387493773241 -0.756032515599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.919652750640 -2.239503953304 -2.339197617580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.788006931569 -2.844395032553 0.980524342835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.750301098062 -2.111728168432 2.581458106460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 1.791542907915 2.844825528994 0.981651349017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.772017578545 2.112786185785 2.594468428129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.834030353398 4.884581118702 0.916320407548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.839640673951 -4.884140782371 0.921844632112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671762774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.713763622975E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0034 ********************************************************************** 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) Virtual (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 -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.07334 0.59536 0.01420 -0.02045 -0.44375 2 1PX 0.00913 -0.00142 0.00507 0.01377 0.00120 3 1PY 0.01895 0.18298 -0.01092 -0.01321 0.32417 4 1PZ -0.00097 0.00110 -0.00101 -0.00039 -0.00074 5 2 H 1S 0.04036 0.22584 0.01951 0.00594 -0.30989 6 3 H 1S 0.02617 0.22913 0.00764 -0.01064 -0.31487 7 4 C 1S 0.07334 0.59534 -0.01455 -0.02073 0.44377 8 1PX 0.00911 -0.00158 -0.00504 0.01374 -0.00095 9 1PY -0.01896 -0.18299 -0.01082 0.01300 0.32415 10 1PZ -0.00102 0.00070 0.00103 -0.00037 0.00146 11 5 H 1S 0.02616 0.22913 -0.00778 -0.01083 0.31488 12 6 H 1S 0.04039 0.22582 -0.01967 0.00572 0.30987 13 7 C 1S 0.49953 -0.07303 -0.32675 -0.29070 -0.03027 14 1PX -0.05183 -0.00181 0.05781 -0.13106 -0.00628 15 1PY -0.05614 0.01105 -0.22290 0.22196 -0.01822 16 1PZ 0.08086 -0.00761 -0.09076 0.20611 -0.00062 17 8 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01945 18 9 C 1S 0.49949 -0.07292 0.32685 -0.29067 0.03008 19 1PX -0.05264 -0.00173 -0.05803 -0.13128 0.00625 20 1PY 0.05620 -0.01115 -0.22284 -0.22189 -0.01856 21 1PZ 0.08031 -0.00747 0.09072 0.20605 0.00084 22 10 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01938 23 11 C 1S 0.36984 -0.03648 0.47504 0.36557 0.00423 24 1PX 0.05572 -0.01896 0.05650 -0.07514 0.02528 25 1PY 0.11119 -0.01428 0.01988 -0.09091 0.00633 26 1PZ -0.08995 0.01437 -0.08956 0.11713 -0.01587 27 12 H 1S 0.15106 -0.00514 0.16746 0.23256 -0.01442 28 13 C 1S 0.36987 -0.03683 -0.47500 0.36557 -0.00396 29 1PX 0.05531 -0.01884 -0.05589 -0.07475 -0.02508 30 1PY -0.11122 0.01432 0.01988 0.09096 0.00653 31 1PZ -0.09019 0.01438 0.08991 0.11737 0.01591 32 14 H 1S 0.15104 -0.00551 -0.16745 0.23258 0.01428 33 15 H 1S 0.12373 -0.01022 -0.21239 0.21837 0.00287 34 16 H 1S 0.12370 -0.01011 0.21239 0.21836 -0.00256 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.02877 -0.00446 0.00076 -0.00665 -0.00168 2 1PX -0.00715 0.03015 0.46695 -0.02586 0.00596 3 1PY -0.02036 -0.00076 0.00588 -0.05554 -0.61012 4 1PZ 0.00095 -0.00979 -0.30200 0.03639 -0.00522 5 2 H 1S 0.01231 0.01482 0.30130 -0.00131 0.24879 6 3 H 1S 0.02398 -0.01781 -0.30531 0.04269 0.24457 7 4 C 1S -0.02848 -0.00420 0.00075 -0.00641 -0.00168 8 1PX 0.00644 0.03002 0.46695 -0.02612 0.00646 9 1PY -0.02066 0.00095 -0.00562 0.05566 0.61012 10 1PZ -0.00082 -0.00973 -0.30200 0.03662 -0.00389 11 5 H 1S -0.02361 -0.01753 -0.30533 0.04306 0.24458 12 6 H 1S -0.01275 0.01484 0.30131 -0.00143 0.24881 13 7 C 1S -0.30566 0.01049 -0.00490 -0.01038 -0.00071 14 1PX -0.07326 -0.16438 -0.00032 0.16612 -0.03692 15 1PY -0.16472 -0.30632 -0.00631 -0.29721 0.02596 16 1PZ 0.11882 0.25804 -0.05745 -0.25983 0.00056 17 8 H 1S -0.26381 -0.26118 0.02694 0.11404 -0.00635 18 9 C 1S 0.30569 0.01049 -0.00435 -0.01043 0.00026 19 1PX 0.07596 -0.16677 -0.00006 0.16605 -0.03909 20 1PY -0.16469 0.30641 0.00594 0.29713 -0.02598 21 1PZ -0.11706 0.25636 -0.05728 -0.25994 0.00418 22 10 H 1S 0.26381 -0.26117 0.02709 0.11398 -0.00880 23 11 C 1S -0.23733 -0.05450 -0.01218 0.01606 -0.01060 24 1PX 0.17635 -0.07662 -0.04030 -0.23949 -0.00447 25 1PY 0.13600 0.36325 -0.02469 -0.11676 0.01610 26 1PZ -0.27601 0.11448 0.00361 0.37413 -0.05038 27 12 H 1S -0.26023 0.14079 0.00856 0.27944 -0.02630 28 13 C 1S 0.23731 -0.05449 -0.01188 0.01602 -0.01111 29 1PX -0.17391 -0.07467 -0.04046 -0.23603 -0.00470 30 1PY 0.13608 -0.36323 0.02580 0.11684 -0.00822 31 1PZ 0.27755 0.11589 0.00410 0.37630 -0.05079 32 14 H 1S 0.26027 0.14080 0.00840 0.27946 -0.02877 33 15 H 1S 0.19623 -0.26262 0.01224 0.08461 -0.00978 34 16 H 1S -0.19626 -0.26261 0.01121 0.08467 -0.01534 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S -0.00149 -0.00408 0.00352 -0.00244 0.01225 2 1PX 0.00356 0.03491 -0.02283 -0.42022 0.00723 3 1PY 0.00627 0.00254 -0.00466 0.00190 -0.03782 4 1PZ 0.00002 -0.01819 -0.02968 0.27394 -0.05650 5 2 H 1S -0.00118 0.02528 -0.00073 -0.34872 0.02693 6 3 H 1S -0.00512 -0.02947 0.00621 0.34660 0.00039 7 4 C 1S 0.00125 0.00422 0.00350 0.00217 0.01227 8 1PX -0.00469 -0.03418 -0.00539 0.42088 0.01155 9 1PY -0.00380 0.00329 0.00474 0.00159 0.03796 10 1PZ 0.00127 0.01802 -0.04090 -0.27166 -0.05914 11 5 H 1S 0.00181 0.02945 -0.00820 -0.34655 -0.00312 12 6 H 1S -0.00368 -0.02477 0.01366 0.34817 0.03041 13 7 C 1S -0.04868 -0.08271 0.05107 -0.00823 -0.00262 14 1PX 0.15296 -0.18101 -0.05376 -0.04045 0.47455 15 1PY 0.01369 0.00505 -0.42029 0.00815 0.02658 16 1PZ -0.24629 0.30533 0.14300 -0.00283 0.28208 17 8 H 1S 0.16875 -0.31506 -0.23527 -0.01655 0.01931 18 9 C 1S 0.04870 0.08272 0.05120 0.00613 -0.00459 19 1PX -0.15875 0.19594 -0.05509 0.03898 0.46651 20 1PY 0.01425 0.00513 0.42049 -0.00854 -0.02351 21 1PZ 0.24229 -0.29579 0.14214 -0.00521 0.29568 22 10 H 1S -0.16871 0.31496 -0.23509 0.02623 0.00963 23 11 C 1S 0.04204 -0.03545 -0.00219 0.00783 0.00064 24 1PX -0.02164 -0.21139 0.08819 0.02126 0.36278 25 1PY 0.49510 0.11194 -0.32625 0.01721 0.02273 26 1PZ 0.02661 0.33068 -0.08674 0.05781 0.23661 27 12 H 1S 0.15336 0.28750 -0.20812 0.03289 0.00936 28 13 C 1S -0.04184 0.03544 -0.00265 -0.00776 -0.00162 29 1PX 0.01695 0.21644 0.08439 -0.02860 0.35987 30 1PY 0.49526 0.11197 0.32676 0.00366 -0.01925 31 1PZ -0.02907 -0.32762 -0.09042 -0.05559 0.24059 32 14 H 1S -0.15294 -0.28761 -0.20886 -0.02416 0.01460 33 15 H 1S 0.33676 0.11981 0.27385 0.00126 -0.01678 34 16 H 1S -0.33657 -0.11968 0.27368 -0.01241 -0.01622 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00088 -0.01341 0.00671 0.00031 0.00606 2 1PX 0.38518 -0.03704 0.01159 -0.38335 0.02361 3 1PY -0.00235 0.00924 -0.00705 0.00039 -0.00408 4 1PZ 0.58983 0.03104 -0.00020 -0.59316 0.02402 5 2 H 1S 0.00211 -0.02821 -0.00305 -0.00095 -0.00293 6 3 H 1S -0.00098 0.02568 0.00072 0.00059 -0.00279 7 4 C 1S 0.00084 0.01348 0.00671 -0.00033 -0.00599 8 1PX 0.38500 0.03732 0.01156 0.38333 -0.02353 9 1PY 0.00071 0.00939 0.00703 -0.00126 -0.00396 10 1PZ 0.58993 -0.03085 -0.00021 0.59321 -0.02407 11 5 H 1S -0.00086 -0.02569 0.00073 -0.00059 0.00278 12 6 H 1S 0.00200 0.02827 -0.00304 0.00099 0.00286 13 7 C 1S 0.00269 -0.00014 0.00021 -0.00019 -0.00134 14 1PX 0.02908 0.35798 -0.36958 0.02512 0.47774 15 1PY -0.01206 0.00063 -0.00027 0.00082 0.00139 16 1PZ 0.02774 0.22654 -0.23266 0.01605 0.30044 17 8 H 1S -0.00999 -0.00042 -0.00069 -0.00107 -0.00010 18 9 C 1S 0.00256 0.00000 0.00045 0.00016 0.00113 19 1PX 0.02861 -0.35660 -0.36739 -0.02498 -0.47474 20 1PY 0.01222 -0.00134 -0.00207 0.00068 -0.00131 21 1PZ 0.02859 -0.22869 -0.23598 -0.01630 -0.30522 22 10 H 1S -0.01060 -0.00100 0.00056 0.00103 -0.00164 23 11 C 1S -0.00811 0.00096 -0.00067 0.00468 -0.00025 24 1PX 0.03140 -0.47318 0.46708 0.00968 0.35712 25 1PY -0.01789 -0.00276 0.00269 0.00207 0.00251 26 1PZ -0.00562 -0.30423 0.30146 0.01313 0.22967 27 12 H 1S -0.01827 0.00065 -0.00040 -0.00100 -0.00040 28 13 C 1S -0.00806 -0.00039 -0.00012 -0.00454 0.00117 29 1PX 0.03058 0.47630 0.47036 -0.00983 -0.35859 30 1PY 0.01772 -0.00057 -0.00027 0.00188 -0.00038 31 1PZ -0.00526 0.29935 0.29639 -0.01292 -0.22729 32 14 H 1S -0.01773 -0.00079 -0.00037 0.00092 0.00050 33 15 H 1S 0.01224 0.00005 0.00084 0.00062 -0.00131 34 16 H 1S 0.01248 -0.00034 0.00099 -0.00066 0.00105 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.00069 0.00049 -0.01226 -0.00176 0.05294 2 1PX -0.00009 -0.00187 0.36215 -0.00036 0.00641 3 1PY 0.00063 0.00004 0.01170 -0.01905 0.57273 4 1PZ 0.00127 0.00349 -0.23387 -0.00294 -0.00452 5 2 H 1S 0.00133 0.00357 -0.38524 -0.01020 0.25454 6 3 H 1S 0.00048 -0.00296 0.40622 -0.00831 0.26435 7 4 C 1S 0.00071 0.00044 -0.01227 0.00160 -0.05297 8 1PX 0.00011 -0.00196 0.36215 0.00042 -0.00598 9 1PY 0.00065 -0.00012 -0.01148 -0.01916 0.57271 10 1PZ -0.00124 0.00342 -0.23384 0.00276 0.00580 11 5 H 1S -0.00049 -0.00292 0.40621 0.00858 -0.26439 12 6 H 1S -0.00133 0.00362 -0.38522 0.01014 -0.25448 13 7 C 1S -0.27560 -0.02258 0.00707 -0.37282 0.06018 14 1PX 0.01146 -0.21514 -0.00348 -0.10727 -0.04945 15 1PY 0.58446 0.01532 0.00374 -0.02148 0.03679 16 1PZ -0.02183 0.34324 0.00459 0.16814 0.07955 17 8 H 1S -0.05692 0.40071 0.00004 0.45736 0.02011 18 9 C 1S 0.27562 -0.02251 0.00687 0.37207 -0.05934 19 1PX -0.01405 -0.21965 -0.00344 0.10880 0.04950 20 1PY 0.58447 -0.01509 -0.00371 -0.02106 0.03622 21 1PZ 0.01996 0.34017 0.00460 -0.16788 -0.07895 22 10 H 1S 0.05689 0.40055 0.00017 -0.45719 -0.02046 23 11 C 1S -0.01078 -0.09656 0.00395 -0.13897 0.03060 24 1PX -0.00382 -0.17253 -0.01262 0.02512 0.06850 25 1PY 0.14215 -0.02416 -0.01073 -0.17503 0.03522 26 1PZ 0.00279 0.26820 0.00062 -0.03791 -0.09291 27 12 H 1S -0.09145 -0.23744 -0.00123 0.23426 0.06968 28 13 C 1S 0.01078 -0.09655 0.00389 0.13942 -0.03097 29 1PX 0.00313 -0.17096 -0.01267 -0.02359 -0.06783 30 1PY 0.14222 0.02423 0.01084 -0.17626 0.03665 31 1PZ -0.00332 0.26940 0.00074 0.03852 0.09373 32 14 H 1S 0.09149 -0.23760 -0.00123 -0.23472 -0.06915 33 15 H 1S -0.22334 0.08133 -0.00871 0.06378 0.00001 34 16 H 1S 0.22329 0.08130 -0.00866 -0.06295 -0.00106 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.01785 -0.00378 0.02469 0.02383 -0.01410 2 1PX -0.00441 0.00825 0.00049 0.00571 -0.00108 3 1PY -0.15512 0.00396 -0.01869 0.01377 0.01067 4 1PZ 0.00024 -0.00411 0.00484 -0.00303 -0.00147 5 2 H 1S -0.06646 -0.00477 -0.01669 -0.01317 0.01181 6 3 H 1S -0.07055 0.01317 -0.02537 -0.00512 0.01353 7 4 C 1S 0.01777 -0.00397 0.02477 -0.02369 -0.01403 8 1PX 0.00412 0.00817 0.00049 -0.00566 -0.00110 9 1PY -0.15516 -0.00282 0.01867 0.01387 -0.01068 10 1PZ -0.00056 -0.00414 0.00473 0.00306 -0.00141 11 5 H 1S 0.07047 0.01268 -0.02538 0.00501 0.01346 12 6 H 1S 0.06662 -0.00521 -0.01684 0.01303 0.01183 13 7 C 1S 0.26323 -0.25740 -0.05480 -0.04406 -0.29546 14 1PX -0.17297 0.08327 0.07039 0.06826 -0.05481 15 1PY 0.14922 -0.15955 -0.06724 0.23954 -0.23714 16 1PZ 0.27443 -0.13228 -0.11255 -0.10803 0.08677 17 8 H 1S 0.01667 0.10639 -0.03574 -0.15192 0.33707 18 9 C 1S -0.26181 -0.25988 -0.05501 0.04604 -0.29531 19 1PX 0.17376 0.08489 0.07171 -0.06955 -0.05706 20 1PY 0.14822 0.16059 0.06646 0.23808 0.23886 21 1PZ -0.27332 -0.13277 -0.11183 0.10587 0.08596 22 10 H 1S -0.01751 0.10763 -0.03593 0.14943 0.33804 23 11 C 1S 0.15699 0.10651 0.43845 0.19643 0.10644 24 1PX 0.22477 0.04928 -0.07794 0.03943 0.17568 25 1PY 0.14416 0.45010 -0.05131 -0.37548 -0.14223 26 1PZ -0.35231 -0.08189 0.12122 -0.05712 -0.26966 27 12 H 1S 0.22178 -0.16969 -0.37968 0.04784 0.22334 28 13 C 1S -0.15747 0.10520 0.43934 -0.19584 0.10486 29 1PX -0.22204 0.04935 -0.07684 -0.03882 0.17225 30 1PY 0.14644 -0.44901 0.05246 -0.37603 0.13969 31 1PZ 0.35462 -0.07886 0.12176 0.06083 -0.27118 32 14 H 1S -0.22101 -0.17042 -0.37979 -0.05042 0.22308 33 15 H 1S 0.00950 0.34641 -0.33457 0.46269 -0.21446 34 16 H 1S -0.01117 0.34634 -0.33302 -0.46243 -0.21768 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53878 -0.10789 -0.36624 0.02403 2 1PX 0.06875 -0.40744 0.01413 0.04433 3 1PY -0.20254 -0.00630 0.29837 0.00328 4 1PZ -0.04476 0.26193 -0.00835 -0.03391 5 2 H 1S 0.21926 0.42197 0.35515 -0.05888 6 3 H 1S 0.33564 -0.27826 0.37200 0.02399 7 4 C 1S 0.53885 0.06256 -0.37671 -0.02129 8 1PX -0.06890 0.40610 -0.03611 -0.04436 9 1PY -0.20253 -0.04229 -0.29542 0.00547 10 1PZ 0.04432 -0.26109 0.02311 0.03377 11 5 H 1S -0.33569 0.32141 0.33518 -0.02666 12 6 H 1S -0.21934 -0.37568 0.40419 0.05597 13 7 C 1S -0.00184 0.00125 0.00819 0.01965 14 1PX 0.00795 0.02086 0.00688 0.15708 15 1PY 0.00845 0.00442 0.00575 0.00366 16 1PZ -0.01144 -0.03255 -0.00754 -0.24836 17 8 H 1S -0.01105 -0.02754 -0.01511 -0.21086 18 9 C 1S 0.00193 -0.00026 0.00810 -0.01975 19 1PX -0.00807 -0.02022 0.00816 -0.15890 20 1PY 0.00837 0.00369 -0.00626 0.00383 21 1PZ 0.01132 0.03137 -0.00940 0.24749 22 10 H 1S 0.01096 0.02566 -0.01660 0.21113 23 11 C 1S -0.00455 -0.04237 0.01940 -0.35992 24 1PX 0.00924 0.01917 -0.00187 0.09081 25 1PY -0.01782 -0.01882 -0.00225 -0.08864 26 1PZ -0.00066 -0.01117 0.02312 -0.14296 27 12 H 1S 0.01035 0.04825 -0.03330 0.41847 28 13 C 1S 0.00449 0.04449 0.01686 0.35947 29 1PX -0.00921 -0.01907 0.00000 -0.08905 30 1PY -0.01796 -0.01850 0.00392 -0.08853 31 1PZ 0.00086 0.01411 0.02261 0.14366 32 14 H 1S -0.01046 -0.05207 -0.03017 -0.41779 33 15 H 1S 0.01602 -0.00760 -0.01762 -0.14263 34 16 H 1S -0.01585 0.00561 -0.01724 0.14287 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11724 2 1PX 0.00196 1.09628 3 1PY -0.06644 -0.00273 1.03318 4 1PZ -0.00155 -0.06351 0.00197 1.04192 5 2 H 1S 0.55330 0.58382 -0.42151 -0.37835 0.85181 6 3 H 1S 0.55438 -0.58332 -0.42541 0.37725 -0.00606 7 4 C 1S 0.32464 -0.00069 0.51249 0.00094 -0.00362 8 1PX -0.00110 0.37782 -0.00147 0.40274 -0.00881 9 1PY -0.51250 -0.00025 -0.61030 -0.00222 0.01480 10 1PZ -0.00015 0.40278 -0.00109 0.73892 0.00652 11 5 H 1S -0.00364 0.00993 -0.01768 -0.00741 0.09098 12 6 H 1S -0.00362 -0.00881 -0.01481 0.00651 -0.02603 13 7 C 1S -0.00059 -0.00059 0.00045 0.00016 0.00087 14 1PX 0.00089 0.00546 -0.00274 0.00636 -0.00183 15 1PY 0.00033 0.00026 -0.00026 0.00007 -0.00105 16 1PZ 0.00040 0.00399 -0.00148 0.00456 -0.00039 17 8 H 1S 0.00015 -0.00019 -0.00002 -0.00085 0.00047 18 9 C 1S -0.00206 -0.00201 0.00153 0.00148 0.00289 19 1PX 0.01152 0.01212 -0.00978 -0.00736 -0.00718 20 1PY 0.00052 0.00096 -0.00029 -0.00032 -0.00100 21 1PZ 0.00677 0.00742 -0.00563 -0.00453 -0.00162 22 10 H 1S -0.00033 0.00045 0.00023 0.00028 0.00184 23 11 C 1S -0.00767 -0.00545 0.00454 0.00333 0.00611 24 1PX 0.00576 -0.00511 -0.00159 -0.01068 -0.02145 25 1PY -0.00015 0.00145 0.00020 0.00007 0.00013 26 1PZ -0.00076 -0.00484 0.00099 -0.00433 -0.01396 27 12 H 1S -0.00001 0.00532 0.00107 0.00875 0.00914 28 13 C 1S -0.00075 -0.00402 0.00055 -0.00487 0.00020 29 1PX -0.00182 -0.00038 0.00267 0.00491 -0.00080 30 1PY 0.00083 0.00151 -0.00009 0.00210 -0.00044 31 1PZ -0.00212 -0.00571 0.00180 -0.00437 -0.00080 32 14 H 1S 0.00056 0.00062 0.00126 0.00015 0.00142 33 15 H 1S 0.00058 0.00083 0.00027 0.00081 0.00036 34 16 H 1S -0.00092 -0.00010 0.00048 0.00129 0.00637 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S -0.00363 1.11725 8 1PX 0.00994 0.00201 1.09625 9 1PY 0.01769 0.06645 0.00282 1.03317 10 1PZ -0.00738 -0.00142 -0.06353 -0.00193 1.04186 11 5 H 1S -0.02597 0.55438 -0.58296 0.42507 0.37819 12 6 H 1S 0.09098 0.55330 0.58421 0.42184 -0.37738 13 7 C 1S -0.00006 -0.00209 -0.00202 -0.00156 0.00152 14 1PX 0.00185 0.01160 0.01217 0.00985 -0.00740 15 1PY -0.00026 -0.00048 -0.00093 -0.00026 0.00028 16 1PZ 0.00119 0.00669 0.00731 0.00556 -0.00446 17 8 H 1S -0.00013 -0.00033 0.00047 -0.00023 0.00030 18 9 C 1S 0.00064 -0.00059 -0.00059 -0.00045 0.00017 19 1PX -0.00248 0.00090 0.00544 0.00272 0.00629 20 1PY -0.00021 -0.00033 -0.00023 -0.00024 -0.00005 21 1PZ -0.00113 0.00042 0.00406 0.00150 0.00462 22 10 H 1S -0.00022 0.00012 -0.00024 0.00000 -0.00087 23 11 C 1S 0.00076 -0.00077 -0.00409 -0.00052 -0.00497 24 1PX -0.00164 -0.00180 -0.00027 -0.00268 0.00504 25 1PY 0.00022 -0.00085 -0.00157 -0.00010 -0.00217 26 1PZ -0.00040 -0.00219 -0.00586 -0.00183 -0.00446 27 12 H 1S 0.00229 0.00059 0.00069 -0.00130 0.00021 28 13 C 1S -0.00063 -0.00762 -0.00540 -0.00453 0.00335 29 1PX 0.00034 0.00572 -0.00514 0.00161 -0.01075 30 1PY -0.00050 0.00008 -0.00154 0.00015 -0.00007 31 1PZ 0.00022 -0.00065 -0.00466 -0.00090 -0.00429 32 14 H 1S 0.00019 -0.00005 0.00514 -0.00107 0.00852 33 15 H 1S -0.00045 -0.00097 -0.00013 -0.00051 0.00133 34 16 H 1S 0.00012 0.00059 0.00085 -0.00027 0.00083 11 12 13 14 15 11 5 H 1S 0.85996 12 6 H 1S -0.00606 0.85182 13 7 C 1S 0.00065 0.00293 1.10525 14 1PX -0.00249 -0.00730 0.03302 0.99895 15 1PY 0.00020 0.00100 0.01505 0.01810 0.98068 16 1PZ -0.00111 -0.00164 -0.05313 -0.03093 -0.02859 17 8 H 1S -0.00021 0.00189 0.56175 0.39202 0.33139 18 9 C 1S -0.00005 0.00086 0.26360 -0.01488 -0.47548 19 1PX 0.00183 -0.00180 -0.01721 0.20722 0.01788 20 1PY 0.00027 0.00104 0.47549 -0.01371 -0.67124 21 1PZ 0.00120 -0.00039 0.02369 0.07931 -0.02241 22 10 H 1S -0.00012 0.00047 -0.02343 0.00325 0.02480 23 11 C 1S -0.00063 0.00019 -0.00330 0.00578 0.01264 24 1PX 0.00033 -0.00079 0.00376 0.00641 0.00676 25 1PY 0.00050 0.00045 -0.02077 -0.00156 0.03180 26 1PZ 0.00021 -0.00081 -0.00546 -0.00126 -0.01109 27 12 H 1S 0.00019 0.00147 -0.02034 0.00041 0.02746 28 13 C 1S 0.00076 0.00617 0.32463 -0.22660 0.27852 29 1PX -0.00166 -0.02158 0.21935 0.58418 0.17986 30 1PY -0.00022 -0.00019 -0.30619 0.18663 -0.10979 31 1PZ -0.00041 -0.01384 -0.34785 0.60502 -0.28263 32 14 H 1S 0.00224 0.00892 0.00440 0.00841 -0.01016 33 15 H 1S 0.00013 0.00645 -0.01507 0.00671 0.00176 34 16 H 1S -0.00045 0.00036 0.05296 -0.00406 -0.07933 16 17 18 19 20 16 1PZ 1.02966 17 8 H 1S -0.62218 0.86293 18 9 C 1S 0.02536 -0.02343 1.10525 19 1PX 0.07866 0.00282 0.03355 0.99971 20 1PY 0.02536 -0.02480 -0.01508 -0.01830 0.98069 21 1PZ 0.13321 -0.00437 -0.05279 -0.03128 0.02849 22 10 H 1S -0.00411 -0.01268 0.56175 0.39888 -0.33162 23 11 C 1S -0.00934 0.03978 0.32463 -0.22852 -0.27838 24 1PX -0.00182 0.02235 0.22117 0.57457 -0.17770 25 1PY 0.00209 0.03291 0.30606 -0.18443 -0.10955 26 1PZ 0.00742 -0.03368 -0.34682 0.60955 0.28392 27 12 H 1S -0.00054 0.00670 0.00440 0.00849 0.01015 28 13 C 1S 0.35860 -0.00896 -0.00330 0.00586 -0.01265 29 1PX 0.60466 -0.01307 0.00340 0.00623 -0.00661 30 1PY -0.29542 0.00388 0.02076 0.00119 0.03180 31 1PZ 0.00670 0.02207 -0.00570 -0.00200 0.01117 32 14 H 1S -0.01395 0.08889 -0.02034 0.00045 -0.02746 33 15 H 1S -0.00872 -0.02247 0.05296 -0.00441 0.07934 34 16 H 1S 0.00658 -0.01331 -0.01507 0.00676 -0.00176 21 22 23 24 25 21 1PZ 1.02890 22 10 H 1S -0.61768 0.86293 23 11 C 1S 0.35748 -0.00895 1.12080 24 1PX 0.60924 -0.01343 -0.02826 1.03758 25 1PY 0.29675 -0.00386 -0.03618 -0.02835 1.10289 26 1PZ 0.01607 0.02185 0.04425 -0.02760 0.04507 27 12 H 1S -0.01390 0.08889 0.55286 -0.40586 0.31714 28 13 C 1S -0.00929 0.03978 -0.01945 0.00395 -0.01246 29 1PX -0.00092 0.02059 0.00466 -0.18930 0.00113 30 1PY -0.00234 -0.03292 0.01246 -0.00164 0.00438 31 1PZ 0.00758 -0.03478 -0.00643 -0.10485 -0.00363 32 14 H 1S -0.00051 0.00670 0.00206 0.00041 0.01239 33 15 H 1S 0.00633 -0.01331 0.00669 -0.00280 0.00204 34 16 H 1S -0.00868 -0.02247 0.55677 0.03717 -0.80873 26 27 28 29 30 26 1PZ 1.06319 27 12 H 1S 0.62775 0.84512 28 13 C 1S -0.00687 0.00206 1.12078 29 1PX -0.10849 0.00016 -0.02807 1.03664 30 1PY 0.00330 -0.01239 0.03620 0.02763 1.10284 31 1PZ -0.08962 -0.00015 0.04432 -0.02713 -0.04551 32 14 H 1S 0.00001 0.03338 0.55287 -0.39862 -0.31691 33 15 H 1S 0.00418 -0.00271 0.55677 0.03330 0.80872 34 16 H 1S -0.04975 -0.00078 0.00669 -0.00299 -0.00204 31 32 33 34 31 1PZ 1.06416 32 14 H 1S 0.63251 0.84518 33 15 H 1S -0.05255 -0.00078 0.85258 34 16 H 1S 0.00406 -0.00271 0.00712 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11724 2 1PX 0.00000 1.09628 3 1PY 0.00000 0.00000 1.03318 4 1PZ 0.00000 0.00000 0.00000 1.04192 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85181 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S 0.00000 1.11725 8 1PX 0.00000 0.00000 1.09625 9 1PY 0.00000 0.00000 0.00000 1.03317 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04186 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85996 12 6 H 1S 0.00000 0.85182 13 7 C 1S 0.00000 0.00000 1.10525 14 1PX 0.00000 0.00000 0.00000 0.99895 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98068 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02966 17 8 H 1S 0.00000 0.86293 18 9 C 1S 0.00000 0.00000 1.10525 19 1PX 0.00000 0.00000 0.00000 0.99971 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98069 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02890 22 10 H 1S 0.00000 0.86293 23 11 C 1S 0.00000 0.00000 1.12080 24 1PX 0.00000 0.00000 0.00000 1.03758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10289 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06319 27 12 H 1S 0.00000 0.84512 28 13 C 1S 0.00000 0.00000 1.12078 29 1PX 0.00000 0.00000 0.00000 1.03664 30 1PY 0.00000 0.00000 0.00000 0.00000 1.10284 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.06416 32 14 H 1S 0.00000 0.84518 33 15 H 1S 0.00000 0.00000 0.85258 34 16 H 1S 0.00000 0.00000 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.11724 2 1PX 1.09628 3 1PY 1.03318 4 1PZ 1.04192 5 2 H 1S 0.85181 6 3 H 1S 0.85995 7 4 C 1S 1.11725 8 1PX 1.09625 9 1PY 1.03317 10 1PZ 1.04186 11 5 H 1S 0.85996 12 6 H 1S 0.85182 13 7 C 1S 1.10525 14 1PX 0.99895 15 1PY 0.98068 16 1PZ 1.02966 17 8 H 1S 0.86293 18 9 C 1S 1.10525 19 1PX 0.99971 20 1PY 0.98069 21 1PZ 1.02890 22 10 H 1S 0.86293 23 11 C 1S 1.12080 24 1PX 1.03758 25 1PY 1.10289 26 1PZ 1.06319 27 12 H 1S 0.84512 28 13 C 1S 1.12078 29 1PX 1.03664 30 1PY 1.10284 31 1PZ 1.06416 32 14 H 1S 0.84518 33 15 H 1S 0.85258 34 16 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288630 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851810 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288530 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845124 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.324427 0.000000 0.000000 0.000000 14 H 0.000000 0.845181 0.000000 0.000000 15 H 0.000000 0.000000 0.852578 0.000000 16 H 0.000000 0.000000 0.000000 0.852574 Mulliken charges: 1 1 C -0.288630 2 H 0.148190 3 H 0.140051 4 C -0.288530 5 H 0.140044 6 H 0.148182 7 C -0.114544 8 H 0.137067 9 C -0.114549 10 H 0.137069 11 C -0.324466 12 H 0.154876 13 C -0.324427 14 H 0.154819 15 H 0.147422 16 H 0.147426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000388 4 C -0.000305 7 C 0.022523 9 C 0.022520 11 C -0.022165 13 C -0.022185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= 0.0002 Z= -0.0481 Tot= 0.0949 N-N= 1.329671762774D+02 E-N=-2.239824448865D+02 KE=-2.079569504271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934246 4 O -0.809425 -0.811146 5 O -0.752261 -0.773717 6 O -0.676067 -0.681789 7 O -0.620685 -0.599655 8 O -0.584405 -0.577317 9 O -0.550376 -0.498391 10 O -0.526688 -0.485387 11 O -0.520764 -0.505438 12 O -0.455673 -0.459178 13 O -0.439380 -0.442323 14 O -0.438291 -0.466730 15 O -0.436697 -0.417867 16 O -0.387497 -0.375511 17 O -0.350913 -0.350706 18 V 0.011038 -0.262945 19 V 0.046791 -0.239685 20 V 0.073961 -0.220879 21 V 0.161493 -0.180548 22 V 0.190060 -0.207061 23 V 0.205627 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215856 -0.145938 27 V 0.216131 -0.181608 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191306 33 V 0.243686 -0.218429 34 V 0.245512 -0.208693 Total kinetic energy from orbitals=-2.079569504271D+01 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RPM6|ZDO|C6H10|SJP115|22-Mar-2018|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,-2.282789,-0.667231,-0.424905|H,0,-1.469231, -1.259093,-0.825614|H,0,-3.089096,-1.267047,-0.026441|C,0,-2.284448,0. 660132,-0.423332|H,0,-3.092251,1.256985,-0.023451|H,0,-1.472313,1.2549 63,-0.822532|C,0,1.53689,0.736478,-0.219808|H,0,2.161605,1.188029,-0.9 96858|C,0,1.542119,-0.731845,-0.217157|H,0,2.176886,-1.181694,-0.98701 6|C,0,0.854442,-1.503906,0.628|H,0,0.21075,-1.117225,1.406275|C,0,0.85 1598,1.506699,0.62896|H,0,0.217931,1.118305,1.414551|H,0,0.876254,2.58 6132,0.597264|H,0,0.886823,-2.583243,0.600249||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0713764|RMSD=4.467e-009|Dipole=0.0341473,0.0001235,-0 .0151046|PG=C01 [X(C6H10)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:29:14 2018.