Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\ correct(2Z4E)-25-dichlorohexa-24-diene-min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78467 0.85766 0. C -2.08276 1.20433 0.04357 H 0.09472 1.19538 -0.49629 H -2.70627 1.94267 -0.40342 C -2.46346 0.09971 1.02076 H -2.8341 0.41464 2.01106 C -0.94583 -0.31019 0.96436 H -0.40002 -0.25187 1.92099 Cl -3.5692 -1.087 0.34206 Cl -0.63855 -1.87219 0.21664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3443 estimate D2E/DX2 ! ! R2 R(1,3) 1.0647 estimate D2E/DX2 ! ! R3 R(1,7) 1.5231 estimate D2E/DX2 ! ! R4 R(2,4) 1.0647 estimate D2E/DX2 ! ! R5 R(2,5) 1.5232 estimate D2E/DX2 ! ! R6 R(5,6) 1.1033 estimate D2E/DX2 ! ! R7 R(5,7) 1.573 estimate D2E/DX2 ! ! R8 R(5,9) 1.7583 estimate D2E/DX2 ! ! R9 R(7,8) 1.1029 estimate D2E/DX2 ! ! R10 R(7,10) 1.7588 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.9569 estimate D2E/DX2 ! ! A2 A(2,1,7) 94.3035 estimate D2E/DX2 ! ! A3 A(3,1,7) 128.7346 estimate D2E/DX2 ! ! A4 A(1,2,4) 136.9437 estimate D2E/DX2 ! ! A5 A(1,2,5) 94.308 estimate D2E/DX2 ! ! A6 A(4,2,5) 128.7451 estimate D2E/DX2 ! ! A7 A(2,5,6) 116.924 estimate D2E/DX2 ! ! A8 A(2,5,7) 85.6894 estimate D2E/DX2 ! ! A9 A(2,5,9) 113.516 estimate D2E/DX2 ! ! A10 A(6,5,7) 115.5109 estimate D2E/DX2 ! ! A11 A(6,5,9) 109.1385 estimate D2E/DX2 ! ! A12 A(7,5,9) 114.6463 estimate D2E/DX2 ! ! A13 A(1,7,5) 85.6979 estimate D2E/DX2 ! ! A14 A(1,7,8) 117.1464 estimate D2E/DX2 ! ! A15 A(1,7,10) 113.1604 estimate D2E/DX2 ! ! A16 A(5,7,8) 115.6309 estimate D2E/DX2 ! ! A17 A(5,7,10) 114.5334 estimate D2E/DX2 ! ! A18 A(8,7,10) 109.2224 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.1046 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.4551 estimate D2E/DX2 ! ! D3 D(7,1,2,4) -179.086 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.2645 estimate D2E/DX2 ! ! D5 D(2,1,7,5) -0.2561 estimate D2E/DX2 ! ! D6 D(2,1,7,8) -116.9307 estimate D2E/DX2 ! ! D7 D(2,1,7,10) 114.6238 estimate D2E/DX2 ! ! D8 D(3,1,7,5) -179.5479 estimate D2E/DX2 ! ! D9 D(3,1,7,8) 63.7775 estimate D2E/DX2 ! ! D10 D(3,1,7,10) -64.668 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 116.2396 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -0.2561 estimate D2E/DX2 ! ! D13 D(1,2,5,9) -115.2977 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -64.3289 estimate D2E/DX2 ! ! D15 D(4,2,5,7) 179.1754 estimate D2E/DX2 ! ! D16 D(4,2,5,9) 64.1337 estimate D2E/DX2 ! ! D17 D(2,5,7,1) 0.226 estimate D2E/DX2 ! ! D18 D(2,5,7,8) 118.3512 estimate D2E/DX2 ! ! D19 D(2,5,7,10) -113.3037 estimate D2E/DX2 ! ! D20 D(6,5,7,1) -117.6252 estimate D2E/DX2 ! ! D21 D(6,5,7,8) 0.5 estimate D2E/DX2 ! ! D22 D(6,5,7,10) 128.845 estimate D2E/DX2 ! ! D23 D(9,5,7,1) 114.1585 estimate D2E/DX2 ! ! D24 D(9,5,7,8) -127.7163 estimate D2E/DX2 ! ! D25 D(9,5,7,10) 0.6287 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784672 0.857664 0.000000 2 6 0 -2.082763 1.204334 0.043568 3 1 0 0.094720 1.195384 -0.496291 4 1 0 -2.706268 1.942670 -0.403415 5 6 0 -2.463458 0.099710 1.020762 6 1 0 -2.834105 0.414636 2.011056 7 6 0 -0.945831 -0.310186 0.964359 8 1 0 -0.400018 -0.251871 1.920987 9 17 0 -3.569199 -1.087003 0.342062 10 17 0 -0.638553 -1.872189 0.216643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344291 0.000000 3 H 1.064749 2.243426 0.000000 4 H 2.243326 1.064750 2.900448 0.000000 5 C 2.105890 1.523165 3.169578 2.341738 0.000000 6 H 2.905305 2.249255 3.933748 2.860227 1.103286 7 C 1.523100 2.105764 2.341578 3.169433 1.573019 8 H 2.251492 2.911506 2.860515 3.941782 2.278552 9 Cl 3.413550 2.747511 4.397321 3.237175 1.758290 10 Cl 2.742332 3.403041 3.233569 4.383271 2.804509 6 7 8 9 10 6 H 0.000000 7 C 2.277393 0.000000 8 H 2.525297 1.102928 0.000000 9 Cl 2.362377 2.805844 3.637878 0.000000 10 Cl 3.642792 1.758793 2.363708 3.036599 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692580 1.668426 -0.325450 2 6 0 -0.651625 1.679346 -0.336096 3 1 0 1.478899 2.227987 -0.775210 4 1 0 -1.421358 2.250855 -0.799325 5 6 0 -0.783173 0.488598 0.604565 6 1 0 -1.260652 0.674219 1.581703 7 6 0 0.789738 0.471529 0.611477 8 1 0 1.264360 0.638039 1.593035 9 17 0 -1.528429 -0.917363 -0.143401 10 17 0 1.508054 -0.943725 -0.146433 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0980298 2.3658401 1.4941092 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.308785927633 3.152868972995 -0.615011853269 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 C2 Shell 2 SP 6 bf 5 - 8 -1.231392581365 3.173504883191 -0.635128601776 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 H3 Shell 3 S 6 bf 9 - 9 2.794714231259 4.210285093912 -1.464934312889 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 H4 Shell 4 S 6 bf 10 - 10 -2.685977524903 4.253499270548 -1.510504878671 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 C5 Shell 5 SP 6 bf 11 - 14 -1.479982836398 0.923315658568 1.142463148889 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 H6 Shell 6 S 6 bf 15 - 15 -2.382286754122 1.274090175848 2.988986129232 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 16 - 19 1.492387968462 0.891061553511 1.155523549450 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 20 - 20 2.389294600957 1.205719745270 3.010400670518 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 Cl9 Shell 9 SPD 6 bf 21 - 29 -2.888311646195 -1.733564748010 -0.270988499986 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom Cl10 Shell 10 SPD 6 bf 30 - 38 2.849809562478 -1.783382351706 -0.276718856953 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5471595505 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.337210194114E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0020 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15617 -0.97568 -0.96882 -0.85551 -0.83621 Alpha occ. eigenvalues -- -0.69137 -0.64920 -0.61220 -0.56207 -0.51414 Alpha occ. eigenvalues -- -0.50606 -0.48226 -0.40938 -0.40425 -0.39804 Alpha occ. eigenvalues -- -0.39040 -0.39020 Alpha virt. eigenvalues -- -0.00380 0.01738 0.04839 0.07828 0.09252 Alpha virt. eigenvalues -- 0.12158 0.17122 0.17493 0.18484 0.20441 Alpha virt. eigenvalues -- 0.20471 3.22935 3.23539 3.23771 3.25214 Alpha virt. eigenvalues -- 3.25701 3.26154 3.26270 3.28000 3.29665 Alpha virt. eigenvalues -- 3.30108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15617 -0.97568 -0.96882 -0.85551 -0.83621 1 1 C 1S 0.42346 -0.08566 -0.23201 -0.33137 -0.31482 2 1PX -0.15033 -0.05619 0.09561 0.11024 -0.21591 3 1PY -0.11155 0.03788 -0.03775 -0.14965 0.05470 4 1PZ 0.08771 -0.02175 0.00797 0.14302 -0.05115 5 2 C 1S 0.42339 0.08050 -0.23408 -0.33305 0.31282 6 1PX 0.14713 -0.05931 -0.09491 -0.11370 -0.21802 7 1PY -0.11370 -0.03738 -0.03525 -0.14736 -0.05126 8 1PZ 0.09030 0.02169 0.00605 0.14109 0.04946 9 3 H 1S 0.10611 -0.04524 -0.08491 -0.18756 -0.20665 10 4 H 1S 0.10609 0.04333 -0.08602 -0.18868 0.20541 11 5 C 1S 0.43007 0.21790 0.09868 0.34078 0.34661 12 1PX 0.13313 -0.11482 -0.04826 0.09041 -0.16446 13 1PY 0.08997 -0.05160 -0.16113 -0.06298 0.11241 14 1PZ -0.07620 -0.03659 0.01690 0.16239 -0.01556 15 6 H 1S 0.13887 0.09633 0.04522 0.20919 0.20328 16 7 C 1S 0.43018 -0.21462 0.10364 0.34289 -0.34501 17 1PX -0.13042 -0.11302 0.04710 -0.09205 -0.16773 18 1PY 0.09284 0.05009 -0.16295 -0.06107 -0.10915 19 1PZ -0.07756 0.03703 0.01572 0.16173 0.01412 20 8 H 1S 0.13850 -0.09473 0.04778 0.21071 -0.20248 21 9 Cl 1S 0.12502 0.63496 0.60451 -0.28962 -0.28668 22 1PX 0.06247 0.03706 0.05217 0.06283 0.03616 23 1PY 0.09496 0.11606 0.07728 0.07456 0.13865 24 1PZ 0.03432 0.06166 0.05940 0.07793 0.05544 25 1D 0 -0.01291 -0.00022 0.00035 0.00082 -0.00452 26 1D+1 0.00749 0.00173 0.00428 0.01091 0.00196 27 1D-1 0.01062 0.00737 0.00601 0.01604 0.01080 28 1D+2 -0.00867 -0.01095 0.00410 0.00053 -0.01698 29 1D-2 0.02355 0.00360 0.00171 0.01007 0.00529 30 10 Cl 1S 0.12565 -0.62136 0.61874 -0.29008 0.28548 31 1PX -0.06085 0.03349 -0.05134 -0.06146 0.03295 32 1PY 0.09648 -0.11426 0.08010 0.07546 -0.13853 33 1PZ 0.03487 -0.06098 0.06130 0.07852 -0.05622 34 1D 0 -0.01287 0.00012 0.00044 0.00100 0.00435 35 1D+1 -0.00737 0.00153 -0.00423 -0.01067 0.00181 36 1D-1 0.01089 -0.00731 0.00626 0.01631 -0.01097 37 1D+2 -0.00959 0.01112 0.00387 0.00022 0.01713 38 1D-2 -0.02321 0.00307 -0.00189 -0.01006 0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.69137 -0.64920 -0.61220 -0.56207 -0.51414 1 1 C 1S 0.30952 0.09501 -0.03180 0.00143 -0.00254 2 1PX 0.23186 0.21787 -0.18410 -0.34305 -0.02601 3 1PY 0.11244 0.28256 0.01882 0.24637 -0.12263 4 1PZ -0.09570 -0.08572 0.24207 -0.18413 -0.00198 5 2 C 1S -0.30940 0.09628 -0.03074 0.00121 0.00264 6 1PX 0.22829 -0.21267 0.17982 0.35007 -0.00965 7 1PY -0.11436 0.28676 0.01711 0.23944 0.12263 8 1PZ 0.10092 -0.08989 0.24409 -0.17960 -0.00197 9 3 H 1S 0.31969 0.27104 -0.17009 -0.03445 -0.06456 10 4 H 1S -0.31940 0.27245 -0.16866 -0.03482 0.05765 11 5 C 1S 0.24778 0.05341 -0.05499 -0.00669 -0.00844 12 1PX -0.14023 -0.25230 0.08519 0.28386 -0.01116 13 1PY -0.10989 0.00257 0.32447 -0.29980 0.19048 14 1PZ 0.16102 0.32593 0.25458 0.22228 0.40968 15 6 H 1S 0.23436 0.29167 0.12084 0.01375 0.29246 16 7 C 1S -0.24806 0.05457 -0.05348 -0.00657 0.00631 17 1PX -0.13576 0.25021 -0.07937 -0.29206 0.00072 18 1PY 0.11550 -0.00425 0.32355 -0.29314 -0.19291 19 1PZ -0.15908 0.32987 0.25505 0.22057 -0.40854 20 8 H 1S -0.23323 0.29361 0.12060 0.01572 -0.28784 21 9 Cl 1S -0.11251 -0.00363 0.14740 -0.00716 0.07898 22 1PX 0.05463 -0.10225 -0.22823 0.18255 -0.21183 23 1PY 0.13420 0.00437 -0.31195 -0.13179 -0.37210 24 1PZ 0.13817 0.10882 -0.11473 0.12461 -0.00289 25 1D 0 0.00450 0.00784 0.00749 0.00419 0.00516 26 1D+1 0.00268 0.00289 -0.00335 0.00782 -0.00155 27 1D-1 0.01429 0.00950 -0.00123 0.00245 0.00266 28 1D+2 -0.00372 -0.00733 0.00048 0.01359 0.00514 29 1D-2 0.00298 -0.00677 -0.01000 0.00294 -0.00420 30 10 Cl 1S 0.11294 -0.00290 0.14669 -0.00627 -0.08100 31 1PX 0.05360 0.10286 0.22118 -0.18414 -0.19934 32 1PY -0.13445 -0.00016 -0.31406 -0.13151 0.38537 33 1PZ -0.13915 0.10920 -0.11618 0.12180 0.01529 34 1D 0 -0.00465 0.00802 0.00746 0.00421 -0.00499 35 1D+1 0.00248 -0.00269 0.00335 -0.00779 -0.00162 36 1D-1 -0.01427 0.00957 -0.00135 0.00238 -0.00228 37 1D+2 0.00361 -0.00694 0.00082 0.01350 -0.00557 38 1D-2 0.00296 0.00707 0.00988 -0.00344 -0.00386 11 12 13 14 15 O O O O O Eigenvalues -- -0.50606 -0.48226 -0.40938 -0.40425 -0.39804 1 1 C 1S -0.03381 0.03420 0.04008 0.00364 -0.04591 2 1PX 0.39397 -0.04992 0.04040 0.08995 -0.00560 3 1PY 0.05803 -0.29410 0.18306 -0.10482 0.07771 4 1PZ 0.00159 0.24529 0.42314 -0.06885 -0.07543 5 2 C 1S -0.03380 -0.03424 0.03886 0.00557 0.04617 6 1PX -0.39329 -0.04215 -0.04413 -0.09071 -0.00486 7 1PY 0.06754 0.29157 0.18803 -0.10796 -0.07912 8 1PZ -0.00490 -0.24947 0.41918 -0.06741 0.07317 9 3 H 1S 0.22478 -0.21523 -0.02136 0.04004 0.03512 10 4 H 1S 0.22633 0.21562 -0.01920 0.03805 -0.03699 11 5 C 1S 0.06108 -0.08743 -0.05085 0.02325 0.06479 12 1PX 0.39684 -0.03637 -0.14731 0.17034 0.06450 13 1PY 0.06366 -0.36720 0.02964 -0.01665 0.03646 14 1PZ 0.00591 0.16653 -0.11255 -0.07427 -0.04844 15 6 H 1S -0.09089 0.03546 -0.06680 -0.12194 -0.01795 16 7 C 1S 0.06098 0.08742 -0.05001 0.02064 -0.06586 17 1PX -0.39552 -0.02865 0.14887 -0.16757 0.07175 18 1PY 0.06510 0.36989 0.02982 -0.01388 -0.03641 19 1PZ -0.01069 -0.16416 -0.11449 -0.07243 0.05190 20 8 H 1S -0.10158 -0.03638 -0.06855 -0.12026 0.02398 21 9 Cl 1S 0.04444 -0.04274 -0.01404 0.00257 0.00682 22 1PX 0.14016 0.11056 0.33914 -0.37210 0.55218 23 1PY -0.25158 0.07665 -0.16575 -0.13116 -0.38988 24 1PZ -0.18047 0.33112 0.31440 0.51677 0.14356 25 1D 0 -0.00367 0.00536 -0.00262 -0.00051 0.00281 26 1D+1 0.00195 0.00058 -0.00005 0.00301 -0.00016 27 1D-1 -0.00448 0.00334 0.00058 -0.00351 -0.00022 28 1D+2 0.00654 0.00163 0.00133 -0.00234 -0.00808 29 1D-2 0.00219 -0.00028 -0.00456 0.00362 0.00460 30 10 Cl 1S 0.04149 0.04287 -0.01402 0.00245 -0.00675 31 1PX -0.15207 0.11159 -0.33857 0.38579 0.54518 32 1PY -0.23235 -0.07578 -0.16218 -0.13135 0.37993 33 1PZ -0.18233 -0.33262 0.31699 0.51103 -0.15480 34 1D 0 -0.00396 -0.00538 -0.00266 -0.00061 -0.00277 35 1D+1 -0.00212 0.00055 0.00008 -0.00307 -0.00005 36 1D-1 -0.00452 -0.00330 0.00063 -0.00342 0.00028 37 1D+2 0.00623 -0.00174 0.00154 -0.00229 0.00827 38 1D-2 -0.00250 -0.00023 0.00450 -0.00341 0.00446 16 17 18 19 20 O O V V V Eigenvalues -- -0.39040 -0.39020 -0.00380 0.01738 0.04839 1 1 C 1S -0.02622 0.05857 0.02027 -0.02818 0.02487 2 1PX -0.00826 0.00551 -0.00717 0.01420 -0.01646 3 1PY 0.34243 -0.17634 0.36628 -0.03755 -0.22620 4 1PZ 0.32784 0.05527 0.48445 -0.08044 -0.26454 5 2 C 1S -0.04097 -0.04982 -0.01973 -0.02693 -0.02531 6 1PX 0.01065 0.00705 -0.00542 -0.01370 -0.01630 7 1PY 0.37748 0.07327 -0.36806 -0.03627 0.22804 8 1PZ 0.29890 -0.14864 -0.48410 -0.07660 0.26289 9 3 H 1S 0.01465 -0.06781 -0.01209 0.00394 -0.00996 10 4 H 1S 0.03303 0.06158 0.01211 0.00348 0.00938 11 5 C 1S 0.02621 0.00779 0.10699 -0.19827 0.19430 12 1PX 0.18285 -0.03244 -0.07680 0.19603 -0.18551 13 1PY -0.12063 -0.06735 -0.17443 0.38347 -0.35518 14 1PZ -0.01956 0.16460 -0.09405 0.20646 -0.18506 15 6 H 1S -0.10283 0.14916 0.04002 -0.02926 -0.08443 16 7 C 1S 0.02332 -0.01387 -0.10887 -0.19718 -0.19288 17 1PX -0.18605 0.01927 -0.07377 -0.18824 -0.17889 18 1PY -0.09313 0.09801 0.17736 0.38569 0.35932 19 1PZ -0.06526 -0.15083 0.09665 0.20740 0.18553 20 8 H 1S -0.13896 -0.11512 -0.03939 -0.02837 0.08366 21 9 Cl 1S -0.00827 0.00558 -0.02472 0.04797 -0.04327 22 1PX -0.22199 0.34057 -0.11451 0.20342 -0.15972 23 1PY 0.35550 0.07708 -0.21887 0.37485 -0.29051 24 1PZ -0.17418 -0.53444 -0.09210 0.20048 -0.16224 25 1D 0 0.00210 0.00488 -0.00251 0.00494 -0.00324 26 1D+1 0.00394 0.00425 0.00227 -0.00611 0.00553 27 1D-1 0.00199 0.00300 0.00286 -0.01129 0.01026 28 1D+2 0.00210 -0.00321 -0.00571 0.00620 -0.00577 29 1D-2 0.00309 -0.00177 0.00656 -0.01128 0.00916 30 10 Cl 1S -0.00961 -0.00299 0.02503 0.04778 0.04319 31 1PX 0.32114 0.26517 -0.11156 -0.19552 -0.15397 32 1PY 0.32061 -0.18074 0.22344 0.37568 0.29157 33 1PZ -0.02017 0.55869 0.09481 0.20275 0.16466 34 1D 0 0.00064 -0.00530 0.00253 0.00478 0.00306 35 1D+1 -0.00259 0.00507 0.00234 0.00597 0.00538 36 1D-1 0.00119 -0.00347 -0.00303 -0.01149 -0.01046 37 1D+2 0.00293 0.00242 0.00603 0.00650 0.00598 38 1D-2 -0.00351 -0.00096 0.00634 0.01095 0.00888 21 22 23 24 25 V V V V V Eigenvalues -- 0.07828 0.09252 0.12158 0.17122 0.17493 1 1 C 1S -0.10195 -0.22677 0.07511 0.00800 0.32477 2 1PX -0.01682 -0.09494 0.34386 0.02545 -0.21342 3 1PY 0.11009 0.34205 -0.30783 -0.00110 0.04349 4 1PZ -0.10251 -0.25516 0.22141 0.03574 0.01553 5 2 C 1S 0.10210 -0.22701 -0.07508 0.00607 -0.32547 6 1PX -0.02028 0.10451 0.35233 -0.02889 -0.21371 7 1PY -0.10929 0.33852 0.30150 -0.00004 -0.04028 8 1PZ 0.10306 -0.25609 -0.21661 0.03670 -0.01871 9 3 H 1S -0.01336 -0.04777 -0.10834 -0.01316 -0.15258 10 4 H 1S 0.01330 -0.04761 0.10831 -0.01335 0.15347 11 5 C 1S 0.21360 0.23544 0.29179 -0.28133 0.25445 12 1PX 0.58024 -0.04446 0.16154 0.19277 -0.05242 13 1PY -0.23793 0.31496 0.23583 -0.06464 0.13574 14 1PZ 0.14011 -0.30630 -0.22882 -0.29930 0.23356 15 6 H 1S -0.00114 0.03215 0.00453 0.53997 -0.42453 16 7 C 1S -0.21356 0.23595 -0.29269 -0.27884 -0.25630 17 1PX 0.58659 0.05475 0.15373 -0.19060 -0.05496 18 1PY 0.22535 0.31532 -0.24047 -0.05662 -0.13278 19 1PZ -0.13417 -0.30382 0.22835 -0.29708 -0.23654 20 8 H 1S 0.00116 0.03145 -0.00345 0.53434 0.42803 21 9 Cl 1S -0.00355 -0.00439 -0.00344 0.00422 0.00116 22 1PX -0.08093 0.00411 -0.02176 -0.01161 0.00872 23 1PY 0.03054 -0.05212 -0.02089 0.01967 0.00553 24 1PZ -0.02001 0.02983 0.02056 0.02825 -0.00207 25 1D 0 0.00081 -0.00475 -0.00321 0.00100 -0.00097 26 1D+1 0.00475 -0.00188 0.00052 -0.00308 0.00173 27 1D-1 0.00070 0.00174 0.00116 -0.00427 0.00148 28 1D+2 0.00477 -0.00408 -0.00146 0.00338 -0.00110 29 1D-2 0.00616 0.00262 0.00400 -0.00118 0.00022 30 10 Cl 1S 0.00350 -0.00453 0.00356 0.00422 -0.00112 31 1PX -0.08143 -0.00493 -0.02138 0.01186 0.00859 32 1PY -0.02913 -0.05299 0.02216 0.01921 -0.00560 33 1PZ 0.01900 0.02857 -0.01999 0.02836 0.00225 34 1D 0 -0.00077 -0.00469 0.00320 0.00094 0.00097 35 1D+1 0.00480 0.00187 0.00052 0.00298 0.00171 36 1D-1 -0.00069 0.00186 -0.00126 -0.00436 -0.00158 37 1D+2 -0.00451 -0.00416 0.00165 0.00336 0.00108 38 1D-2 0.00630 -0.00248 0.00394 0.00101 0.00018 26 27 28 29 30 V V V V V Eigenvalues -- 0.18484 0.20441 0.20471 3.22935 3.23539 1 1 C 1S 0.40617 0.06939 -0.29962 0.00344 0.00310 2 1PX -0.31112 0.36271 -0.28748 -0.00283 0.00133 3 1PY 0.01611 0.25524 -0.15488 -0.00284 -0.00045 4 1PZ -0.06588 -0.20405 0.12733 0.00118 0.00273 5 2 C 1S -0.40570 -0.07118 -0.29899 0.00350 0.00302 6 1PX -0.31229 0.35691 0.28075 0.00273 -0.00135 7 1PY -0.01122 -0.26178 -0.15758 -0.00293 -0.00034 8 1PZ 0.06058 0.21105 0.13107 0.00120 0.00274 9 3 H 1S -0.15665 -0.48591 0.53675 -0.00069 0.00080 10 4 H 1S 0.15631 0.48916 0.53363 -0.00066 0.00078 11 5 C 1S -0.06825 -0.09574 -0.00883 0.02404 0.02154 12 1PX 0.15223 -0.06691 -0.02304 0.01334 -0.01051 13 1PY 0.03668 -0.05234 0.02187 -0.01502 -0.00462 14 1PZ -0.27890 0.03425 -0.02932 -0.00446 0.00393 15 6 H 1S 0.31432 0.01940 0.01337 0.00136 0.00887 16 7 C 1S 0.07073 0.09538 -0.00903 0.02400 0.02152 17 1PX 0.15093 -0.06548 0.02434 -0.01361 0.01034 18 1PY -0.04132 0.05393 0.02170 -0.01471 -0.00480 19 1PZ 0.28326 -0.03509 -0.02794 -0.00455 0.00380 20 8 H 1S -0.31963 -0.01868 0.01260 0.00143 0.00882 21 9 Cl 1S 0.00031 0.00064 -0.00034 -0.00019 -0.00276 22 1PX -0.00612 0.00598 0.00056 0.00338 -0.00688 23 1PY -0.00597 0.00226 -0.00552 0.00211 0.00113 24 1PZ 0.02165 -0.00344 0.00364 0.00183 0.00161 25 1D 0 -0.00079 0.00091 0.00024 0.06920 -0.21868 26 1D+1 -0.00126 -0.00034 -0.00056 -0.40796 -0.23410 27 1D-1 -0.00165 -0.00050 -0.00034 -0.00099 -0.36586 28 1D+2 0.00060 0.00051 0.00040 -0.24743 0.50762 29 1D-2 -0.00045 -0.00146 -0.00110 -0.51770 -0.08555 30 10 Cl 1S -0.00027 -0.00066 -0.00032 -0.00018 -0.00276 31 1PX -0.00606 0.00595 -0.00076 -0.00335 0.00693 32 1PY 0.00647 -0.00253 -0.00544 0.00219 0.00101 33 1PZ -0.02163 0.00344 0.00360 0.00184 0.00161 34 1D 0 0.00080 -0.00090 0.00025 0.06802 -0.22063 35 1D+1 -0.00126 -0.00033 0.00056 0.40811 0.22532 36 1D-1 0.00168 0.00052 -0.00035 -0.00843 -0.36786 37 1D+2 -0.00063 -0.00057 0.00046 -0.22740 0.50767 38 1D-2 -0.00044 -0.00143 0.00110 0.52391 0.06700 31 32 33 34 35 V V V V V Eigenvalues -- 3.23771 3.25214 3.25701 3.26154 3.26270 1 1 C 1S -0.01008 0.00583 0.00027 0.00415 -0.00494 2 1PX 0.00100 0.00211 0.00021 0.00270 -0.00295 3 1PY 0.00658 -0.00289 -0.00053 -0.00308 0.00298 4 1PZ 0.00119 -0.00040 -0.00325 -0.00206 -0.00150 5 2 C 1S -0.01017 0.00586 0.00040 -0.00397 0.00473 6 1PX -0.00084 -0.00221 -0.00029 0.00276 -0.00299 7 1PY 0.00666 -0.00285 -0.00063 0.00291 -0.00280 8 1PZ 0.00116 -0.00035 -0.00333 0.00187 0.00145 9 3 H 1S -0.00208 0.00287 0.00081 0.00238 -0.00146 10 4 H 1S -0.00212 0.00289 0.00092 -0.00231 0.00139 11 5 C 1S -0.01243 0.00320 -0.01596 0.00800 0.02353 12 1PX 0.00120 -0.00143 0.00231 -0.00382 -0.01177 13 1PY -0.00327 0.00392 0.00588 -0.00837 -0.00568 14 1PZ 0.01467 -0.00849 0.00126 0.00927 -0.00768 15 6 H 1S 0.00089 -0.00409 -0.00410 0.00714 0.00461 16 7 C 1S -0.01211 0.00295 -0.01544 -0.00867 -0.02384 17 1PX -0.00123 0.00130 -0.00195 -0.00385 -0.01169 18 1PY -0.00343 0.00389 0.00552 0.00880 0.00584 19 1PZ 0.01454 -0.00830 0.00161 -0.00925 0.00794 20 8 H 1S 0.00097 -0.00413 -0.00373 -0.00737 -0.00456 21 9 Cl 1S 0.00100 -0.00022 -0.00050 -0.00011 -0.00078 22 1PX 0.00175 -0.00005 -0.00438 0.00114 0.00210 23 1PY -0.00234 -0.00073 0.00020 0.00021 -0.00019 24 1PZ 0.00240 0.00104 0.00049 -0.00025 -0.00025 25 1D 0 -0.22511 0.47915 -0.41033 -0.41168 0.39963 26 1D+1 -0.43321 -0.29753 -0.05035 -0.15074 -0.02887 27 1D-1 -0.05573 0.27504 0.54860 -0.52385 -0.40846 28 1D+2 -0.26319 0.29535 0.16921 -0.15204 0.37016 29 1D-2 0.43748 0.15945 -0.09535 0.00579 -0.16477 30 10 Cl 1S 0.00099 -0.00022 -0.00052 0.00010 0.00079 31 1PX -0.00180 0.00007 0.00435 0.00128 0.00213 32 1PY -0.00232 -0.00074 0.00013 -0.00024 0.00015 33 1PZ 0.00241 0.00105 0.00047 0.00026 0.00025 34 1D 0 -0.22438 0.47061 -0.41579 0.40681 -0.40841 35 1D+1 0.43095 0.30402 0.06255 -0.13736 -0.02400 36 1D-1 -0.06063 0.26594 0.52463 0.54670 0.41655 37 1D+2 -0.27561 0.28338 0.17128 0.16214 -0.37862 38 1D-2 -0.42556 -0.16825 0.09152 0.00332 -0.14993 36 37 38 V V V Eigenvalues -- 3.28000 3.29665 3.30108 1 1 C 1S -0.00102 0.00371 0.00000 2 1PX -0.00178 0.00188 0.00088 3 1PY 0.00036 -0.00278 0.00034 4 1PZ -0.00010 -0.00085 0.00022 5 2 C 1S 0.00098 -0.00363 0.00001 6 1PX -0.00172 0.00199 0.00082 7 1PY -0.00031 0.00269 -0.00036 8 1PZ 0.00010 0.00081 -0.00022 9 3 H 1S -0.00143 0.00136 0.00098 10 4 H 1S 0.00138 -0.00137 -0.00096 11 5 C 1S -0.00311 -0.01107 0.00018 12 1PX -0.00725 0.00378 0.00039 13 1PY 0.00591 0.00468 0.00023 14 1PZ 0.00271 0.00301 -0.00144 15 6 H 1S 0.00399 -0.00252 0.00094 16 7 C 1S 0.00315 0.01106 -0.00017 17 1PX -0.00744 0.00368 0.00039 18 1PY -0.00580 -0.00473 -0.00027 19 1PZ -0.00276 -0.00305 0.00143 20 8 H 1S -0.00393 0.00255 -0.00095 21 9 Cl 1S 0.00162 -0.00149 -0.00005 22 1PX 0.00457 -0.00878 -0.00029 23 1PY 0.00279 0.00214 -0.00232 24 1PZ 0.00182 0.00099 0.00387 25 1D 0 -0.16243 0.36231 -0.10669 26 1D+1 0.31233 0.17813 0.58885 27 1D-1 -0.06096 -0.18916 -0.06677 28 1D+2 0.35292 -0.45306 -0.07030 29 1D-2 0.49596 0.30595 -0.36155 30 10 Cl 1S -0.00161 0.00148 0.00005 31 1PX 0.00450 -0.00879 -0.00026 32 1PY -0.00286 -0.00198 0.00231 33 1PZ -0.00183 -0.00097 -0.00386 34 1D 0 0.16104 -0.36349 0.10537 35 1D+1 0.31375 0.17962 0.59164 36 1D-1 0.05404 0.18746 0.05712 37 1D+2 -0.33670 0.46614 0.05969 38 1D-2 0.51072 0.29147 -0.36570 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13082 2 1PX 0.07205 1.02941 3 1PY 0.04883 0.03369 0.99604 4 1PZ -0.03342 -0.01860 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0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 Cl 1S 1.99027 22 1PX 0.00000 1.82498 23 1PY 0.00000 0.00000 1.44517 24 1PZ 0.00000 0.00000 0.00000 1.84393 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00091 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.00068 27 1D-1 0.00000 0.00189 28 1D+2 0.00000 0.00000 0.00182 29 1D-2 0.00000 0.00000 0.00000 0.00191 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.99029 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.83607 32 1PY 0.00000 1.43855 33 1PZ 0.00000 0.00000 1.83976 34 1D 0 0.00000 0.00000 0.00000 0.00092 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00065 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D-1 0.00193 37 1D+2 0.00000 0.00186 38 1D-2 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 C 1S 1.13082 2 1PX 1.02941 3 1PY 0.99604 4 1PZ 1.00097 5 2 C 1S 1.13084 6 1PX 1.02755 7 1PY 0.99716 8 1PZ 1.00085 9 3 H 1S 0.82662 10 4 H 1S 0.82669 11 5 C 1S 1.13057 12 1PX 0.97581 13 1PY 0.91462 14 1PZ 1.04808 15 6 H 1S 0.83602 16 7 C 1S 1.13057 17 1PX 0.97775 18 1PY 0.91251 19 1PZ 1.04766 20 8 H 1S 0.83605 21 9 Cl 1S 1.99027 22 1PX 1.82498 23 1PY 1.44517 24 1PZ 1.84393 25 1D 0 0.00091 26 1D+1 0.00068 27 1D-1 0.00189 28 1D+2 0.00182 29 1D-2 0.00191 30 10 Cl 1S 1.99029 31 1PX 1.83607 32 1PY 1.43855 33 1PZ 1.83976 34 1D 0 0.00092 35 1D+1 0.00065 36 1D-1 0.00193 37 1D+2 0.00186 38 1D-2 0.00185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156399 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826615 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826690 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069074 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836017 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 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.068490 0.000000 0.000000 0.000000 8 H 0.000000 0.836053 0.000000 0.000000 9 Cl 0.000000 0.000000 7.111555 0.000000 10 Cl 0.000000 0.000000 0.000000 7.111875 Mulliken charges: 1 1 C -0.157232 2 C -0.156399 3 H 0.173385 4 H 0.173310 5 C -0.069074 6 H 0.163983 7 C -0.068490 8 H 0.163947 9 Cl -0.111555 10 Cl -0.111875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016152 2 C 0.016911 5 C 0.094910 7 C 0.095457 9 Cl -0.111555 10 Cl -0.111875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0245 Y= 2.8852 Z= 1.2526 Tot= 3.1455 N-N= 1.405471595505D+02 E-N=-2.424019537249D+02 KE=-1.702095483098D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156172 -1.076769 2 O -0.975682 -0.604373 3 O -0.968825 -0.616352 4 O -0.855514 -0.757387 5 O -0.836207 -0.743379 6 O -0.691375 -0.656301 7 O -0.649196 -0.595605 8 O -0.612204 -0.491657 9 O -0.562074 -0.455215 10 O -0.514138 -0.413736 11 O -0.506061 -0.405593 12 O -0.482262 -0.382970 13 O -0.409384 -0.303768 14 O -0.404252 -0.245672 15 O -0.398045 -0.226611 16 O -0.390396 -0.298254 17 O -0.390197 -0.236835 18 V -0.003799 -0.229158 19 V 0.017382 -0.147110 20 V 0.048392 -0.165175 21 V 0.078283 -0.190305 22 V 0.092519 -0.194496 23 V 0.121578 -0.174617 24 V 0.171225 -0.240600 25 V 0.174935 -0.228301 26 V 0.184839 -0.191275 27 V 0.204406 -0.189597 28 V 0.204712 -0.221980 29 V 3.229351 3.184837 30 V 3.235392 3.191493 31 V 3.237708 3.186940 32 V 3.252140 3.198422 33 V 3.257007 3.199893 34 V 3.261542 3.219216 35 V 3.262699 3.221283 36 V 3.279999 3.235067 37 V 3.296646 3.235193 38 V 3.301080 3.238836 Total kinetic energy from orbitals=-1.702095483098D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092118 0.000038218 -0.000075215 2 6 -0.000007139 0.000062621 0.000088612 3 1 -0.000022307 -0.000003399 -0.000009988 4 1 0.000001755 0.000002694 0.000019605 5 6 0.000034487 0.000035057 0.000062781 6 1 0.000002555 -0.000008334 -0.000000550 7 6 0.000035626 0.000053139 -0.000037499 8 1 0.000005907 0.000003148 -0.000020500 9 17 0.000520212 -0.000128879 -0.000150768 10 17 -0.000478978 -0.000054265 0.000123522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520212 RMS 0.000141235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534093 RMS 0.000198917 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00558 0.01160 0.01807 0.04244 0.05523 Eigenvalues --- 0.06313 0.06324 0.07101 0.09164 0.10096 Eigenvalues --- 0.10543 0.15996 0.15998 0.22255 0.25210 Eigenvalues --- 0.27808 0.29652 0.29698 0.30054 0.33321 Eigenvalues --- 0.33360 0.37902 0.37902 0.51725 RFO step: Lambda=-2.54875442D-05 EMin= 5.57969087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00613637 RMS(Int)= 0.00002036 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54034 -0.00001 0.00000 -0.00007 -0.00007 2.54027 R2 2.01208 -0.00001 0.00000 -0.00004 -0.00004 2.01204 R3 2.87824 0.00011 0.00000 0.00029 0.00029 2.87853 R4 2.01209 -0.00001 0.00000 -0.00002 -0.00002 2.01207 R5 2.87836 -0.00007 0.00000 -0.00016 -0.00016 2.87820 R6 2.08491 0.00000 0.00000 -0.00001 -0.00001 2.08490 R7 2.97257 -0.00053 0.00000 -0.00194 -0.00194 2.97064 R8 3.32269 -0.00018 0.00000 -0.00061 -0.00061 3.32207 R9 2.08423 -0.00001 0.00000 -0.00004 -0.00004 2.08419 R10 3.32364 -0.00009 0.00000 -0.00030 -0.00030 3.32334 A1 2.39035 0.00001 0.00000 0.00006 0.00007 2.39042 A2 1.64591 -0.00006 0.00000 -0.00024 -0.00026 1.64565 A3 2.24684 0.00005 0.00000 0.00024 0.00024 2.24708 A4 2.39012 0.00007 0.00000 0.00020 0.00020 2.39032 A5 1.64599 -0.00012 0.00000 -0.00038 -0.00039 1.64559 A6 2.24703 0.00005 0.00000 0.00012 0.00012 2.24714 A7 2.04071 -0.00007 0.00000 0.00124 0.00125 2.04195 A8 1.49556 0.00018 0.00000 0.00055 0.00054 1.49610 A9 1.98123 0.00001 0.00000 -0.00032 -0.00032 1.98091 A10 2.01605 0.00003 0.00000 0.00112 0.00112 2.01717 A11 1.90483 0.00029 0.00000 0.00215 0.00215 1.90697 A12 2.00096 -0.00053 0.00000 -0.00550 -0.00549 1.99546 A13 1.49571 0.00001 0.00000 0.00013 0.00012 1.49583 A14 2.04459 0.00002 0.00000 0.00081 0.00081 2.04540 A15 1.97502 0.00019 0.00000 0.00242 0.00242 1.97744 A16 2.01814 0.00009 0.00000 0.00105 0.00105 2.01919 A17 1.99899 -0.00049 0.00000 -0.00550 -0.00549 1.99349 A18 1.90629 0.00014 0.00000 0.00075 0.00074 1.90703 D1 0.00183 0.00001 0.00000 0.00292 0.00292 0.00474 D2 3.13208 -0.00017 0.00000 -0.00314 -0.00313 3.12895 D3 -3.12564 0.00016 0.00000 -0.00170 -0.00169 -3.12733 D4 0.00462 -0.00003 0.00000 -0.00775 -0.00775 -0.00313 D5 -0.00447 0.00003 0.00000 0.00750 0.00750 0.00303 D6 -2.04083 -0.00008 0.00000 0.00610 0.00610 -2.03472 D7 2.00056 -0.00049 0.00000 0.00183 0.00182 2.00238 D8 -3.13370 0.00015 0.00000 0.00347 0.00347 -3.13023 D9 1.11313 0.00005 0.00000 0.00206 0.00207 1.11519 D10 -1.12867 -0.00036 0.00000 -0.00221 -0.00221 -1.13088 D11 2.02876 0.00014 0.00000 0.00928 0.00928 2.03804 D12 -0.00447 0.00003 0.00000 0.00750 0.00750 0.00303 D13 -2.01233 0.00053 0.00000 0.01333 0.01333 -1.99900 D14 -1.12275 -0.00002 0.00000 0.00398 0.00398 -1.11877 D15 3.12720 -0.00013 0.00000 0.00220 0.00221 3.12941 D16 1.11934 0.00037 0.00000 0.00803 0.00803 1.12738 D17 0.00394 -0.00002 0.00000 -0.00662 -0.00662 -0.00268 D18 2.06562 0.00001 0.00000 -0.00547 -0.00547 2.06015 D19 -1.97752 -0.00018 0.00000 -0.00871 -0.00871 -1.98623 D20 -2.05295 -0.00004 0.00000 -0.00848 -0.00848 -2.06142 D21 0.00873 -0.00001 0.00000 -0.00732 -0.00732 0.00140 D22 2.24877 -0.00020 0.00000 -0.01057 -0.01056 2.23821 D23 1.99244 0.00001 0.00000 -0.00738 -0.00738 1.98506 D24 -2.22907 0.00005 0.00000 -0.00623 -0.00623 -2.23530 D25 0.01097 -0.00015 0.00000 -0.00947 -0.00947 0.00150 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.019885 0.001800 NO RMS Displacement 0.006138 0.001200 NO Predicted change in Energy=-1.276907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785707 0.856472 -0.003388 2 6 0 -2.082203 1.207977 0.047173 3 1 0 0.092537 1.191682 -0.503356 4 1 0 -2.705662 1.948073 -0.396930 5 6 0 -2.462640 0.100028 1.020565 6 1 0 -2.836539 0.410230 2.011120 7 6 0 -0.945602 -0.308251 0.965196 8 1 0 -0.398911 -0.247497 1.921144 9 17 0 -3.558676 -1.090549 0.333779 10 17 0 -0.646739 -1.875013 0.224428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344252 0.000000 3 H 1.064728 2.243399 0.000000 4 H 2.243367 1.064740 2.900581 0.000000 5 C 2.105419 1.523080 3.169064 2.341713 0.000000 6 H 2.909173 2.250003 3.938622 2.860209 1.103280 7 C 1.523254 2.105606 2.341832 3.169258 1.571992 8 H 2.252150 2.909234 2.861985 3.938920 2.278331 9 Cl 3.404986 2.746878 4.386425 3.239566 1.757966 10 Cl 2.744489 3.405408 3.237409 4.386483 2.798592 6 7 8 9 10 6 H 0.000000 7 C 2.277239 0.000000 8 H 2.526407 1.102904 0.000000 9 Cl 2.363746 2.799791 3.635186 0.000000 10 Cl 3.634533 1.758636 2.364122 3.017733 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673735 1.674568 -0.332265 2 6 0 -0.670512 1.677504 -0.330386 3 1 0 1.452526 2.238821 -0.789156 4 1 0 -1.448052 2.243052 -0.787833 5 6 0 -0.785629 0.482908 0.607411 6 1 0 -1.262865 0.658953 1.586432 7 6 0 0.786363 0.482285 0.609052 8 1 0 1.263540 0.656350 1.588032 9 17 0 -1.509716 -0.931445 -0.144750 10 17 0 1.508017 -0.933306 -0.144682 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0888700 2.3882408 1.5009648 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6164089622 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\correct(2Z4E)-25-dichlorohexa-24-diene-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000241 -0.000405 -0.004631 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.337121825316E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229348 0.000259654 0.000406201 2 6 -0.000216543 -0.000320669 -0.000450827 3 1 -0.000016976 -0.000026811 -0.000029056 4 1 0.000028551 0.000048244 0.000070699 5 6 -0.000259219 0.000530260 0.000717386 6 1 -0.000114004 -0.000022913 -0.000092230 7 6 0.000266133 -0.000257201 -0.000314748 8 1 0.000080374 0.000078611 -0.000107770 9 17 -0.000134418 -0.000067688 -0.000171442 10 17 0.000136754 -0.000221487 -0.000028214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717386 RMS 0.000252581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574086 RMS 0.000122650 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.84D-06 DEPred=-1.28D-05 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 5.0454D-01 1.0628D-01 Trust test= 6.92D-01 RLast= 3.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00695 0.01150 0.01821 0.04125 0.05561 Eigenvalues --- 0.05761 0.06434 0.07117 0.08841 0.09997 Eigenvalues --- 0.11223 0.15995 0.15998 0.22217 0.27532 Eigenvalues --- 0.27940 0.29665 0.30053 0.31190 0.33336 Eigenvalues --- 0.33391 0.37901 0.37902 0.51848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.97709030D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75652 0.24348 Iteration 1 RMS(Cart)= 0.00244085 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54027 0.00014 0.00002 0.00016 0.00018 2.54045 R2 2.01204 -0.00001 0.00001 -0.00003 -0.00002 2.01202 R3 2.87853 -0.00004 -0.00007 -0.00001 -0.00008 2.87845 R4 2.01207 -0.00001 0.00000 -0.00003 -0.00003 2.01204 R5 2.87820 0.00002 0.00004 0.00001 0.00005 2.87826 R6 2.08490 -0.00005 0.00000 -0.00012 -0.00012 2.08478 R7 2.97064 0.00057 0.00047 0.00085 0.00132 2.97195 R8 3.32207 0.00020 0.00015 0.00024 0.00039 3.32246 R9 2.08419 -0.00005 0.00001 -0.00013 -0.00012 2.08407 R10 3.32334 0.00023 0.00007 0.00047 0.00054 3.32388 A1 2.39042 -0.00004 -0.00002 -0.00010 -0.00012 2.39030 A2 1.64565 0.00007 0.00006 0.00007 0.00013 1.64578 A3 2.24708 -0.00003 -0.00006 0.00000 -0.00005 2.24703 A4 2.39032 -0.00005 -0.00005 -0.00006 -0.00011 2.39020 A5 1.64559 0.00008 0.00010 0.00018 0.00027 1.64587 A6 2.24714 -0.00003 -0.00003 -0.00006 -0.00009 2.24705 A7 2.04195 0.00007 -0.00030 0.00098 0.00068 2.04263 A8 1.49610 -0.00010 -0.00013 -0.00017 -0.00030 1.49580 A9 1.98091 -0.00010 0.00008 -0.00147 -0.00139 1.97952 A10 2.01717 0.00017 -0.00027 0.00196 0.00168 2.01885 A11 1.90697 -0.00003 -0.00052 0.00078 0.00026 1.90723 A12 1.99546 -0.00002 0.00134 -0.00244 -0.00111 1.99436 A13 1.49583 -0.00005 -0.00003 -0.00006 -0.00009 1.49574 A14 2.04540 -0.00010 -0.00020 -0.00121 -0.00140 2.04400 A15 1.97744 0.00008 -0.00059 0.00169 0.00110 1.97854 A16 2.01919 -0.00001 -0.00026 0.00067 0.00042 2.01961 A17 1.99349 0.00017 0.00134 -0.00123 0.00011 1.99360 A18 1.90703 -0.00007 -0.00018 0.00008 -0.00010 1.90693 D1 0.00474 -0.00008 -0.00071 -0.00304 -0.00375 0.00099 D2 3.12895 0.00006 0.00076 0.00059 0.00136 3.13031 D3 -3.12733 0.00003 0.00041 0.00000 0.00041 -3.12692 D4 -0.00313 0.00017 0.00189 0.00364 0.00553 0.00240 D5 0.00303 -0.00017 -0.00183 -0.00353 -0.00535 -0.00232 D6 -2.03472 -0.00011 -0.00149 -0.00405 -0.00554 -2.04026 D7 2.00238 0.00001 -0.00044 -0.00470 -0.00515 1.99724 D8 -3.13023 -0.00007 -0.00084 -0.00086 -0.00171 -3.13194 D9 1.11519 -0.00001 -0.00050 -0.00138 -0.00189 1.11331 D10 -1.13088 0.00011 0.00054 -0.00204 -0.00150 -1.13238 D11 2.03804 -0.00001 -0.00226 -0.00123 -0.00349 2.03455 D12 0.00303 -0.00017 -0.00183 -0.00353 -0.00535 -0.00232 D13 -1.99900 -0.00009 -0.00324 -0.00060 -0.00385 -2.00284 D14 -1.11877 0.00011 -0.00097 0.00195 0.00099 -1.11779 D15 3.12941 -0.00005 -0.00054 -0.00034 -0.00088 3.12853 D16 1.12738 0.00003 -0.00196 0.00258 0.00063 1.12801 D17 -0.00268 0.00015 0.00161 0.00311 0.00473 0.00205 D18 2.06015 0.00001 0.00133 0.00185 0.00318 2.06333 D19 -1.98623 0.00006 0.00212 0.00142 0.00354 -1.98269 D20 -2.06142 0.00009 0.00206 0.00177 0.00383 -2.05759 D21 0.00140 -0.00005 0.00178 0.00050 0.00228 0.00369 D22 2.23821 0.00000 0.00257 0.00008 0.00265 2.24086 D23 1.98506 -0.00002 0.00180 0.00113 0.00293 1.98798 D24 -2.23530 -0.00016 0.00152 -0.00014 0.00138 -2.23392 D25 0.00150 -0.00010 0.00231 -0.00056 0.00174 0.00324 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.006911 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-3.385593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785044 0.857944 -0.001220 2 6 0 -2.082679 1.206166 0.045188 3 1 0 0.093538 1.194441 -0.499699 4 1 0 -2.706289 1.945357 -0.400170 5 6 0 -2.462740 0.100758 1.021655 6 1 0 -2.836655 0.412828 2.011549 7 6 0 -0.945417 -0.308920 0.964640 8 1 0 -0.397526 -0.249601 1.919917 9 17 0 -3.559144 -1.090563 0.336224 10 17 0 -0.648188 -1.875258 0.221646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344347 0.000000 3 H 1.064715 2.243425 0.000000 4 H 2.243393 1.064724 2.900485 0.000000 5 C 2.105770 1.523109 3.169418 2.341677 0.000000 6 H 2.908345 2.250431 3.937425 2.860424 1.103218 7 C 1.523212 2.105764 2.341753 3.169407 1.572691 8 H 2.251132 2.910946 2.860235 3.940943 2.279196 9 Cl 3.406784 2.745836 4.388860 3.238278 1.758170 10 Cl 2.745686 3.403539 3.239374 4.384009 2.799509 6 7 8 9 10 6 H 0.000000 7 C 2.278974 0.000000 8 H 2.529142 1.102841 0.000000 9 Cl 2.364083 2.799543 3.634712 0.000000 10 Cl 3.637097 1.758920 2.364258 3.017042 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677564 1.675112 -0.329485 2 6 0 -0.666775 1.676927 -0.333632 3 1 0 1.457833 2.239257 -0.783952 4 1 0 -1.442635 2.242782 -0.793510 5 6 0 -0.785520 0.485207 0.607411 6 1 0 -1.264227 0.664088 1.585129 7 6 0 0.787163 0.480742 0.609473 8 1 0 1.264889 0.653177 1.588402 9 17 0 -1.511177 -0.928962 -0.144060 10 17 0 1.505856 -0.936169 -0.145274 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0880563 2.3887454 1.5010331 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6108079334 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\correct(2Z4E)-25-dichlorohexa-24-diene-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000102 0.000917 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.337096993118E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059010 -0.000170033 -0.000058467 2 6 0.000047640 0.000056738 0.000073825 3 1 -0.000009420 0.000002024 -0.000003834 4 1 0.000008281 0.000013992 0.000013552 5 6 -0.000032638 0.000151749 0.000136102 6 1 0.000011791 -0.000047288 -0.000124365 7 6 0.000134561 0.000045670 0.000059047 8 1 0.000027647 -0.000004290 -0.000029335 9 17 -0.000197350 -0.000111136 -0.000087269 10 17 0.000068497 0.000062573 0.000020743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197350 RMS 0.000081861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232396 RMS 0.000059486 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.48D-06 DEPred=-3.39D-06 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.0454D-01 5.1674D-02 Trust test= 7.33D-01 RLast= 1.72D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00822 0.01150 0.01841 0.04452 0.05305 Eigenvalues --- 0.05929 0.06497 0.07322 0.09252 0.10387 Eigenvalues --- 0.11207 0.15997 0.15998 0.22175 0.26717 Eigenvalues --- 0.27953 0.29867 0.30014 0.30751 0.33330 Eigenvalues --- 0.33600 0.37898 0.37902 0.51822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.44126116D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72667 0.20744 0.06588 Iteration 1 RMS(Cart)= 0.00152981 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54045 -0.00002 -0.00004 0.00006 0.00001 2.54046 R2 2.01202 -0.00001 0.00001 -0.00003 -0.00002 2.01200 R3 2.87845 -0.00008 0.00000 -0.00022 -0.00022 2.87823 R4 2.01204 0.00000 0.00001 -0.00002 -0.00001 2.01203 R5 2.87826 -0.00001 0.00000 0.00000 0.00000 2.87826 R6 2.08478 -0.00013 0.00003 -0.00034 -0.00031 2.08447 R7 2.97195 0.00019 -0.00023 0.00107 0.00084 2.97279 R8 3.32246 0.00023 -0.00007 0.00072 0.00065 3.32311 R9 2.08407 -0.00001 0.00004 -0.00009 -0.00005 2.08401 R10 3.32388 -0.00005 -0.00013 0.00012 -0.00001 3.32387 A1 2.39030 -0.00003 0.00003 -0.00015 -0.00012 2.39018 A2 1.64578 0.00005 -0.00002 0.00019 0.00017 1.64595 A3 2.24703 -0.00002 0.00000 -0.00003 -0.00003 2.24699 A4 2.39020 -0.00002 0.00002 -0.00011 -0.00009 2.39011 A5 1.64587 0.00003 -0.00005 0.00017 0.00012 1.64599 A6 2.24705 -0.00001 0.00002 -0.00006 -0.00004 2.24701 A7 2.04263 0.00000 -0.00027 0.00029 0.00002 2.04266 A8 1.49580 -0.00005 0.00005 -0.00025 -0.00020 1.49560 A9 1.97952 0.00000 0.00040 -0.00084 -0.00044 1.97908 A10 2.01885 0.00000 -0.00053 0.00093 0.00039 2.01925 A11 1.90723 -0.00005 -0.00021 0.00010 -0.00012 1.90711 A12 1.99436 0.00010 0.00066 -0.00032 0.00035 1.99470 A13 1.49574 -0.00003 0.00002 -0.00011 -0.00009 1.49565 A14 2.04400 0.00002 0.00033 -0.00074 -0.00041 2.04359 A15 1.97854 -0.00005 -0.00046 0.00039 -0.00007 1.97847 A16 2.01961 0.00004 -0.00018 0.00060 0.00042 2.02003 A17 1.99360 0.00006 0.00033 0.00016 0.00049 1.99409 A18 1.90693 -0.00004 -0.00002 -0.00023 -0.00025 1.90668 D1 0.00099 0.00001 0.00083 -0.00044 0.00039 0.00138 D2 3.13031 0.00000 -0.00016 -0.00042 -0.00058 3.12973 D3 -3.12692 -0.00004 0.00000 -0.00132 -0.00133 -3.12825 D4 0.00240 -0.00005 -0.00100 -0.00130 -0.00230 0.00010 D5 -0.00232 0.00005 0.00097 0.00126 0.00223 -0.00009 D6 -2.04026 0.00002 0.00111 0.00076 0.00187 -2.03839 D7 1.99724 0.00010 0.00129 0.00143 0.00271 1.99995 D8 -3.13194 0.00000 0.00024 0.00049 0.00072 -3.13122 D9 1.11331 -0.00003 0.00038 -0.00001 0.00037 1.11368 D10 -1.13238 0.00005 0.00056 0.00066 0.00121 -1.13117 D11 2.03455 0.00002 0.00034 0.00223 0.00257 2.03712 D12 -0.00232 0.00005 0.00097 0.00126 0.00223 -0.00009 D13 -2.00284 -0.00004 0.00017 0.00181 0.00199 -2.00086 D14 -1.11779 0.00001 -0.00053 0.00225 0.00172 -1.11607 D15 3.12853 0.00004 0.00010 0.00128 0.00137 3.12990 D16 1.12801 -0.00005 -0.00070 0.00183 0.00113 1.12914 D17 0.00205 -0.00005 -0.00086 -0.00111 -0.00197 0.00008 D18 2.06333 -0.00003 -0.00051 -0.00190 -0.00241 2.06092 D19 -1.98269 0.00001 -0.00039 -0.00150 -0.00190 -1.98459 D20 -2.05759 -0.00002 -0.00049 -0.00147 -0.00196 -2.05955 D21 0.00369 0.00000 -0.00014 -0.00226 -0.00240 0.00129 D22 2.24086 0.00003 -0.00003 -0.00187 -0.00189 2.23896 D23 1.98798 -0.00005 -0.00031 -0.00219 -0.00250 1.98548 D24 -2.23392 -0.00003 0.00003 -0.00298 -0.00294 -2.23687 D25 0.00324 0.00000 0.00015 -0.00258 -0.00243 0.00081 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004124 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-8.001760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785450 0.856968 -0.002165 2 6 0 -2.082605 1.206732 0.046228 3 1 0 0.092808 1.192878 -0.501592 4 1 0 -2.705878 1.946886 -0.397990 5 6 0 -2.463071 0.100539 1.021646 6 1 0 -2.837800 0.411744 2.011323 7 6 0 -0.945195 -0.308832 0.964898 8 1 0 -0.396741 -0.248029 1.919726 9 17 0 -3.559518 -1.089998 0.334041 10 17 0 -0.646694 -1.875736 0.223616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344354 0.000000 3 H 1.064706 2.243372 0.000000 4 H 2.243356 1.064720 2.900328 0.000000 5 C 2.105893 1.523108 3.169539 2.341650 0.000000 6 H 2.909381 2.250316 3.938702 2.859870 1.103055 7 C 1.523096 2.105847 2.341619 3.169501 1.573134 8 H 2.250729 2.910062 2.859835 3.939743 2.279861 9 Cl 3.405755 2.745738 4.387402 3.238401 1.758515 10 Cl 2.745523 3.405130 3.238701 4.386237 2.800310 6 7 8 9 10 6 H 0.000000 7 C 2.279515 0.000000 8 H 2.530308 1.102812 0.000000 9 Cl 2.364187 2.800515 3.636821 0.000000 10 Cl 3.637225 1.758917 2.364042 3.018961 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673472 1.675385 -0.331295 2 6 0 -0.670882 1.676048 -0.331950 3 1 0 1.451980 2.240445 -0.787619 4 1 0 -1.448347 2.241293 -0.789852 5 6 0 -0.786349 0.483322 0.608224 6 1 0 -1.264904 0.660264 1.586185 7 6 0 0.786785 0.482459 0.608870 8 1 0 1.265402 0.657515 1.586866 9 17 0 -1.510136 -0.931556 -0.144523 10 17 0 1.508824 -0.933314 -0.144811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0888627 2.3863102 1.5002827 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6010595113 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\correct(2Z4E)-25-dichlorohexa-24-diene-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 -0.000099 -0.001006 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.337089331618E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047701 0.000010947 0.000065413 2 6 0.000031958 -0.000069208 -0.000045440 3 1 -0.000001443 -0.000006011 -0.000024856 4 1 0.000003978 0.000013337 0.000008644 5 6 0.000124117 0.000115717 0.000111565 6 1 0.000017984 -0.000067968 -0.000060801 7 6 -0.000076606 -0.000032754 -0.000080914 8 1 -0.000031704 0.000004338 0.000011877 9 17 -0.000020425 -0.000021329 -0.000015231 10 17 -0.000000158 0.000052931 0.000029744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124117 RMS 0.000053167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102495 RMS 0.000024683 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.66D-07 DEPred=-8.00D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 9.85D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00740 0.01154 0.01854 0.04399 0.05598 Eigenvalues --- 0.06119 0.06494 0.07460 0.09291 0.10397 Eigenvalues --- 0.10849 0.15978 0.15997 0.22178 0.27782 Eigenvalues --- 0.28485 0.28666 0.30006 0.31609 0.33346 Eigenvalues --- 0.34647 0.37902 0.37937 0.52570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.60829857D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93662 0.04467 0.01423 0.00448 Iteration 1 RMS(Cart)= 0.00020945 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54046 -0.00006 0.00000 -0.00009 -0.00009 2.54037 R2 2.01200 0.00001 0.00000 0.00002 0.00002 2.01202 R3 2.87823 -0.00003 0.00001 -0.00013 -0.00011 2.87812 R4 2.01203 0.00000 0.00000 0.00001 0.00001 2.01204 R5 2.87826 -0.00002 0.00000 -0.00006 -0.00006 2.87820 R6 2.08447 -0.00008 0.00002 -0.00029 -0.00027 2.08420 R7 2.97279 -0.00010 -0.00007 -0.00016 -0.00023 2.97256 R8 3.32311 0.00003 -0.00005 0.00025 0.00021 3.32332 R9 2.08401 -0.00001 0.00001 -0.00003 -0.00003 2.08399 R10 3.32387 -0.00006 -0.00001 -0.00017 -0.00018 3.32369 A1 2.39018 0.00000 0.00001 -0.00006 -0.00005 2.39013 A2 1.64595 0.00000 -0.00001 0.00001 -0.00001 1.64595 A3 2.24699 0.00001 0.00000 0.00005 0.00005 2.24705 A4 2.39011 0.00000 0.00001 -0.00001 0.00000 2.39011 A5 1.64599 -0.00001 -0.00001 -0.00003 -0.00004 1.64595 A6 2.24701 0.00001 0.00000 0.00004 0.00005 2.24705 A7 2.04266 0.00003 -0.00002 0.00049 0.00047 2.04313 A8 1.49560 0.00001 0.00002 0.00000 0.00002 1.49561 A9 1.97908 -0.00001 0.00006 -0.00027 -0.00021 1.97887 A10 2.01925 0.00000 -0.00006 0.00009 0.00003 2.01927 A11 1.90711 -0.00001 -0.00001 -0.00016 -0.00017 1.90694 A12 1.99470 -0.00001 0.00002 -0.00010 -0.00008 1.99462 A13 1.49565 0.00001 0.00001 0.00002 0.00003 1.49567 A14 2.04359 0.00001 0.00005 -0.00004 0.00001 2.04359 A15 1.97847 0.00000 -0.00003 0.00010 0.00008 1.97854 A16 2.02003 -0.00003 -0.00004 -0.00024 -0.00028 2.01975 A17 1.99409 0.00001 -0.00001 0.00020 0.00019 1.99428 A18 1.90668 0.00000 0.00001 -0.00002 -0.00001 1.90667 D1 0.00138 -0.00001 0.00003 -0.00065 -0.00062 0.00076 D2 3.12973 0.00000 0.00003 -0.00037 -0.00034 3.12938 D3 -3.12825 0.00000 0.00008 -0.00035 -0.00026 -3.12851 D4 0.00010 0.00001 0.00008 -0.00006 0.00002 0.00011 D5 -0.00009 -0.00001 -0.00007 0.00006 -0.00001 -0.00011 D6 -2.03839 0.00001 -0.00004 0.00033 0.00029 -2.03810 D7 1.99995 0.00001 -0.00008 0.00030 0.00022 2.00017 D8 -3.13122 -0.00001 -0.00003 0.00033 0.00030 -3.13092 D9 1.11368 0.00002 0.00000 0.00060 0.00060 1.11428 D10 -1.13117 0.00001 -0.00004 0.00057 0.00053 -1.13064 D11 2.03712 -0.00001 -0.00014 0.00024 0.00011 2.03723 D12 -0.00009 -0.00001 -0.00007 0.00006 -0.00001 -0.00011 D13 -2.00086 -0.00001 -0.00011 0.00020 0.00009 -2.00077 D14 -1.11607 0.00000 -0.00015 0.00049 0.00035 -1.11572 D15 3.12990 0.00000 -0.00008 0.00031 0.00023 3.13013 D16 1.12914 0.00001 -0.00012 0.00045 0.00034 1.12947 D17 0.00008 0.00001 0.00007 -0.00005 0.00001 0.00010 D18 2.06092 0.00002 0.00012 -0.00013 -0.00001 2.06091 D19 -1.98459 0.00001 0.00009 -0.00020 -0.00010 -1.98469 D20 -2.05955 -0.00002 0.00009 -0.00062 -0.00053 -2.06008 D21 0.00129 -0.00001 0.00014 -0.00069 -0.00055 0.00073 D22 2.23896 -0.00002 0.00012 -0.00076 -0.00064 2.23832 D23 1.98548 0.00000 0.00014 -0.00036 -0.00022 1.98526 D24 -2.23687 0.00001 0.00019 -0.00044 -0.00025 -2.23712 D25 0.00081 0.00000 0.00016 -0.00051 -0.00034 0.00047 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-8.394236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3444 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0647 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5231 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0647 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5231 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1031 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.5731 -DE/DX = -0.0001 ! ! R8 R(5,9) 1.7585 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1028 -DE/DX = 0.0 ! ! R10 R(7,10) 1.7589 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 136.9471 -DE/DX = 0.0 ! ! A2 A(2,1,7) 94.3061 -DE/DX = 0.0 ! ! A3 A(3,1,7) 128.7433 -DE/DX = 0.0 ! ! A4 A(1,2,4) 136.9433 -DE/DX = 0.0 ! ! A5 A(1,2,5) 94.3083 -DE/DX = 0.0 ! ! A6 A(4,2,5) 128.7441 -DE/DX = 0.0 ! ! A7 A(2,5,6) 117.0356 -DE/DX = 0.0 ! ! A8 A(2,5,7) 85.6915 -DE/DX = 0.0 ! ! A9 A(2,5,9) 113.393 -DE/DX = 0.0 ! ! A10 A(6,5,7) 115.6943 -DE/DX = 0.0 ! ! A11 A(6,5,9) 109.2695 -DE/DX = 0.0 ! ! A12 A(7,5,9) 114.2881 -DE/DX = 0.0 ! ! A13 A(1,7,5) 85.6942 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.0888 -DE/DX = 0.0 ! ! A15 A(1,7,10) 113.3577 -DE/DX = 0.0 ! ! A16 A(5,7,8) 115.7391 -DE/DX = 0.0 ! ! A17 A(5,7,10) 114.2531 -DE/DX = 0.0 ! ! A18 A(8,7,10) 109.2449 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0792 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.3201 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -179.2353 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0056 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -0.0054 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) -116.791 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) 114.5887 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) -179.4054 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) 63.809 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) -64.8113 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 116.7186 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -0.0054 -DE/DX = 0.0 ! ! D13 D(1,2,5,9) -114.6407 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -63.9459 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 179.3301 -DE/DX = 0.0 ! ! D16 D(4,2,5,9) 64.6949 -DE/DX = 0.0 ! ! D17 D(2,5,7,1) 0.0048 -DE/DX = 0.0 ! ! D18 D(2,5,7,8) 118.082 -DE/DX = 0.0 ! ! D19 D(2,5,7,10) -113.7085 -DE/DX = 0.0 ! ! D20 D(6,5,7,1) -118.0036 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) 0.0736 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 128.2831 -DE/DX = 0.0 ! ! D23 D(9,5,7,1) 113.7597 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -128.163 -DE/DX = 0.0 ! ! D25 D(9,5,7,10) 0.0464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785450 0.856968 -0.002165 2 6 0 -2.082605 1.206732 0.046228 3 1 0 0.092808 1.192878 -0.501592 4 1 0 -2.705878 1.946886 -0.397990 5 6 0 -2.463071 0.100539 1.021646 6 1 0 -2.837800 0.411744 2.011323 7 6 0 -0.945195 -0.308832 0.964898 8 1 0 -0.396741 -0.248029 1.919726 9 17 0 -3.559518 -1.089998 0.334041 10 17 0 -0.646694 -1.875736 0.223616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344354 0.000000 3 H 1.064706 2.243372 0.000000 4 H 2.243356 1.064720 2.900328 0.000000 5 C 2.105893 1.523108 3.169539 2.341650 0.000000 6 H 2.909381 2.250316 3.938702 2.859870 1.103055 7 C 1.523096 2.105847 2.341619 3.169501 1.573134 8 H 2.250729 2.910062 2.859835 3.939743 2.279861 9 Cl 3.405755 2.745738 4.387402 3.238401 1.758515 10 Cl 2.745523 3.405130 3.238701 4.386237 2.800310 6 7 8 9 10 6 H 0.000000 7 C 2.279515 0.000000 8 H 2.530308 1.102812 0.000000 9 Cl 2.364187 2.800515 3.636821 0.000000 10 Cl 3.637225 1.758917 2.364042 3.018961 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673472 1.675385 -0.331295 2 6 0 -0.670882 1.676048 -0.331950 3 1 0 1.451980 2.240445 -0.787619 4 1 0 -1.448347 2.241293 -0.789852 5 6 0 -0.786349 0.483322 0.608224 6 1 0 -1.264904 0.660264 1.586185 7 6 0 0.786785 0.482459 0.608870 8 1 0 1.265402 0.657515 1.586866 9 17 0 -1.510136 -0.931556 -0.144523 10 17 0 1.508824 -0.933314 -0.144811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0888627 2.3863102 1.5002827 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15620 -0.97544 -0.96882 -0.85542 -0.83622 Alpha occ. eigenvalues -- -0.69137 -0.64927 -0.61223 -0.56214 -0.51402 Alpha occ. eigenvalues -- -0.50605 -0.48222 -0.40944 -0.40451 -0.39730 Alpha occ. eigenvalues -- -0.39064 -0.38986 Alpha virt. eigenvalues -- -0.00382 0.01742 0.04846 0.07830 0.09255 Alpha virt. eigenvalues -- 0.12160 0.17136 0.17494 0.18488 0.20441 Alpha virt. eigenvalues -- 0.20471 3.22909 3.23551 3.23758 3.25194 Alpha virt. eigenvalues -- 3.25701 3.26188 3.26304 3.28063 3.29706 Alpha virt. eigenvalues -- 3.30185 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15620 -0.97544 -0.96882 -0.85542 -0.83622 1 1 C 1S 0.42331 -0.08371 -0.23344 -0.33168 -0.31420 2 1PX -0.14882 -0.05732 0.09550 0.11192 -0.21689 3 1PY -0.11249 0.03751 -0.03673 -0.14855 0.05289 4 1PZ 0.08901 -0.02173 0.00713 0.14226 -0.05037 5 2 C 1S 0.42332 0.08223 -0.23393 -0.33216 0.31362 6 1PX 0.14861 -0.05799 -0.09520 -0.11187 -0.21716 7 1PY -0.11264 -0.03766 -0.03640 -0.14831 -0.05300 8 1PZ 0.08915 0.02172 0.00693 0.14210 0.05038 9 3 H 1S 0.10606 -0.04449 -0.08564 -0.18789 -0.20627 10 4 H 1S 0.10607 0.04396 -0.08589 -0.18821 0.20590 11 5 C 1S 0.43015 0.21639 0.10056 0.34147 0.34628 12 1PX 0.13199 -0.11370 -0.04681 0.09117 -0.16606 13 1PY 0.09098 -0.05153 -0.16234 -0.06193 0.11080 14 1PZ -0.07709 -0.03678 0.01657 0.16190 -0.01490 15 6 H 1S 0.13849 0.09564 0.04612 0.20949 0.20333 16 7 C 1S 0.43012 -0.21573 0.10177 0.34215 -0.34575 17 1PX -0.13184 -0.11332 0.04723 -0.09100 -0.16646 18 1PY 0.09112 0.05060 -0.16265 -0.06174 -0.11065 19 1PZ -0.07721 0.03685 0.01636 0.16184 0.01495 20 8 H 1S 0.13845 -0.09540 0.04676 0.20994 -0.20309 21 9 Cl 1S 0.12567 0.63025 0.60931 -0.29033 -0.28591 22 1PX 0.06153 0.03432 0.05155 0.06179 0.03387 23 1PY 0.09622 0.11553 0.07870 0.07547 0.13846 24 1PZ 0.03468 0.06137 0.06024 0.07830 0.05563 25 1D 0 -0.01293 -0.00014 0.00036 0.00090 -0.00444 26 1D+1 0.00740 0.00157 0.00424 0.01074 0.00180 27 1D-1 0.01079 0.00736 0.00615 0.01623 0.01089 28 1D+2 -0.00928 -0.01113 0.00406 0.00025 -0.01712 29 1D-2 0.02335 0.00322 0.00180 0.01007 0.00468 30 10 Cl 1S 0.12564 -0.62659 0.61321 -0.29075 0.28531 31 1PX -0.06139 0.03382 -0.05161 -0.06172 0.03354 32 1PY 0.09627 -0.11498 0.07936 0.07572 -0.13828 33 1PZ 0.03471 -0.06103 0.06062 0.07841 -0.05558 34 1D 0 -0.01292 0.00013 0.00037 0.00091 0.00442 35 1D+1 -0.00739 0.00154 -0.00425 -0.01072 0.00177 36 1D-1 0.01081 -0.00733 0.00620 0.01626 -0.01088 37 1D+2 -0.00933 0.01116 0.00399 0.00021 0.01713 38 1D-2 -0.02333 0.00317 -0.00183 -0.01007 0.00461 6 7 8 9 10 O O O O O Eigenvalues -- -0.69137 -0.64927 -0.61223 -0.56214 -0.51402 1 1 C 1S -0.30938 0.09548 -0.03170 0.00129 0.00248 2 1PX -0.23013 0.21533 -0.18139 -0.34715 0.01688 3 1PY -0.11325 0.28402 0.01558 0.24374 0.12253 4 1PZ 0.09816 -0.08709 0.24447 -0.18035 0.00016 5 2 C 1S 0.30949 0.09546 -0.03154 0.00129 -0.00231 6 1PX -0.22997 -0.21492 0.18107 0.34756 0.01861 7 1PY 0.11345 0.28405 0.01549 0.24339 -0.12282 8 1PZ -0.09875 -0.08730 0.24476 -0.18002 0.00043 9 3 H 1S -0.31947 0.27123 -0.17057 -0.03530 0.06036 10 4 H 1S 0.31963 0.27108 -0.17055 -0.03529 -0.06152 11 5 C 1S -0.24805 0.05448 -0.05375 -0.00724 0.00754 12 1PX 0.13809 -0.25175 0.08047 0.28779 0.00509 13 1PY 0.11243 0.00067 0.32611 -0.29387 -0.19241 14 1PZ -0.16011 0.32805 0.25231 0.22414 -0.40885 15 6 H 1S -0.23398 0.29320 0.11998 0.01558 -0.28975 16 7 C 1S 0.24805 0.05433 -0.05367 -0.00729 -0.00780 17 1PX 0.13802 0.25145 -0.08020 -0.28829 0.00665 18 1PY -0.11277 0.00028 0.32572 -0.29345 0.19238 19 1PZ 0.16022 0.32833 0.25201 0.22391 0.40894 20 8 H 1S 0.23419 0.29323 0.11957 0.01565 0.29005 21 9 Cl 1S 0.11260 -0.00249 0.14722 -0.00632 -0.08018 22 1PX -0.05292 -0.10420 -0.22388 0.18313 0.20222 23 1PY -0.13463 0.00082 -0.31338 -0.13239 0.38099 24 1PZ -0.13827 0.10834 -0.11639 0.12366 0.01036 25 1D 0 -0.00455 0.00795 0.00743 0.00425 -0.00504 26 1D+1 -0.00244 0.00273 -0.00340 0.00781 0.00160 27 1D-1 -0.01430 0.00955 -0.00134 0.00249 -0.00243 28 1D+2 0.00376 -0.00713 0.00065 0.01352 -0.00548 29 1D-2 -0.00286 -0.00702 -0.00993 0.00319 0.00391 30 10 Cl 1S -0.11253 -0.00231 0.14701 -0.00628 0.08009 31 1PX -0.05271 0.10428 0.22319 -0.18317 0.20225 32 1PY 0.13456 0.00027 -0.31325 -0.13222 -0.38076 33 1PZ 0.13832 0.10818 -0.11646 0.12338 -0.01040 34 1D 0 0.00456 0.00796 0.00742 0.00425 0.00506 35 1D+1 -0.00243 -0.00271 0.00340 -0.00781 0.00162 36 1D-1 0.01430 0.00954 -0.00136 0.00249 0.00243 37 1D+2 -0.00376 -0.00709 0.00068 0.01351 0.00547 38 1D-2 -0.00285 0.00704 0.00992 -0.00322 0.00391 11 12 13 14 15 O O O O O Eigenvalues -- -0.50605 -0.48222 -0.40944 -0.40451 -0.39730 1 1 C 1S -0.03378 0.03434 0.03975 0.00468 -0.04819 2 1PX 0.39358 -0.04609 0.03990 0.09127 -0.00549 3 1PY 0.06339 -0.29292 0.18447 -0.09713 0.08335 4 1PZ -0.00003 0.24776 0.41996 -0.05551 -0.07855 5 2 C 1S -0.03373 -0.03435 0.03990 0.00475 0.04824 6 1PX -0.39343 -0.04589 -0.04028 -0.09128 -0.00552 7 1PY 0.06296 0.29273 0.18478 -0.09739 -0.08369 8 1PZ -0.00042 -0.24790 0.41973 -0.05549 0.07825 9 3 H 1S 0.22536 -0.21546 -0.02173 0.03934 0.03865 10 4 H 1S 0.22498 0.21560 -0.02165 0.03922 -0.03876 11 5 C 1S 0.06064 -0.08731 -0.05147 0.02159 0.06455 12 1PX 0.39547 -0.03250 -0.15425 0.17049 0.06823 13 1PY 0.06541 -0.36822 0.03075 -0.01650 0.03909 14 1PZ -0.00243 0.16642 -0.11225 -0.07587 -0.05743 15 6 H 1S -0.09671 0.03643 -0.06404 -0.12473 -0.02731 16 7 C 1S 0.06055 0.08739 -0.05142 0.02147 -0.06463 17 1PX -0.39528 -0.03218 0.15440 -0.17035 0.06868 18 1PY 0.06642 0.36859 0.03071 -0.01629 -0.03904 19 1PZ -0.00092 -0.16618 -0.11239 -0.07567 0.05760 20 8 H 1S -0.09568 -0.03658 -0.06415 -0.12451 0.02768 21 9 Cl 1S 0.04275 -0.04277 -0.01414 0.00222 0.00667 22 1PX 0.15021 0.10832 0.34690 -0.37700 0.53659 23 1PY -0.24182 0.07769 -0.16119 -0.13014 -0.38667 24 1PZ -0.18061 0.33167 0.30873 0.51678 0.17667 25 1D 0 -0.00382 0.00537 -0.00267 -0.00054 0.00266 26 1D+1 0.00205 0.00046 -0.00012 0.00321 -0.00036 27 1D-1 -0.00447 0.00338 0.00063 -0.00342 -0.00039 28 1D+2 0.00642 0.00166 0.00152 -0.00235 -0.00821 29 1D-2 0.00235 -0.00027 -0.00470 0.00352 0.00463 30 10 Cl 1S 0.04297 0.04281 -0.01416 0.00222 -0.00666 31 1PX -0.14970 0.10837 -0.34679 0.37773 0.53654 32 1PY -0.24281 -0.07801 -0.16069 -0.13064 0.38596 33 1PZ -0.18050 -0.33174 0.30904 0.51680 -0.17712 34 1D 0 -0.00381 -0.00537 -0.00267 -0.00054 -0.00266 35 1D+1 -0.00205 0.00046 0.00012 -0.00322 -0.00035 36 1D-1 -0.00446 -0.00338 0.00064 -0.00341 0.00039 37 1D+2 0.00644 -0.00167 0.00154 -0.00235 0.00822 38 1D-2 -0.00235 -0.00026 0.00470 -0.00351 0.00462 16 17 18 19 20 O O V V V Eigenvalues -- -0.39064 -0.38986 -0.00382 0.01742 0.04846 1 1 C 1S -0.03356 0.05264 -0.02001 -0.02725 -0.02555 2 1PX -0.00991 0.00603 0.00648 0.01405 0.01627 3 1PY 0.36647 -0.12366 -0.36743 -0.03797 0.22768 4 1PZ 0.32110 0.09815 -0.48399 -0.07900 0.26315 5 2 C 1S -0.03379 -0.05242 0.02025 -0.02720 0.02535 6 1PX 0.00985 0.00631 0.00609 -0.01400 0.01645 7 1PY 0.36759 0.12048 0.36771 -0.03701 -0.22776 8 1PZ 0.32013 -0.10126 0.48409 -0.07761 -0.26312 9 3 H 1S 0.02328 -0.06369 0.01198 0.00363 0.00968 10 4 H 1S 0.02382 0.06348 -0.01214 0.00362 -0.00954 11 5 C 1S 0.02413 0.01371 -0.10707 -0.19804 -0.19257 12 1PX 0.18298 -0.00456 0.07606 0.19090 0.18429 13 1PY -0.10759 -0.08168 0.17527 0.38498 0.35699 14 1PZ -0.04140 0.15648 0.09523 0.20702 0.18587 15 6 H 1S -0.12015 0.13222 -0.03961 -0.02857 0.08399 16 7 C 1S 0.02409 -0.01387 0.10746 -0.19778 0.19220 17 1PX -0.18312 -0.00284 0.07614 -0.19060 0.18371 18 1PY -0.10656 0.08264 -0.17619 0.38523 -0.35680 19 1PZ -0.04282 -0.15589 -0.09581 0.20731 -0.18590 20 8 H 1S -0.12116 -0.13102 0.03961 -0.02838 -0.08388 21 9 Cl 1S -0.00909 0.00475 0.02482 0.04787 0.04326 22 1PX -0.26496 0.33381 0.11128 0.19705 0.15460 23 1PY 0.34164 0.11255 0.22154 0.37673 0.29246 24 1PZ -0.10732 -0.54365 0.09319 0.20159 0.16346 25 1D 0 0.00145 0.00529 0.00251 0.00488 0.00314 26 1D+1 0.00326 0.00475 -0.00226 -0.00596 -0.00538 27 1D-1 0.00171 0.00324 -0.00295 -0.01143 -0.01038 28 1D+2 0.00248 -0.00333 0.00595 0.00650 0.00604 29 1D-2 0.00333 -0.00120 -0.00637 -0.01100 -0.00894 30 10 Cl 1S -0.00914 -0.00467 -0.02491 0.04784 -0.04317 31 1PX 0.26877 0.33152 0.11141 -0.19642 0.15394 32 1PY 0.34086 -0.11596 -0.22248 0.37668 -0.29208 33 1PZ -0.10271 0.54414 -0.09373 0.20174 -0.16337 34 1D 0 0.00141 -0.00530 -0.00252 0.00486 -0.00312 35 1D+1 -0.00321 0.00477 -0.00228 0.00595 -0.00536 36 1D-1 0.00170 -0.00325 0.00298 -0.01145 0.01038 37 1D+2 0.00251 0.00331 -0.00598 0.00651 -0.00604 38 1D-2 -0.00334 -0.00118 -0.00638 0.01097 -0.00890 21 22 23 24 25 V V V V V Eigenvalues -- 0.07830 0.09255 0.12160 0.17136 0.17494 1 1 C 1S -0.10187 -0.22692 0.07505 0.00611 0.32685 2 1PX -0.01854 -0.09944 0.34800 0.02739 -0.21511 3 1PY 0.10939 0.34008 -0.30451 -0.00078 0.04196 4 1PZ -0.10305 -0.25606 0.21962 0.03598 0.01697 5 2 C 1S 0.10193 -0.22693 -0.07502 0.00782 -0.32691 6 1PX -0.01879 0.10005 0.34850 -0.02691 -0.21535 7 1PY -0.10943 0.33999 0.30416 -0.00041 -0.04166 8 1PZ 0.10314 -0.25596 -0.21916 0.03642 -0.01678 9 3 H 1S -0.01341 -0.04769 -0.10835 -0.01255 -0.15341 10 4 H 1S 0.01340 -0.04767 0.10836 -0.01375 0.15338 11 5 C 1S 0.21462 0.23558 0.29235 -0.28157 0.25359 12 1PX 0.58238 -0.04900 0.15787 0.19276 -0.05305 13 1PY -0.23280 0.31496 0.23780 -0.06155 0.13439 14 1PZ 0.13788 -0.30551 -0.22855 -0.29934 0.23197 15 6 H 1S -0.00178 0.03183 0.00383 0.53987 -0.42232 16 7 C 1S -0.21477 0.23555 -0.29262 -0.27868 -0.25637 17 1PX 0.58269 0.04980 0.15723 -0.19188 -0.05507 18 1PY 0.23208 0.31511 -0.23810 -0.05962 -0.13456 19 1PZ -0.13739 -0.30522 0.22841 -0.29615 -0.23499 20 8 H 1S 0.00188 0.03165 -0.00343 0.53450 0.42761 21 9 Cl 1S -0.00387 -0.00440 -0.00354 0.00417 0.00116 22 1PX -0.08233 0.00480 -0.02172 -0.01209 0.00851 23 1PY 0.02761 -0.05215 -0.02173 0.01918 0.00570 24 1PZ -0.02088 0.02959 0.02019 0.02822 -0.00194 25 1D 0 0.00080 -0.00474 -0.00321 0.00097 -0.00096 26 1D+1 0.00479 -0.00188 0.00052 -0.00301 0.00169 27 1D-1 0.00081 0.00176 0.00121 -0.00434 0.00151 28 1D+2 0.00453 -0.00413 -0.00160 0.00339 -0.00108 29 1D-2 0.00631 0.00250 0.00395 -0.00105 0.00018 30 10 Cl 1S 0.00388 -0.00439 0.00355 0.00418 -0.00112 31 1PX -0.08232 -0.00490 -0.02168 0.01199 0.00857 32 1PY -0.02738 -0.05211 0.02184 0.01924 -0.00551 33 1PZ 0.02085 0.02951 -0.02010 0.02813 0.00221 34 1D 0 -0.00079 -0.00474 0.00320 0.00096 0.00097 35 1D+1 0.00480 0.00188 0.00052 0.00298 0.00172 36 1D-1 -0.00081 0.00177 -0.00122 -0.00433 -0.00155 37 1D+2 -0.00450 -0.00414 0.00162 0.00338 0.00111 38 1D-2 0.00632 -0.00248 0.00395 0.00104 0.00019 26 27 28 29 30 V V V V V Eigenvalues -- 0.18488 0.20441 0.20471 3.22909 3.23551 1 1 C 1S 0.40458 0.06861 -0.29969 -0.00355 0.00275 2 1PX -0.31048 0.35843 -0.28631 0.00277 0.00138 3 1PY 0.01365 0.25738 -0.15760 0.00291 -0.00019 4 1PZ -0.06344 -0.20682 0.13023 -0.00120 0.00277 5 2 C 1S -0.40447 -0.07199 -0.29892 -0.00355 0.00275 6 1PX -0.31054 0.36117 0.28191 -0.00277 -0.00139 7 1PY -0.01331 -0.25936 -0.15468 0.00292 -0.00018 8 1PZ 0.06310 0.20886 0.12853 -0.00120 0.00277 9 3 H 1S -0.15610 -0.48450 0.53794 0.00064 0.00074 10 4 H 1S 0.15604 0.49056 0.53242 0.00065 0.00074 11 5 C 1S -0.06989 -0.09556 -0.00839 -0.02415 0.02114 12 1PX 0.15230 -0.06642 -0.02328 -0.01351 -0.01049 13 1PY 0.03825 -0.05295 0.02207 0.01484 -0.00477 14 1PZ -0.28131 0.03470 -0.02887 0.00449 0.00427 15 6 H 1S 0.31779 0.01889 0.01285 -0.00143 0.00887 16 7 C 1S 0.07094 0.09536 -0.00943 -0.02412 0.02103 17 1PX 0.15285 -0.06612 0.02411 0.01350 0.01041 18 1PY -0.03850 0.05322 0.02152 0.01479 -0.00475 19 1PZ 0.28257 -0.03520 -0.02833 0.00449 0.00425 20 8 H 1S -0.31985 -0.01853 0.01295 -0.00144 0.00883 21 9 Cl 1S 0.00027 0.00066 -0.00032 0.00021 -0.00278 22 1PX -0.00620 0.00602 0.00064 -0.00326 -0.00700 23 1PY -0.00628 0.00243 -0.00546 -0.00225 0.00098 24 1PZ 0.02157 -0.00339 0.00369 -0.00191 0.00168 25 1D 0 -0.00080 0.00090 0.00024 -0.06441 -0.22358 26 1D+1 -0.00124 -0.00034 -0.00056 0.40913 -0.23632 27 1D-1 -0.00167 -0.00051 -0.00034 0.00688 -0.37235 28 1D+2 0.00062 0.00056 0.00044 0.22741 0.50382 29 1D-2 -0.00043 -0.00145 -0.00109 0.52648 -0.05569 30 10 Cl 1S -0.00028 -0.00067 -0.00031 0.00020 -0.00278 31 1PX -0.00621 0.00602 -0.00072 0.00327 0.00703 32 1PY 0.00624 -0.00251 -0.00542 -0.00227 0.00097 33 1PZ -0.02163 0.00343 0.00365 -0.00191 0.00169 34 1D 0 0.00079 -0.00090 0.00025 -0.06413 -0.22309 35 1D+1 -0.00125 -0.00033 0.00056 -0.40800 0.23492 36 1D-1 0.00168 0.00051 -0.00035 0.00721 -0.37016 37 1D+2 -0.00063 -0.00056 0.00045 0.22529 0.50216 38 1D-2 -0.00043 -0.00143 0.00110 -0.52538 0.05420 31 32 33 34 35 V V V V V Eigenvalues -- 3.23758 3.25194 3.25701 3.26188 3.26304 1 1 C 1S -0.01012 0.00589 0.00034 0.00409 -0.00486 2 1PX 0.00092 0.00211 0.00026 0.00272 -0.00296 3 1PY 0.00659 -0.00291 -0.00057 -0.00302 0.00291 4 1PZ 0.00110 -0.00040 -0.00326 -0.00199 -0.00150 5 2 C 1S -0.01016 0.00596 0.00032 -0.00399 0.00479 6 1PX -0.00090 -0.00216 -0.00025 0.00270 -0.00296 7 1PY 0.00662 -0.00296 -0.00057 0.00296 -0.00288 8 1PZ 0.00110 -0.00041 -0.00331 0.00193 0.00144 9 3 H 1S -0.00209 0.00287 0.00085 0.00235 -0.00143 10 4 H 1S -0.00210 0.00290 0.00087 -0.00230 0.00142 11 5 C 1S -0.01279 0.00314 -0.01598 0.00826 0.02352 12 1PX 0.00152 -0.00137 0.00210 -0.00382 -0.01165 13 1PY -0.00321 0.00398 0.00588 -0.00852 -0.00579 14 1PZ 0.01445 -0.00863 0.00149 0.00919 -0.00779 15 6 H 1S 0.00064 -0.00416 -0.00396 0.00718 0.00455 16 7 C 1S -0.01271 0.00310 -0.01553 -0.00845 -0.02389 17 1PX -0.00150 0.00134 -0.00188 -0.00384 -0.01171 18 1PY -0.00321 0.00391 0.00570 0.00867 0.00589 19 1PZ 0.01438 -0.00848 0.00148 -0.00930 0.00790 20 8 H 1S 0.00064 -0.00411 -0.00381 -0.00730 -0.00461 21 9 Cl 1S 0.00109 -0.00023 -0.00055 -0.00010 -0.00077 22 1PX 0.00203 -0.00007 -0.00452 0.00122 0.00214 23 1PY -0.00241 -0.00075 0.00018 0.00022 -0.00018 24 1PZ 0.00245 0.00108 0.00049 -0.00026 -0.00025 25 1D 0 -0.21643 0.47879 -0.41806 -0.40715 0.40033 26 1D+1 -0.43090 -0.29824 -0.05402 -0.14251 -0.02588 27 1D-1 -0.04669 0.27511 0.54020 -0.53217 -0.40680 28 1D+2 -0.28454 0.29239 0.17255 -0.15359 0.37560 29 1D-2 0.43120 0.16122 -0.09034 0.00460 -0.15548 30 10 Cl 1S 0.00108 -0.00022 -0.00057 0.00009 0.00077 31 1PX -0.00204 0.00007 0.00451 0.00126 0.00219 32 1PY -0.00242 -0.00075 0.00017 -0.00023 0.00017 33 1PZ 0.00246 0.00108 0.00049 0.00026 0.00025 34 1D 0 -0.21460 0.47181 -0.41437 0.40946 -0.40962 35 1D+1 0.42949 0.29882 0.05601 -0.14004 -0.02570 36 1D-1 -0.04662 0.27060 0.52702 0.54228 0.41534 37 1D+2 -0.28381 0.28805 0.17567 0.15836 -0.37686 38 1D-2 -0.42903 -0.16184 0.09184 0.00423 -0.15371 36 37 38 V V V Eigenvalues -- 3.28063 3.29706 3.30185 1 1 C 1S -0.00105 0.00366 0.00001 2 1PX -0.00178 0.00190 0.00086 3 1PY 0.00038 -0.00274 0.00033 4 1PZ -0.00009 -0.00083 0.00021 5 2 C 1S 0.00106 -0.00364 -0.00001 6 1PX -0.00177 0.00191 0.00085 7 1PY -0.00039 0.00272 -0.00033 8 1PZ 0.00009 0.00082 -0.00021 9 3 H 1S -0.00142 0.00135 0.00097 10 4 H 1S 0.00141 -0.00134 -0.00097 11 5 C 1S -0.00282 -0.01111 0.00016 12 1PX -0.00743 0.00361 0.00040 13 1PY 0.00568 0.00481 0.00024 14 1PZ 0.00262 0.00307 -0.00139 15 6 H 1S 0.00401 -0.00248 0.00095 16 7 C 1S 0.00288 0.01111 -0.00016 17 1PX -0.00748 0.00361 0.00040 18 1PY -0.00571 -0.00481 -0.00024 19 1PZ -0.00265 -0.00307 0.00139 20 8 H 1S -0.00401 0.00249 -0.00096 21 9 Cl 1S 0.00164 -0.00153 -0.00005 22 1PX 0.00468 -0.00894 -0.00028 23 1PY 0.00291 0.00213 -0.00238 24 1PZ 0.00187 0.00102 0.00398 25 1D 0 -0.16355 0.36189 -0.10360 26 1D+1 0.31130 0.17954 0.59048 27 1D-1 -0.05398 -0.18713 -0.06131 28 1D+2 0.34578 -0.45696 -0.06390 29 1D-2 0.50212 0.30142 -0.36223 30 10 Cl 1S -0.00164 0.00153 0.00005 31 1PX 0.00466 -0.00892 -0.00028 32 1PY -0.00291 -0.00211 0.00237 33 1PZ -0.00187 -0.00102 -0.00397 34 1D 0 0.16407 -0.36339 0.10394 35 1D+1 0.31228 0.18006 0.59229 36 1D-1 0.05352 0.18812 0.06099 37 1D+2 -0.34579 0.45924 0.06351 38 1D-2 0.50453 0.30129 -0.36350 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13081 2 1PX 0.07138 1.02851 3 1PY 0.04922 0.03390 0.99651 4 1PZ -0.03415 -0.01890 -0.00319 1.00095 5 2 C 1S 0.30106 -0.50118 0.06907 -0.05301 1.13083 6 1PX 0.50131 -0.60507 0.07373 -0.06486 -0.07130 7 1PY 0.06842 -0.07332 0.43759 0.42067 0.04935 8 1PZ -0.05271 0.06377 0.42046 0.64009 -0.03413 9 3 H 1S 0.60860 0.55792 0.41019 -0.32672 -0.01052 10 4 H 1S -0.01052 0.03283 -0.01066 0.00443 0.60860 11 5 C 1S -0.01619 0.00960 -0.00826 -0.03183 0.20444 12 1PX -0.00029 -0.01488 0.01609 0.01823 -0.05716 13 1PY 0.00851 -0.00074 -0.00121 0.02861 0.34721 14 1PZ 0.00614 -0.00968 0.00014 -0.00075 -0.28599 15 6 H 1S 0.03212 -0.01793 -0.06654 -0.05258 -0.00592 16 7 C 1S 0.20446 0.11569 -0.34746 0.25583 -0.01619 17 1PX 0.05781 0.06321 -0.06598 0.02480 0.00029 18 1PY 0.34721 0.13560 -0.35624 0.41242 0.00850 19 1PZ -0.28583 -0.12364 0.42711 -0.18921 0.00613 20 8 H 1S -0.00594 -0.01148 0.02840 -0.00860 0.03215 21 9 Cl 1S 0.00230 -0.00184 0.00329 0.00738 -0.00149 22 1PX 0.01107 -0.00237 0.02433 0.05463 0.01604 23 1PY 0.02699 -0.02454 0.07123 0.10864 -0.04048 24 1PZ 0.01536 -0.00559 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0.01141 -0.01415 33 1PZ 0.00556 0.00869 0.03646 -0.00300 -0.00064 34 1D 0 -0.00195 0.00444 0.00027 -0.00459 -0.00189 35 1D+1 0.00036 -0.00181 -0.00160 -0.00018 -0.00027 36 1D-1 -0.00100 0.00199 0.00357 -0.00344 0.00016 37 1D+2 -0.00230 0.00159 0.00271 -0.00907 -0.00098 38 1D-2 -0.00492 0.00723 0.00219 -0.00115 -0.00262 11 12 13 14 15 11 5 C 1S 1.13064 12 1PX -0.01211 0.97735 13 1PY 0.03433 -0.05780 0.91324 14 1PZ 0.07378 -0.05140 -0.03281 1.04773 15 6 H 1S 0.56165 -0.35629 0.11067 0.70701 0.83597 16 7 C 1S 0.17071 0.42406 -0.09169 0.04442 -0.01283 17 1PX -0.42418 -0.71592 0.12502 -0.05985 0.02747 18 1PY -0.09118 -0.12407 0.07887 0.02905 0.02325 19 1PZ 0.04413 0.05934 0.02900 0.04850 -0.00366 20 8 H 1S -0.01284 -0.02750 0.02327 -0.00375 0.00131 21 9 Cl 1S 0.04881 -0.03433 -0.07356 -0.04184 -0.00595 22 1PX 0.19612 -0.03767 -0.33465 -0.15952 0.01757 23 1PY 0.34200 -0.32055 -0.51867 -0.35146 -0.01836 24 1PZ 0.16524 -0.14849 -0.34070 -0.09859 -0.05649 25 1D 0 -0.01197 -0.00532 -0.00585 0.02260 0.00913 26 1D+1 0.01883 0.00830 -0.01078 0.00630 0.00856 27 1D-1 0.03932 -0.01219 -0.00885 0.01864 0.03200 28 1D+2 -0.02746 0.02142 -0.01111 0.00819 -0.01513 29 1D-2 0.03539 0.01496 -0.00745 -0.01189 0.00392 30 10 Cl 1S -0.00181 -0.00646 0.00639 0.00175 0.00308 31 1PX 0.05801 0.10292 -0.02236 0.01192 -0.03023 32 1PY 0.02625 0.00702 0.00965 -0.00176 0.02683 33 1PZ -0.00192 -0.02103 -0.00032 0.00172 0.01490 34 1D 0 -0.00917 -0.00565 0.00348 0.00488 -0.00060 35 1D+1 -0.01252 -0.01174 0.00662 -0.00433 -0.00347 36 1D-1 0.00492 0.00694 -0.00152 0.00286 0.00190 37 1D+2 0.01260 0.00539 -0.00903 -0.00191 0.00083 38 1D-2 -0.02200 -0.01969 0.00608 0.00458 -0.00194 16 17 18 19 20 16 7 C 1S 1.13069 17 1PX 0.01211 0.97741 18 1PY 0.03433 0.05773 0.91299 19 1PZ 0.07386 0.05136 -0.03301 1.04756 20 8 H 1S 0.56182 0.35624 0.10948 0.70711 0.83601 21 9 Cl 1S -0.00181 0.00646 0.00639 0.00175 0.00308 22 1PX -0.05802 0.10303 0.02228 -0.01186 0.03024 23 1PY 0.02636 -0.00718 0.00965 -0.00177 0.02676 24 1PZ -0.00196 0.02106 -0.00036 0.00169 0.01487 25 1D 0 -0.00916 0.00565 0.00348 0.00488 -0.00060 26 1D+1 0.01252 -0.01175 -0.00661 0.00432 0.00347 27 1D-1 0.00491 -0.00693 -0.00150 0.00286 0.00190 28 1D+2 0.01266 -0.00545 -0.00904 -0.00193 0.00084 29 1D-2 0.02197 -0.01969 -0.00604 -0.00458 0.00194 30 10 Cl 1S 0.04876 0.03422 -0.07356 -0.04187 -0.00595 31 1PX -0.19551 -0.03691 0.33389 0.15925 -0.01752 32 1PY 0.34191 0.31982 -0.51929 -0.35189 -0.01829 33 1PZ 0.16528 0.14823 -0.34110 -0.09911 -0.05641 34 1D 0 -0.01193 0.00533 -0.00588 0.02261 0.00916 35 1D+1 -0.01879 0.00834 0.01077 -0.00626 -0.00853 36 1D-1 0.03936 0.01217 -0.00888 0.01861 0.03200 37 1D+2 -0.02753 -0.02138 -0.01106 0.00823 -0.01512 38 1D-2 -0.03530 0.01502 0.00745 0.01187 -0.00389 21 22 23 24 25 21 9 Cl 1S 1.99028 22 1PX -0.03852 1.83426 23 1PY -0.07293 -0.28382 1.43800 24 1PZ -0.03806 -0.15255 -0.28441 1.84182 25 1D 0 0.00026 -0.00255 -0.00813 -0.00141 0.00092 26 1D+1 -0.00004 0.00690 0.00837 0.00394 -0.00008 27 1D-1 -0.00019 0.00851 0.01798 0.00973 0.00007 28 1D+2 0.00018 -0.00632 -0.01304 -0.00541 0.00032 29 1D-2 -0.00024 0.01095 0.01530 0.00872 -0.00085 30 10 Cl 1S 0.00037 0.00099 -0.00041 -0.00047 -0.00329 31 1PX -0.00099 -0.00949 0.01100 0.00550 0.01389 32 1PY -0.00041 -0.01100 -0.01799 -0.01522 -0.00036 33 1PZ -0.00047 -0.00552 -0.01522 -0.01116 -0.00019 34 1D 0 -0.00329 -0.01389 -0.00034 -0.00019 0.00040 35 1D+1 0.00029 0.00115 -0.00004 -0.01175 0.00016 36 1D-1 -0.00002 0.00003 0.00145 0.00057 -0.00018 37 1D+2 0.00575 0.02406 0.00020 -0.00020 0.00009 38 1D-2 0.00056 0.00211 -0.01152 0.00036 0.00076 26 27 28 29 30 26 1D+1 0.00066 27 1D-1 0.00079 0.00191 28 1D+2 -0.00006 -0.00087 0.00187 29 1D-2 0.00075 0.00092 -0.00059 0.00188 30 10 Cl 1S -0.00030 -0.00002 0.00575 -0.00058 1.99029 31 1PX 0.00116 -0.00003 -0.02405 0.00218 0.03839 32 1PY 0.00004 0.00145 0.00026 0.01152 -0.07291 33 1PZ 0.01175 0.00056 -0.00019 -0.00036 -0.03807 34 1D 0 -0.00016 -0.00018 0.00009 -0.00076 0.00026 35 1D+1 -0.00051 -0.00047 -0.00025 -0.00067 0.00004 36 1D-1 0.00047 0.00030 0.00038 0.00053 -0.00019 37 1D+2 0.00025 0.00038 -0.00030 0.00014 0.00018 38 1D-2 -0.00067 -0.00053 -0.00014 -0.00156 0.00024 31 32 33 34 35 31 1PX 1.83511 32 1PY 0.28311 1.43772 33 1PZ 0.15226 -0.28475 1.84158 34 1D 0 0.00253 -0.00811 -0.00140 0.00092 35 1D+1 0.00688 -0.00836 -0.00394 0.00008 0.00066 36 1D-1 -0.00850 0.01801 0.00975 0.00007 -0.00079 37 1D+2 0.00633 -0.01308 -0.00543 0.00032 0.00006 38 1D-2 0.01090 -0.01526 -0.00870 0.00085 0.00075 36 37 38 36 1D-1 0.00192 37 1D+2 -0.00087 0.00187 38 1D-2 -0.00092 0.00059 0.00187 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13081 2 1PX 0.00000 1.02851 3 1PY 0.00000 0.00000 0.99651 4 1PZ 0.00000 0.00000 0.00000 1.00095 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13083 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02840 7 1PY 0.00000 0.99656 8 1PZ 0.00000 0.00000 1.00092 9 3 H 1S 0.00000 0.00000 0.00000 0.82670 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82670 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.13064 12 1PX 0.00000 0.97735 13 1PY 0.00000 0.00000 0.91324 14 1PZ 0.00000 0.00000 0.00000 1.04773 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.83597 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.13069 17 1PX 0.00000 0.97741 18 1PY 0.00000 0.00000 0.91299 19 1PZ 0.00000 0.00000 0.00000 1.04756 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83601 21 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 Cl 1S 1.99028 22 1PX 0.00000 1.83426 23 1PY 0.00000 0.00000 1.43800 24 1PZ 0.00000 0.00000 0.00000 1.84182 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00092 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.00066 27 1D-1 0.00000 0.00191 28 1D+2 0.00000 0.00000 0.00187 29 1D-2 0.00000 0.00000 0.00000 0.00188 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.99029 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.83511 32 1PY 0.00000 1.43772 33 1PZ 0.00000 0.00000 1.84158 34 1D 0 0.00000 0.00000 0.00000 0.00092 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00066 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D-1 0.00192 37 1D+2 0.00000 0.00187 38 1D-2 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 C 1S 1.13081 2 1PX 1.02851 3 1PY 0.99651 4 1PZ 1.00095 5 2 C 1S 1.13083 6 1PX 1.02840 7 1PY 0.99656 8 1PZ 1.00092 9 3 H 1S 0.82670 10 4 H 1S 0.82670 11 5 C 1S 1.13064 12 1PX 0.97735 13 1PY 0.91324 14 1PZ 1.04773 15 6 H 1S 0.83597 16 7 C 1S 1.13069 17 1PX 0.97741 18 1PY 0.91299 19 1PZ 1.04756 20 8 H 1S 0.83601 21 9 Cl 1S 1.99028 22 1PX 1.83426 23 1PY 1.43800 24 1PZ 1.84182 25 1D 0 0.00092 26 1D+1 0.00066 27 1D-1 0.00191 28 1D+2 0.00187 29 1D-2 0.00188 30 10 Cl 1S 1.99029 31 1PX 1.83511 32 1PY 1.43772 33 1PZ 1.84158 34 1D 0 0.00092 35 1D+1 0.00066 36 1D-1 0.00192 37 1D+2 0.00187 38 1D-2 0.00187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156701 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826696 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068964 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835967 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 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.068645 0.000000 0.000000 0.000000 8 H 0.000000 0.836006 0.000000 0.000000 9 Cl 0.000000 0.000000 7.111598 0.000000 10 Cl 0.000000 0.000000 0.000000 7.111936 Mulliken charges: 1 1 C -0.156790 2 C -0.156701 3 H 0.173304 4 H 0.173303 5 C -0.068964 6 H 0.164033 7 C -0.068645 8 H 0.163994 9 Cl -0.111598 10 Cl -0.111936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016514 2 C 0.016602 5 C 0.095069 7 C 0.095349 9 Cl -0.111598 10 Cl -0.111936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 2.8955 Z= 1.2500 Tot= 3.1538 N-N= 1.406010595113D+02 E-N=-2.425101186883D+02 KE=-1.702228079995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156198 -1.076708 2 O -0.975437 -0.604150 3 O -0.968821 -0.616828 4 O -0.855424 -0.757052 5 O -0.836221 -0.743691 6 O -0.691366 -0.656421 7 O -0.649272 -0.595678 8 O -0.612228 -0.491823 9 O -0.562142 -0.455302 10 O -0.514023 -0.413603 11 O -0.506046 -0.405437 12 O -0.482223 -0.383106 13 O -0.409443 -0.303642 14 O -0.404507 -0.245741 15 O -0.397298 -0.226841 16 O -0.390644 -0.300781 17 O -0.389857 -0.234337 18 V -0.003819 -0.229169 19 V 0.017424 -0.147201 20 V 0.048458 -0.165110 21 V 0.078303 -0.190414 22 V 0.092550 -0.194493 23 V 0.121600 -0.174645 24 V 0.171362 -0.240542 25 V 0.174945 -0.228140 26 V 0.184878 -0.191448 27 V 0.204408 -0.189585 28 V 0.204710 -0.221970 29 V 3.229092 3.184291 30 V 3.235506 3.191307 31 V 3.237582 3.186472 32 V 3.251935 3.198164 33 V 3.257007 3.199582 34 V 3.261881 3.219344 35 V 3.263035 3.221411 36 V 3.280629 3.235353 37 V 3.297062 3.235300 38 V 3.301848 3.239277 Total kinetic energy from orbitals=-1.702228079995D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C4H4Cl2|AS6115|26-Feb-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7854495954,0.8569676978,-0.002 1653693|C,-2.0826047342,1.2067316516,0.0462279913|H,0.0928078923,1.192 8782528,-0.5015921806|H,-2.7058775304,1.9468864925,-0.3979904981|C,-2. 4630705442,0.1005386688,1.0216460637|H,-2.8377997992,0.4117444372,2.01 13227242|C,-0.9451951675,-0.3088324355,0.9648984336|H,-0.3967412066,-0 .2480294724,1.9197263208|Cl,-3.5595180554,-1.0899982849,0.3340412808|C l,-0.6466937593,-1.8757358079,0.2236162336||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0337089|RMSD=4.333e-009|RMSF=5.317e-005|Dipole=0.3157884 ,1.1079642,0.460725|PG=C01 [X(C4H4Cl2)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 19:41:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\correct(2Z4E)-25-dichlorohexa-24-diene-min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7854495954,0.8569676978,-0.0021653693 C,0,-2.0826047342,1.2067316516,0.0462279913 H,0,0.0928078923,1.1928782528,-0.5015921806 H,0,-2.7058775304,1.9468864925,-0.3979904981 C,0,-2.4630705442,0.1005386688,1.0216460637 H,0,-2.8377997992,0.4117444372,2.0113227242 C,0,-0.9451951675,-0.3088324355,0.9648984336 H,0,-0.3967412066,-0.2480294724,1.9197263208 Cl,0,-3.5595180554,-1.0899982849,0.3340412808 Cl,0,-0.6466937593,-1.8757358079,0.2236162336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3444 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0647 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5231 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0647 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5231 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1031 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5731 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.7585 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1028 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.7589 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 136.9471 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 94.3061 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 128.7433 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 136.9433 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 94.3083 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 128.7441 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 117.0356 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 85.6915 calculate D2E/DX2 analytically ! ! A9 A(2,5,9) 113.393 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 115.6943 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 109.2695 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 114.2881 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 85.6942 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 117.0888 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 113.3577 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 115.7391 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 114.2531 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 109.2449 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0792 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.3201 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -179.2353 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.0056 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -0.0054 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) -116.791 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,10) 114.5887 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) -179.4054 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) 63.809 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,10) -64.8113 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 116.7186 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -0.0054 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,9) -114.6407 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -63.9459 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 179.3301 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,9) 64.6949 calculate D2E/DX2 analytically ! ! D17 D(2,5,7,1) 0.0048 calculate D2E/DX2 analytically ! ! D18 D(2,5,7,8) 118.082 calculate D2E/DX2 analytically ! ! D19 D(2,5,7,10) -113.7085 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,1) -118.0036 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,8) 0.0736 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,10) 128.2831 calculate D2E/DX2 analytically ! ! D23 D(9,5,7,1) 113.7597 calculate D2E/DX2 analytically ! ! D24 D(9,5,7,8) -128.163 calculate D2E/DX2 analytically ! ! D25 D(9,5,7,10) 0.0464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785450 0.856968 -0.002165 2 6 0 -2.082605 1.206732 0.046228 3 1 0 0.092808 1.192878 -0.501592 4 1 0 -2.705878 1.946886 -0.397990 5 6 0 -2.463071 0.100539 1.021646 6 1 0 -2.837800 0.411744 2.011323 7 6 0 -0.945195 -0.308832 0.964898 8 1 0 -0.396741 -0.248029 1.919726 9 17 0 -3.559518 -1.089998 0.334041 10 17 0 -0.646694 -1.875736 0.223616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344354 0.000000 3 H 1.064706 2.243372 0.000000 4 H 2.243356 1.064720 2.900328 0.000000 5 C 2.105893 1.523108 3.169539 2.341650 0.000000 6 H 2.909381 2.250316 3.938702 2.859870 1.103055 7 C 1.523096 2.105847 2.341619 3.169501 1.573134 8 H 2.250729 2.910062 2.859835 3.939743 2.279861 9 Cl 3.405755 2.745738 4.387402 3.238401 1.758515 10 Cl 2.745523 3.405130 3.238701 4.386237 2.800310 6 7 8 9 10 6 H 0.000000 7 C 2.279515 0.000000 8 H 2.530308 1.102812 0.000000 9 Cl 2.364187 2.800515 3.636821 0.000000 10 Cl 3.637225 1.758917 2.364042 3.018961 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673472 1.675385 -0.331295 2 6 0 -0.670882 1.676048 -0.331950 3 1 0 1.451980 2.240445 -0.787619 4 1 0 -1.448347 2.241293 -0.789852 5 6 0 -0.786349 0.483322 0.608224 6 1 0 -1.264904 0.660264 1.586185 7 6 0 0.786785 0.482459 0.608870 8 1 0 1.265402 0.657515 1.586866 9 17 0 -1.510136 -0.931556 -0.144523 10 17 0 1.508824 -0.933314 -0.144811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0888627 2.3863102 1.5002827 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.272677540497 3.166018119550 -0.626056720049 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 C2 Shell 2 SP 6 bf 5 - 8 -1.267783097641 3.167272182505 -0.627294969978 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 H3 Shell 3 S 6 bf 9 - 9 2.743843755261 4.233828006828 -1.488384080535 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 H4 Shell 4 S 6 bf 10 - 10 -2.736979780699 4.235430304672 -1.492603745822 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 C5 Shell 5 SP 6 bf 11 - 14 -1.485983502642 0.913345317157 1.149377225106 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 H6 Shell 6 S 6 bf 15 - 15 -2.390322013175 1.247718514814 2.997455014052 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 16 - 19 1.486808273834 0.911715510597 1.150597161732 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 20 - 20 2.391264139523 1.242523032469 2.998741459059 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 Cl9 Shell 9 SPD 6 bf 21 - 29 -2.853742647381 -1.760386549174 -0.273109010156 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom Cl10 Shell 10 SPD 6 bf 30 - 38 2.851264918840 -1.763707958922 -0.273652450293 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6010595113 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\correct(2Z4E)-25-dichlorohexa-24-diene-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.337089331609E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0020 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=2.37D-01 Max=2.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=3.29D-02 Max=2.29D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=6.28D-03 Max=4.13D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.26D-03 Max=7.70D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.55D-04 Max=1.60D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=2.96D-05 Max=1.35D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=4.30D-06 Max=2.35D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 33 RMS=6.63D-07 Max=3.94D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 15 RMS=8.48D-08 Max=4.66D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.90D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.12D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 47.42 Bohr**3. 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. ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15620 -0.97544 -0.96882 -0.85542 -0.83622 Alpha occ. eigenvalues -- -0.69137 -0.64927 -0.61223 -0.56214 -0.51402 Alpha occ. eigenvalues -- -0.50605 -0.48222 -0.40944 -0.40451 -0.39730 Alpha occ. eigenvalues -- -0.39064 -0.38986 Alpha virt. eigenvalues -- -0.00382 0.01742 0.04846 0.07830 0.09255 Alpha virt. eigenvalues -- 0.12160 0.17136 0.17494 0.18488 0.20441 Alpha virt. eigenvalues -- 0.20471 3.22909 3.23551 3.23758 3.25194 Alpha virt. eigenvalues -- 3.25701 3.26188 3.26304 3.28063 3.29706 Alpha virt. eigenvalues -- 3.30185 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15620 -0.97544 -0.96882 -0.85542 -0.83622 1 1 C 1S 0.42331 -0.08371 -0.23344 -0.33168 -0.31420 2 1PX -0.14882 -0.05732 0.09550 0.11192 -0.21689 3 1PY -0.11249 0.03751 -0.03673 -0.14855 0.05289 4 1PZ 0.08901 -0.02173 0.00713 0.14226 -0.05037 5 2 C 1S 0.42332 0.08223 -0.23393 -0.33216 0.31362 6 1PX 0.14861 -0.05799 -0.09520 -0.11187 -0.21716 7 1PY -0.11264 -0.03766 -0.03640 -0.14831 -0.05300 8 1PZ 0.08915 0.02172 0.00693 0.14210 0.05038 9 3 H 1S 0.10606 -0.04449 -0.08564 -0.18789 -0.20627 10 4 H 1S 0.10607 0.04396 -0.08589 -0.18821 0.20590 11 5 C 1S 0.43015 0.21639 0.10056 0.34147 0.34628 12 1PX 0.13199 -0.11370 -0.04681 0.09117 -0.16606 13 1PY 0.09098 -0.05153 -0.16234 -0.06193 0.11080 14 1PZ -0.07709 -0.03678 0.01657 0.16190 -0.01490 15 6 H 1S 0.13849 0.09564 0.04612 0.20949 0.20333 16 7 C 1S 0.43012 -0.21573 0.10177 0.34215 -0.34575 17 1PX -0.13184 -0.11331 0.04723 -0.09100 -0.16646 18 1PY 0.09112 0.05060 -0.16265 -0.06174 -0.11065 19 1PZ -0.07721 0.03685 0.01636 0.16184 0.01495 20 8 H 1S 0.13845 -0.09540 0.04676 0.20994 -0.20309 21 9 Cl 1S 0.12567 0.63025 0.60931 -0.29033 -0.28591 22 1PX 0.06153 0.03432 0.05155 0.06179 0.03387 23 1PY 0.09622 0.11553 0.07870 0.07547 0.13846 24 1PZ 0.03468 0.06137 0.06024 0.07830 0.05563 25 1D 0 -0.01293 -0.00014 0.00036 0.00090 -0.00444 26 1D+1 0.00740 0.00157 0.00424 0.01074 0.00180 27 1D-1 0.01079 0.00736 0.00615 0.01623 0.01089 28 1D+2 -0.00928 -0.01113 0.00406 0.00025 -0.01712 29 1D-2 0.02335 0.00322 0.00180 0.01007 0.00468 30 10 Cl 1S 0.12564 -0.62659 0.61322 -0.29075 0.28531 31 1PX -0.06139 0.03382 -0.05161 -0.06172 0.03354 32 1PY 0.09627 -0.11498 0.07936 0.07572 -0.13828 33 1PZ 0.03471 -0.06103 0.06062 0.07841 -0.05558 34 1D 0 -0.01292 0.00013 0.00037 0.00091 0.00442 35 1D+1 -0.00739 0.00154 -0.00425 -0.01072 0.00177 36 1D-1 0.01081 -0.00733 0.00620 0.01626 -0.01088 37 1D+2 -0.00933 0.01116 0.00399 0.00021 0.01713 38 1D-2 -0.02333 0.00317 -0.00183 -0.01007 0.00461 6 7 8 9 10 O O O O O Eigenvalues -- -0.69137 -0.64927 -0.61223 -0.56214 -0.51402 1 1 C 1S -0.30938 0.09548 -0.03170 0.00129 0.00248 2 1PX -0.23013 0.21533 -0.18139 -0.34715 0.01688 3 1PY -0.11325 0.28402 0.01558 0.24374 0.12253 4 1PZ 0.09816 -0.08709 0.24447 -0.18035 0.00016 5 2 C 1S 0.30949 0.09546 -0.03154 0.00129 -0.00231 6 1PX -0.22997 -0.21492 0.18107 0.34756 0.01861 7 1PY 0.11345 0.28405 0.01549 0.24339 -0.12282 8 1PZ -0.09875 -0.08730 0.24476 -0.18002 0.00043 9 3 H 1S -0.31947 0.27123 -0.17057 -0.03530 0.06036 10 4 H 1S 0.31963 0.27108 -0.17055 -0.03529 -0.06152 11 5 C 1S -0.24805 0.05448 -0.05375 -0.00724 0.00754 12 1PX 0.13809 -0.25175 0.08047 0.28779 0.00509 13 1PY 0.11243 0.00067 0.32611 -0.29387 -0.19241 14 1PZ -0.16011 0.32805 0.25231 0.22414 -0.40885 15 6 H 1S -0.23398 0.29320 0.11998 0.01558 -0.28975 16 7 C 1S 0.24805 0.05433 -0.05367 -0.00729 -0.00780 17 1PX 0.13802 0.25145 -0.08020 -0.28829 0.00665 18 1PY -0.11277 0.00028 0.32572 -0.29345 0.19238 19 1PZ 0.16022 0.32833 0.25201 0.22391 0.40894 20 8 H 1S 0.23419 0.29323 0.11957 0.01565 0.29005 21 9 Cl 1S 0.11260 -0.00249 0.14722 -0.00632 -0.08018 22 1PX -0.05292 -0.10420 -0.22388 0.18313 0.20222 23 1PY -0.13463 0.00082 -0.31338 -0.13239 0.38099 24 1PZ -0.13827 0.10834 -0.11639 0.12366 0.01036 25 1D 0 -0.00455 0.00795 0.00743 0.00425 -0.00504 26 1D+1 -0.00244 0.00273 -0.00340 0.00781 0.00160 27 1D-1 -0.01430 0.00955 -0.00134 0.00249 -0.00243 28 1D+2 0.00376 -0.00713 0.00065 0.01352 -0.00548 29 1D-2 -0.00286 -0.00702 -0.00993 0.00319 0.00391 30 10 Cl 1S -0.11253 -0.00231 0.14701 -0.00628 0.08009 31 1PX -0.05271 0.10428 0.22319 -0.18317 0.20225 32 1PY 0.13456 0.00027 -0.31325 -0.13222 -0.38076 33 1PZ 0.13832 0.10818 -0.11646 0.12338 -0.01040 34 1D 0 0.00456 0.00796 0.00742 0.00425 0.00506 35 1D+1 -0.00243 -0.00271 0.00340 -0.00781 0.00162 36 1D-1 0.01430 0.00954 -0.00136 0.00249 0.00243 37 1D+2 -0.00376 -0.00709 0.00068 0.01351 0.00547 38 1D-2 -0.00285 0.00704 0.00992 -0.00322 0.00391 11 12 13 14 15 O O O O O Eigenvalues -- -0.50605 -0.48222 -0.40944 -0.40451 -0.39730 1 1 C 1S -0.03378 0.03434 0.03975 0.00468 -0.04819 2 1PX 0.39358 -0.04609 0.03990 0.09127 -0.00549 3 1PY 0.06339 -0.29292 0.18447 -0.09713 0.08335 4 1PZ -0.00003 0.24776 0.41996 -0.05551 -0.07855 5 2 C 1S -0.03373 -0.03435 0.03990 0.00475 0.04824 6 1PX -0.39343 -0.04589 -0.04028 -0.09128 -0.00552 7 1PY 0.06296 0.29273 0.18478 -0.09739 -0.08369 8 1PZ -0.00042 -0.24790 0.41973 -0.05549 0.07825 9 3 H 1S 0.22536 -0.21546 -0.02173 0.03934 0.03865 10 4 H 1S 0.22498 0.21560 -0.02165 0.03922 -0.03876 11 5 C 1S 0.06064 -0.08731 -0.05147 0.02159 0.06455 12 1PX 0.39547 -0.03250 -0.15425 0.17049 0.06823 13 1PY 0.06541 -0.36822 0.03075 -0.01650 0.03909 14 1PZ -0.00243 0.16642 -0.11225 -0.07587 -0.05743 15 6 H 1S -0.09671 0.03643 -0.06404 -0.12473 -0.02731 16 7 C 1S 0.06055 0.08739 -0.05142 0.02147 -0.06463 17 1PX -0.39528 -0.03218 0.15440 -0.17035 0.06868 18 1PY 0.06642 0.36859 0.03071 -0.01629 -0.03904 19 1PZ -0.00092 -0.16618 -0.11239 -0.07567 0.05760 20 8 H 1S -0.09568 -0.03658 -0.06415 -0.12451 0.02768 21 9 Cl 1S 0.04275 -0.04277 -0.01414 0.00222 0.00667 22 1PX 0.15021 0.10832 0.34690 -0.37700 0.53659 23 1PY -0.24182 0.07769 -0.16119 -0.13014 -0.38667 24 1PZ -0.18061 0.33167 0.30873 0.51678 0.17667 25 1D 0 -0.00382 0.00537 -0.00267 -0.00054 0.00266 26 1D+1 0.00205 0.00046 -0.00012 0.00321 -0.00036 27 1D-1 -0.00447 0.00338 0.00063 -0.00342 -0.00039 28 1D+2 0.00642 0.00166 0.00152 -0.00235 -0.00821 29 1D-2 0.00235 -0.00027 -0.00470 0.00352 0.00463 30 10 Cl 1S 0.04297 0.04281 -0.01416 0.00222 -0.00666 31 1PX -0.14970 0.10837 -0.34679 0.37773 0.53654 32 1PY -0.24281 -0.07801 -0.16069 -0.13064 0.38596 33 1PZ -0.18050 -0.33174 0.30904 0.51680 -0.17712 34 1D 0 -0.00381 -0.00537 -0.00267 -0.00054 -0.00266 35 1D+1 -0.00205 0.00046 0.00012 -0.00322 -0.00035 36 1D-1 -0.00446 -0.00338 0.00064 -0.00341 0.00039 37 1D+2 0.00644 -0.00167 0.00154 -0.00235 0.00822 38 1D-2 -0.00235 -0.00026 0.00470 -0.00351 0.00462 16 17 18 19 20 O O V V V Eigenvalues -- -0.39064 -0.38986 -0.00382 0.01742 0.04846 1 1 C 1S -0.03356 0.05264 -0.02001 -0.02725 -0.02555 2 1PX -0.00991 0.00603 0.00648 0.01405 0.01627 3 1PY 0.36647 -0.12366 -0.36743 -0.03797 0.22768 4 1PZ 0.32110 0.09815 -0.48399 -0.07900 0.26315 5 2 C 1S -0.03379 -0.05242 0.02025 -0.02720 0.02535 6 1PX 0.00985 0.00631 0.00609 -0.01400 0.01645 7 1PY 0.36759 0.12048 0.36771 -0.03701 -0.22776 8 1PZ 0.32013 -0.10126 0.48409 -0.07761 -0.26312 9 3 H 1S 0.02328 -0.06369 0.01198 0.00363 0.00968 10 4 H 1S 0.02382 0.06348 -0.01214 0.00362 -0.00954 11 5 C 1S 0.02413 0.01371 -0.10707 -0.19804 -0.19257 12 1PX 0.18298 -0.00456 0.07606 0.19090 0.18429 13 1PY -0.10759 -0.08168 0.17527 0.38498 0.35699 14 1PZ -0.04140 0.15648 0.09523 0.20702 0.18587 15 6 H 1S -0.12015 0.13222 -0.03961 -0.02857 0.08399 16 7 C 1S 0.02409 -0.01387 0.10746 -0.19778 0.19220 17 1PX -0.18312 -0.00284 0.07614 -0.19060 0.18371 18 1PY -0.10656 0.08264 -0.17619 0.38523 -0.35680 19 1PZ -0.04282 -0.15589 -0.09581 0.20731 -0.18590 20 8 H 1S -0.12116 -0.13102 0.03961 -0.02838 -0.08388 21 9 Cl 1S -0.00909 0.00475 0.02482 0.04787 0.04326 22 1PX -0.26496 0.33381 0.11128 0.19705 0.15460 23 1PY 0.34164 0.11255 0.22154 0.37673 0.29246 24 1PZ -0.10732 -0.54365 0.09319 0.20159 0.16346 25 1D 0 0.00145 0.00529 0.00251 0.00488 0.00314 26 1D+1 0.00326 0.00475 -0.00226 -0.00596 -0.00538 27 1D-1 0.00171 0.00324 -0.00295 -0.01143 -0.01038 28 1D+2 0.00248 -0.00333 0.00595 0.00650 0.00604 29 1D-2 0.00333 -0.00120 -0.00637 -0.01100 -0.00894 30 10 Cl 1S -0.00914 -0.00467 -0.02491 0.04784 -0.04317 31 1PX 0.26877 0.33152 0.11141 -0.19642 0.15394 32 1PY 0.34086 -0.11596 -0.22248 0.37668 -0.29208 33 1PZ -0.10271 0.54414 -0.09373 0.20174 -0.16337 34 1D 0 0.00141 -0.00530 -0.00252 0.00486 -0.00312 35 1D+1 -0.00321 0.00477 -0.00228 0.00595 -0.00536 36 1D-1 0.00170 -0.00325 0.00298 -0.01145 0.01038 37 1D+2 0.00251 0.00331 -0.00598 0.00651 -0.00604 38 1D-2 -0.00334 -0.00118 -0.00638 0.01097 -0.00890 21 22 23 24 25 V V V V V Eigenvalues -- 0.07830 0.09255 0.12160 0.17136 0.17494 1 1 C 1S -0.10187 -0.22692 0.07505 0.00611 0.32685 2 1PX -0.01854 -0.09944 0.34800 0.02739 -0.21511 3 1PY 0.10939 0.34008 -0.30451 -0.00078 0.04196 4 1PZ -0.10305 -0.25606 0.21962 0.03598 0.01697 5 2 C 1S 0.10193 -0.22693 -0.07502 0.00782 -0.32691 6 1PX -0.01879 0.10005 0.34850 -0.02691 -0.21535 7 1PY -0.10943 0.33999 0.30416 -0.00041 -0.04166 8 1PZ 0.10314 -0.25596 -0.21916 0.03642 -0.01678 9 3 H 1S -0.01341 -0.04769 -0.10835 -0.01255 -0.15341 10 4 H 1S 0.01340 -0.04767 0.10836 -0.01375 0.15338 11 5 C 1S 0.21462 0.23558 0.29235 -0.28157 0.25359 12 1PX 0.58238 -0.04900 0.15787 0.19276 -0.05305 13 1PY -0.23280 0.31496 0.23780 -0.06155 0.13439 14 1PZ 0.13788 -0.30551 -0.22855 -0.29934 0.23197 15 6 H 1S -0.00178 0.03183 0.00383 0.53987 -0.42232 16 7 C 1S -0.21477 0.23555 -0.29262 -0.27868 -0.25637 17 1PX 0.58269 0.04980 0.15723 -0.19188 -0.05507 18 1PY 0.23208 0.31511 -0.23810 -0.05962 -0.13456 19 1PZ -0.13739 -0.30522 0.22841 -0.29615 -0.23499 20 8 H 1S 0.00188 0.03165 -0.00343 0.53450 0.42761 21 9 Cl 1S -0.00387 -0.00440 -0.00354 0.00417 0.00116 22 1PX -0.08233 0.00480 -0.02172 -0.01209 0.00851 23 1PY 0.02761 -0.05215 -0.02173 0.01918 0.00570 24 1PZ -0.02088 0.02959 0.02019 0.02822 -0.00194 25 1D 0 0.00080 -0.00474 -0.00321 0.00097 -0.00096 26 1D+1 0.00479 -0.00188 0.00052 -0.00301 0.00169 27 1D-1 0.00081 0.00176 0.00121 -0.00434 0.00151 28 1D+2 0.00453 -0.00413 -0.00160 0.00339 -0.00108 29 1D-2 0.00631 0.00250 0.00395 -0.00105 0.00018 30 10 Cl 1S 0.00388 -0.00439 0.00355 0.00418 -0.00112 31 1PX -0.08232 -0.00490 -0.02168 0.01199 0.00857 32 1PY -0.02738 -0.05211 0.02184 0.01924 -0.00551 33 1PZ 0.02085 0.02951 -0.02010 0.02813 0.00221 34 1D 0 -0.00079 -0.00474 0.00320 0.00096 0.00097 35 1D+1 0.00480 0.00188 0.00052 0.00298 0.00172 36 1D-1 -0.00081 0.00177 -0.00122 -0.00433 -0.00155 37 1D+2 -0.00450 -0.00414 0.00162 0.00338 0.00111 38 1D-2 0.00632 -0.00248 0.00395 0.00104 0.00019 26 27 28 29 30 V V V V V Eigenvalues -- 0.18488 0.20441 0.20471 3.22909 3.23551 1 1 C 1S 0.40458 0.06861 -0.29969 -0.00355 0.00275 2 1PX -0.31048 0.35843 -0.28631 0.00277 0.00138 3 1PY 0.01365 0.25738 -0.15760 0.00291 -0.00019 4 1PZ -0.06344 -0.20682 0.13023 -0.00120 0.00277 5 2 C 1S -0.40447 -0.07199 -0.29892 -0.00355 0.00275 6 1PX -0.31054 0.36117 0.28191 -0.00277 -0.00139 7 1PY -0.01331 -0.25936 -0.15468 0.00292 -0.00018 8 1PZ 0.06310 0.20886 0.12853 -0.00120 0.00277 9 3 H 1S -0.15610 -0.48450 0.53794 0.00064 0.00074 10 4 H 1S 0.15604 0.49056 0.53242 0.00065 0.00074 11 5 C 1S -0.06989 -0.09556 -0.00839 -0.02415 0.02114 12 1PX 0.15230 -0.06642 -0.02328 -0.01351 -0.01049 13 1PY 0.03825 -0.05295 0.02207 0.01484 -0.00477 14 1PZ -0.28131 0.03470 -0.02887 0.00449 0.00427 15 6 H 1S 0.31779 0.01889 0.01285 -0.00143 0.00887 16 7 C 1S 0.07094 0.09536 -0.00943 -0.02412 0.02103 17 1PX 0.15285 -0.06612 0.02411 0.01350 0.01041 18 1PY -0.03850 0.05322 0.02152 0.01479 -0.00475 19 1PZ 0.28257 -0.03520 -0.02833 0.00449 0.00425 20 8 H 1S -0.31985 -0.01853 0.01295 -0.00144 0.00883 21 9 Cl 1S 0.00027 0.00066 -0.00032 0.00021 -0.00278 22 1PX -0.00620 0.00602 0.00064 -0.00326 -0.00700 23 1PY -0.00628 0.00243 -0.00546 -0.00225 0.00098 24 1PZ 0.02157 -0.00339 0.00369 -0.00191 0.00168 25 1D 0 -0.00080 0.00090 0.00024 -0.06441 -0.22358 26 1D+1 -0.00124 -0.00034 -0.00056 0.40913 -0.23632 27 1D-1 -0.00167 -0.00051 -0.00034 0.00688 -0.37235 28 1D+2 0.00062 0.00056 0.00044 0.22741 0.50382 29 1D-2 -0.00043 -0.00145 -0.00109 0.52648 -0.05569 30 10 Cl 1S -0.00028 -0.00067 -0.00031 0.00020 -0.00278 31 1PX -0.00621 0.00602 -0.00072 0.00327 0.00703 32 1PY 0.00624 -0.00251 -0.00542 -0.00227 0.00097 33 1PZ -0.02163 0.00343 0.00365 -0.00191 0.00169 34 1D 0 0.00079 -0.00090 0.00025 -0.06413 -0.22309 35 1D+1 -0.00125 -0.00033 0.00056 -0.40800 0.23492 36 1D-1 0.00168 0.00051 -0.00035 0.00721 -0.37016 37 1D+2 -0.00063 -0.00056 0.00045 0.22529 0.50216 38 1D-2 -0.00043 -0.00143 0.00110 -0.52538 0.05420 31 32 33 34 35 V V V V V Eigenvalues -- 3.23758 3.25194 3.25701 3.26188 3.26304 1 1 C 1S -0.01012 0.00589 0.00034 0.00409 -0.00486 2 1PX 0.00092 0.00211 0.00026 0.00272 -0.00296 3 1PY 0.00659 -0.00291 -0.00057 -0.00302 0.00291 4 1PZ 0.00110 -0.00040 -0.00326 -0.00199 -0.00150 5 2 C 1S -0.01016 0.00596 0.00032 -0.00399 0.00479 6 1PX -0.00090 -0.00216 -0.00025 0.00270 -0.00296 7 1PY 0.00662 -0.00296 -0.00057 0.00296 -0.00288 8 1PZ 0.00110 -0.00041 -0.00331 0.00193 0.00144 9 3 H 1S -0.00209 0.00287 0.00085 0.00235 -0.00143 10 4 H 1S -0.00210 0.00290 0.00087 -0.00230 0.00142 11 5 C 1S -0.01279 0.00314 -0.01598 0.00826 0.02352 12 1PX 0.00152 -0.00137 0.00210 -0.00382 -0.01165 13 1PY -0.00321 0.00398 0.00588 -0.00852 -0.00579 14 1PZ 0.01445 -0.00863 0.00149 0.00919 -0.00779 15 6 H 1S 0.00064 -0.00416 -0.00396 0.00718 0.00455 16 7 C 1S -0.01271 0.00310 -0.01553 -0.00845 -0.02389 17 1PX -0.00150 0.00134 -0.00188 -0.00384 -0.01171 18 1PY -0.00321 0.00391 0.00570 0.00867 0.00589 19 1PZ 0.01438 -0.00848 0.00148 -0.00930 0.00790 20 8 H 1S 0.00064 -0.00411 -0.00381 -0.00730 -0.00461 21 9 Cl 1S 0.00109 -0.00023 -0.00055 -0.00010 -0.00077 22 1PX 0.00203 -0.00007 -0.00452 0.00122 0.00214 23 1PY -0.00241 -0.00075 0.00018 0.00022 -0.00018 24 1PZ 0.00245 0.00108 0.00049 -0.00026 -0.00025 25 1D 0 -0.21643 0.47879 -0.41806 -0.40715 0.40033 26 1D+1 -0.43090 -0.29824 -0.05402 -0.14251 -0.02588 27 1D-1 -0.04669 0.27511 0.54020 -0.53217 -0.40680 28 1D+2 -0.28454 0.29239 0.17255 -0.15359 0.37560 29 1D-2 0.43120 0.16122 -0.09034 0.00460 -0.15548 30 10 Cl 1S 0.00108 -0.00022 -0.00057 0.00009 0.00077 31 1PX -0.00204 0.00007 0.00451 0.00126 0.00219 32 1PY -0.00242 -0.00075 0.00017 -0.00023 0.00017 33 1PZ 0.00246 0.00108 0.00049 0.00026 0.00025 34 1D 0 -0.21460 0.47181 -0.41437 0.40946 -0.40962 35 1D+1 0.42949 0.29882 0.05601 -0.14004 -0.02570 36 1D-1 -0.04662 0.27060 0.52702 0.54228 0.41534 37 1D+2 -0.28381 0.28805 0.17567 0.15836 -0.37686 38 1D-2 -0.42903 -0.16184 0.09184 0.00423 -0.15371 36 37 38 V V V Eigenvalues -- 3.28063 3.29706 3.30185 1 1 C 1S -0.00105 0.00366 0.00001 2 1PX -0.00178 0.00190 0.00086 3 1PY 0.00038 -0.00274 0.00033 4 1PZ -0.00009 -0.00083 0.00021 5 2 C 1S 0.00106 -0.00364 -0.00001 6 1PX -0.00177 0.00191 0.00085 7 1PY -0.00039 0.00272 -0.00033 8 1PZ 0.00009 0.00082 -0.00021 9 3 H 1S -0.00142 0.00135 0.00097 10 4 H 1S 0.00141 -0.00134 -0.00097 11 5 C 1S -0.00282 -0.01111 0.00016 12 1PX -0.00743 0.00361 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0.00000 0.00000 1.04773 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.83597 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.13069 17 1PX 0.00000 0.97741 18 1PY 0.00000 0.00000 0.91299 19 1PZ 0.00000 0.00000 0.00000 1.04756 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83601 21 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 Cl 1S 1.99028 22 1PX 0.00000 1.83426 23 1PY 0.00000 0.00000 1.43800 24 1PZ 0.00000 0.00000 0.00000 1.84182 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00092 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.00066 27 1D-1 0.00000 0.00191 28 1D+2 0.00000 0.00000 0.00187 29 1D-2 0.00000 0.00000 0.00000 0.00188 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.99029 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.83511 32 1PY 0.00000 1.43772 33 1PZ 0.00000 0.00000 1.84158 34 1D 0 0.00000 0.00000 0.00000 0.00092 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00066 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D-1 0.00192 37 1D+2 0.00000 0.00187 38 1D-2 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 C 1S 1.13081 2 1PX 1.02851 3 1PY 0.99651 4 1PZ 1.00095 5 2 C 1S 1.13083 6 1PX 1.02840 7 1PY 0.99656 8 1PZ 1.00092 9 3 H 1S 0.82670 10 4 H 1S 0.82670 11 5 C 1S 1.13064 12 1PX 0.97735 13 1PY 0.91324 14 1PZ 1.04773 15 6 H 1S 0.83597 16 7 C 1S 1.13069 17 1PX 0.97741 18 1PY 0.91299 19 1PZ 1.04756 20 8 H 1S 0.83601 21 9 Cl 1S 1.99028 22 1PX 1.83426 23 1PY 1.43800 24 1PZ 1.84182 25 1D 0 0.00092 26 1D+1 0.00066 27 1D-1 0.00191 28 1D+2 0.00187 29 1D-2 0.00188 30 10 Cl 1S 1.99029 31 1PX 1.83511 32 1PY 1.43772 33 1PZ 1.84158 34 1D 0 0.00092 35 1D+1 0.00066 36 1D-1 0.00192 37 1D+2 0.00187 38 1D-2 0.00187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156701 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826696 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068964 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835967 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 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.068645 0.000000 0.000000 0.000000 8 H 0.000000 0.836006 0.000000 0.000000 9 Cl 0.000000 0.000000 7.111598 0.000000 10 Cl 0.000000 0.000000 0.000000 7.111936 Mulliken charges: 1 1 C -0.156790 2 C -0.156701 3 H 0.173304 4 H 0.173303 5 C -0.068964 6 H 0.164033 7 C -0.068645 8 H 0.163994 9 Cl -0.111598 10 Cl -0.111936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016514 2 C 0.016602 5 C 0.095069 7 C 0.095349 9 Cl -0.111598 10 Cl -0.111936 APT charges: 1 1 C -0.216039 2 C -0.215895 3 H 0.213925 4 H 0.213916 5 C 0.267333 6 H 0.119634 7 C 0.267704 8 H 0.119561 9 Cl -0.384894 10 Cl -0.385253 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002114 2 C -0.001978 5 C 0.386967 7 C 0.387265 9 Cl -0.384894 10 Cl -0.385253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 2.8955 Z= 1.2500 Tot= 3.1538 N-N= 1.406010595113D+02 E-N=-2.425101186880D+02 KE=-1.702228080042D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156198 -1.076708 2 O -0.975437 -0.604150 3 O -0.968821 -0.616828 4 O -0.855424 -0.757052 5 O -0.836221 -0.743691 6 O -0.691366 -0.656421 7 O -0.649272 -0.595678 8 O -0.612228 -0.491823 9 O -0.562142 -0.455302 10 O -0.514023 -0.413603 11 O -0.506046 -0.405437 12 O -0.482223 -0.383106 13 O -0.409443 -0.303642 14 O -0.404507 -0.245741 15 O -0.397298 -0.226841 16 O -0.390644 -0.300781 17 O -0.389857 -0.234337 18 V -0.003819 -0.229169 19 V 0.017424 -0.147201 20 V 0.048458 -0.165110 21 V 0.078303 -0.190414 22 V 0.092550 -0.194493 23 V 0.121600 -0.174645 24 V 0.171362 -0.240542 25 V 0.174945 -0.228140 26 V 0.184878 -0.191448 27 V 0.204408 -0.189585 28 V 0.204710 -0.221970 29 V 3.229092 3.184291 30 V 3.235506 3.191307 31 V 3.237582 3.186472 32 V 3.251935 3.198164 33 V 3.257007 3.199582 34 V 3.261881 3.219344 35 V 3.263035 3.221411 36 V 3.280629 3.235353 37 V 3.297062 3.235300 38 V 3.301848 3.239277 Total kinetic energy from orbitals=-1.702228080042D+01 Exact polarizability: 61.403 -0.011 53.613 0.004 4.559 27.243 Approx polarizability: 43.187 -0.004 39.136 0.007 4.775 21.096 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0638 -0.0492 -0.0027 3.1810 3.9624 4.8191 Low frequencies --- 140.8209 154.2756 322.1555 Diagonal vibrational polarizability: 4.9723097 6.6742150 2.9015291 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 140.8207 154.2756 322.1555 Red. masses -- 3.9632 29.0644 4.8024 Frc consts -- 0.0463 0.4076 0.2937 IR Inten -- 0.0382 0.5561 3.9221 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.20 0.00 0.14 0.01 0.00 0.26 0.07 2 6 0.15 -0.05 -0.20 0.00 0.14 0.01 0.00 0.26 0.07 3 1 0.24 0.12 0.46 0.00 0.12 -0.01 -0.01 0.48 0.32 4 1 0.24 -0.12 -0.46 0.00 0.12 -0.01 0.01 0.48 0.32 5 6 -0.05 0.03 -0.12 0.00 0.18 0.06 0.00 0.02 -0.22 6 1 -0.16 0.22 -0.20 -0.16 0.11 -0.02 0.07 -0.01 -0.16 7 6 -0.05 -0.03 0.12 0.00 0.18 0.06 0.00 0.02 -0.22 8 1 -0.16 -0.22 0.20 0.16 0.10 -0.02 -0.07 -0.01 -0.16 9 17 -0.04 -0.08 0.09 0.62 -0.11 -0.02 -0.04 -0.11 0.05 10 17 -0.04 0.08 -0.09 -0.62 -0.11 -0.02 0.04 -0.11 0.05 4 5 6 A A A Frequencies -- 359.7047 440.8445 719.0919 Red. masses -- 3.3899 5.1673 5.3130 Frc consts -- 0.2584 0.5917 1.6187 IR Inten -- 0.3201 7.4473 43.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.06 0.18 -0.07 -0.16 0.00 0.10 0.00 2 6 -0.02 -0.18 -0.06 0.18 0.07 0.16 0.00 0.10 0.00 3 1 -0.15 0.48 0.21 0.19 -0.30 -0.44 -0.06 -0.15 -0.42 4 1 -0.15 -0.48 -0.21 0.19 0.30 0.44 0.06 -0.15 -0.42 5 6 0.19 -0.12 0.02 0.09 -0.08 -0.02 -0.07 0.25 0.21 6 1 0.28 -0.15 0.07 0.06 -0.24 -0.01 -0.35 0.16 0.05 7 6 0.19 0.12 -0.02 0.09 0.08 0.02 0.07 0.26 0.21 8 1 0.28 0.15 -0.07 0.06 0.24 0.01 0.35 0.16 0.05 9 17 -0.06 0.02 -0.04 -0.10 -0.15 -0.04 -0.07 -0.12 -0.06 10 17 -0.06 -0.02 0.04 -0.10 0.15 0.04 0.07 -0.12 -0.06 7 8 9 A A A Frequencies -- 774.0295 843.0735 876.1818 Red. masses -- 4.3035 3.4067 1.2825 Frc consts -- 1.5191 1.4266 0.5801 IR Inten -- 1.4425 54.1510 82.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.11 -0.09 0.08 0.15 -0.05 0.00 -0.07 -0.05 2 6 0.15 -0.11 0.09 0.08 -0.15 0.05 0.00 -0.07 -0.05 3 1 0.14 0.41 0.28 -0.05 -0.02 -0.47 -0.04 0.41 0.49 4 1 0.14 -0.41 -0.28 -0.05 0.03 0.48 0.04 0.41 0.49 5 6 -0.17 0.04 0.27 -0.11 -0.20 -0.10 -0.05 0.03 0.03 6 1 -0.10 -0.03 0.28 -0.35 -0.09 -0.20 -0.18 0.19 -0.07 7 6 -0.17 -0.04 -0.27 -0.11 0.20 0.10 0.05 0.03 0.03 8 1 -0.10 0.03 -0.28 -0.36 0.09 0.20 0.18 0.19 -0.07 9 17 0.01 -0.02 -0.02 0.02 0.06 0.04 0.00 0.00 -0.01 10 17 0.01 0.02 0.02 0.02 -0.06 -0.04 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 941.9953 958.3247 999.3010 Red. masses -- 1.8683 3.2802 1.4662 Frc consts -- 0.9768 1.7749 0.8626 IR Inten -- 2.2000 34.0716 2.8754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.13 0.00 0.09 -0.13 0.01 0.03 -0.08 2 6 0.00 -0.11 -0.13 0.00 0.09 -0.13 0.01 -0.03 0.08 3 1 -0.03 -0.38 -0.52 0.37 -0.03 0.39 -0.27 0.35 -0.16 4 1 -0.03 0.38 0.52 -0.37 -0.03 0.39 -0.27 -0.35 0.16 5 6 0.01 0.06 0.08 0.25 -0.02 0.12 0.05 0.10 -0.04 6 1 0.04 0.22 0.05 0.27 -0.10 0.15 -0.24 0.39 -0.22 7 6 0.01 -0.06 -0.08 -0.25 -0.02 0.12 0.05 -0.10 0.04 8 1 0.04 -0.22 -0.05 -0.27 -0.10 0.15 -0.24 -0.39 0.22 9 17 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 10 17 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 13 14 15 A A A Frequencies -- 1042.4635 1086.7448 1147.7648 Red. masses -- 1.0501 1.4598 1.4835 Frc consts -- 0.6723 1.0158 1.1515 IR Inten -- 6.9602 7.1991 3.2791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.02 -0.04 0.01 0.04 0.02 0.02 2 6 0.00 -0.01 -0.03 -0.02 -0.04 0.01 0.04 -0.02 -0.02 3 1 -0.32 0.34 -0.14 0.37 -0.28 0.29 -0.24 0.21 -0.22 4 1 0.32 0.34 -0.14 -0.37 -0.28 0.29 -0.24 -0.21 0.22 5 6 -0.01 0.02 0.02 -0.09 0.09 -0.04 -0.05 0.10 -0.08 6 1 0.35 -0.29 0.25 0.31 -0.22 0.20 0.33 -0.42 0.20 7 6 0.01 0.02 0.02 0.09 0.09 -0.04 -0.05 -0.10 0.08 8 1 -0.35 -0.28 0.25 -0.31 -0.22 0.20 0.33 0.42 -0.20 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1161.8357 1191.1528 1211.6847 Red. masses -- 1.0757 1.1993 2.5051 Frc consts -- 0.8555 1.0026 2.1669 IR Inten -- 0.2395 14.1449 26.2886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.01 -0.02 -0.02 -0.06 0.17 -0.13 2 6 0.00 -0.02 0.04 0.01 0.01 0.02 -0.06 -0.17 0.13 3 1 -0.05 -0.02 -0.04 -0.03 0.05 -0.02 0.49 -0.33 0.24 4 1 0.05 -0.02 -0.04 -0.03 -0.05 0.02 0.49 0.33 -0.24 5 6 0.02 0.00 -0.01 -0.05 -0.06 -0.03 0.00 0.10 -0.09 6 1 0.39 0.57 0.09 0.48 0.49 0.15 0.17 0.00 0.03 7 6 -0.02 0.00 -0.01 -0.06 0.06 0.03 0.00 -0.10 0.09 8 1 -0.40 0.57 0.09 0.48 -0.48 -0.15 0.17 0.00 -0.03 9 17 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 17 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1234.0712 1705.7254 2692.4188 Red. masses -- 7.0742 7.0251 1.0684 Frc consts -- 6.3476 12.0427 4.5630 IR Inten -- 34.2446 0.3864 52.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.23 0.17 0.52 0.01 -0.01 0.00 0.00 0.00 2 6 -0.06 -0.23 0.17 -0.52 0.01 -0.01 0.00 0.00 0.00 3 1 -0.24 0.03 0.00 0.29 0.28 -0.23 -0.02 -0.01 0.01 4 1 0.24 0.03 0.00 -0.29 0.28 -0.23 -0.02 0.01 -0.01 5 6 0.31 0.27 -0.15 -0.01 -0.05 0.03 0.03 -0.01 -0.05 6 1 -0.20 -0.25 -0.26 -0.06 0.08 0.01 -0.32 0.11 0.65 7 6 -0.31 0.27 -0.15 0.01 -0.05 0.03 0.03 0.01 0.04 8 1 0.19 -0.24 -0.26 0.06 0.08 0.01 -0.30 -0.10 -0.60 9 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 2700.6482 2784.3986 2797.8708 Red. masses -- 1.0685 1.0774 1.1021 Frc consts -- 4.5915 4.9216 5.0830 IR Inten -- 126.9193 158.8444 110.8062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.03 0.03 2 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.05 -0.03 0.03 3 1 -0.01 -0.01 0.01 0.52 0.37 -0.30 0.52 0.37 -0.30 4 1 0.01 -0.01 0.01 0.52 -0.37 0.30 -0.52 0.37 -0.30 5 6 0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.10 0.60 -0.01 0.00 0.02 -0.01 0.00 0.02 7 6 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.11 0.65 -0.01 0.00 -0.02 0.01 0.00 0.02 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 121.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 584.27369 756.289451202.93408 X 1.00000 0.00011 0.00001 Y -0.00011 0.99992 -0.01262 Z -0.00001 0.01262 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14824 0.11452 0.07200 Rotational constants (GHZ): 3.08886 2.38631 1.50028 Zero-point vibrational energy 169191.3 (Joules/Mol) 40.43769 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.61 221.97 463.51 517.53 634.28 (Kelvin) 1034.61 1113.65 1212.99 1260.63 1355.32 1378.81 1437.77 1499.87 1563.58 1651.38 1671.62 1713.80 1743.34 1775.55 2454.16 3873.79 3885.63 4006.12 4025.51 Zero-point correction= 0.064442 (Hartree/Particle) Thermal correction to Energy= 0.070176 Thermal correction to Enthalpy= 0.071121 Thermal correction to Gibbs Free Energy= 0.033934 Sum of electronic and zero-point Energies= 0.098150 Sum of electronic and thermal Energies= 0.103885 Sum of electronic and thermal Enthalpies= 0.104830 Sum of electronic and thermal Free Energies= 0.067643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.036 19.918 78.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.310 Rotational 0.889 2.981 27.766 Vibrational 42.259 13.957 10.190 Vibration 1 0.615 1.912 2.793 Vibration 2 0.620 1.898 2.619 Vibration 3 0.707 1.631 1.299 Vibration 4 0.734 1.555 1.123 Vibration 5 0.801 1.381 0.824 Q Log10(Q) Ln(Q) Total Bot 0.246332D-15 -15.608479 -35.939851 Total V=0 0.107776D+15 14.032521 32.311074 Vib (Bot) 0.178268D-28 -28.748928 -66.196852 Vib (Bot) 1 0.144361D+01 0.159451 0.367149 Vib (Bot) 2 0.131269D+01 0.118161 0.272075 Vib (Bot) 3 0.582761D+00 -0.234509 -0.539978 Vib (Bot) 4 0.509659D+00 -0.292720 -0.674014 Vib (Bot) 5 0.391873D+00 -0.406855 -0.936819 Vib (V=0) 0.779960D+01 0.892072 2.054072 Vib (V=0) 1 0.202775D+01 0.307014 0.706927 Vib (V=0) 2 0.190469D+01 0.279824 0.644317 Vib (V=0) 3 0.126786D+01 0.103072 0.237331 Vib (V=0) 4 0.121397D+01 0.084208 0.193895 Vib (V=0) 5 0.113527D+01 0.055098 0.126868 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529455D+08 7.723829 17.784775 Rotational 0.260987D+06 5.416620 12.472227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047701 0.000010947 0.000065413 2 6 0.000031958 -0.000069208 -0.000045440 3 1 -0.000001443 -0.000006011 -0.000024856 4 1 0.000003978 0.000013337 0.000008644 5 6 0.000124117 0.000115718 0.000111566 6 1 0.000017984 -0.000067968 -0.000060801 7 6 -0.000076606 -0.000032755 -0.000080915 8 1 -0.000031705 0.000004338 0.000011877 9 17 -0.000020425 -0.000021330 -0.000015232 10 17 -0.000000158 0.000052932 0.000029744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124117 RMS 0.000053167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102495 RMS 0.000024683 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00515 0.00950 0.01277 0.03644 0.03647 Eigenvalues --- 0.04705 0.04849 0.05704 0.06365 0.07799 Eigenvalues --- 0.07887 0.07947 0.09038 0.18062 0.22395 Eigenvalues --- 0.23338 0.25014 0.25215 0.26519 0.28372 Eigenvalues --- 0.29180 0.31955 0.37917 0.63621 Angle between quadratic step and forces= 68.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048955 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54046 -0.00006 0.00000 -0.00006 -0.00006 2.54040 R2 2.01200 0.00001 0.00000 0.00004 0.00004 2.01204 R3 2.87823 -0.00003 0.00000 -0.00004 -0.00004 2.87819 R4 2.01203 0.00000 0.00000 0.00002 0.00002 2.01204 R5 2.87826 -0.00002 0.00000 -0.00006 -0.00006 2.87819 R6 2.08447 -0.00008 0.00000 -0.00037 -0.00037 2.08410 R7 2.97279 -0.00010 0.00000 -0.00035 -0.00035 2.97244 R8 3.32311 0.00003 0.00000 0.00042 0.00042 3.32353 R9 2.08401 -0.00001 0.00000 0.00009 0.00009 2.08410 R10 3.32387 -0.00006 0.00000 -0.00034 -0.00034 3.32354 A1 2.39018 0.00000 0.00000 -0.00007 -0.00007 2.39011 A2 1.64595 0.00000 0.00000 -0.00003 -0.00003 1.64592 A3 2.24699 0.00001 0.00000 0.00009 0.00009 2.24708 A4 2.39011 0.00000 0.00000 0.00000 0.00000 2.39011 A5 1.64599 -0.00001 0.00000 -0.00007 -0.00007 1.64592 A6 2.24701 0.00001 0.00000 0.00008 0.00008 2.24708 A7 2.04266 0.00003 0.00000 0.00083 0.00083 2.04349 A8 1.49560 0.00001 0.00000 0.00007 0.00007 1.49567 A9 1.97908 -0.00001 0.00000 -0.00043 -0.00043 1.97865 A10 2.01925 0.00000 0.00000 0.00020 0.00020 2.01944 A11 1.90711 -0.00001 0.00000 -0.00036 -0.00036 1.90675 A12 1.99470 -0.00001 0.00000 -0.00021 -0.00021 1.99450 A13 1.49565 0.00001 0.00000 0.00003 0.00003 1.49567 A14 2.04359 0.00001 0.00000 -0.00010 -0.00010 2.04349 A15 1.97847 0.00000 0.00000 0.00018 0.00018 1.97865 A16 2.02003 -0.00003 0.00000 -0.00058 -0.00058 2.01944 A17 1.99409 0.00001 0.00000 0.00040 0.00040 1.99450 A18 1.90668 0.00000 0.00000 0.00007 0.00007 1.90675 D1 0.00138 -0.00001 0.00000 -0.00138 -0.00138 0.00000 D2 3.12973 0.00000 0.00000 -0.00089 -0.00089 3.12884 D3 -3.12825 0.00000 0.00000 -0.00059 -0.00059 -3.12884 D4 0.00010 0.00001 0.00000 -0.00010 -0.00010 0.00000 D5 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00000 D6 -2.03839 0.00001 0.00000 0.00076 0.00076 -2.03763 D7 1.99995 0.00001 0.00000 0.00057 0.00057 2.00052 D8 -3.13122 -0.00001 0.00000 0.00079 0.00079 -3.13043 D9 1.11368 0.00002 0.00000 0.00145 0.00145 1.11513 D10 -1.13117 0.00001 0.00000 0.00126 0.00126 -1.12991 D11 2.03712 -0.00001 0.00000 0.00050 0.00050 2.03763 D12 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00000 D13 -2.00086 -0.00001 0.00000 0.00034 0.00034 -2.00052 D14 -1.11607 0.00000 0.00000 0.00093 0.00093 -1.11513 D15 3.12990 0.00000 0.00000 0.00053 0.00053 3.13043 D16 1.12914 0.00001 0.00000 0.00077 0.00077 1.12991 D17 0.00008 0.00001 0.00000 -0.00008 -0.00008 0.00000 D18 2.06092 0.00002 0.00000 -0.00028 -0.00028 2.06064 D19 -1.98459 0.00001 0.00000 -0.00035 -0.00035 -1.98493 D20 -2.05955 -0.00002 0.00000 -0.00109 -0.00109 -2.06064 D21 0.00129 -0.00001 0.00000 -0.00128 -0.00128 0.00000 D22 2.23896 -0.00002 0.00000 -0.00135 -0.00135 2.23761 D23 1.98548 0.00000 0.00000 -0.00055 -0.00055 1.98493 D24 -2.23687 0.00001 0.00000 -0.00074 -0.00074 -2.23761 D25 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.462100D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3444 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0647 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5231 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0647 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5231 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1031 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.5731 -DE/DX = -0.0001 ! ! R8 R(5,9) 1.7585 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1028 -DE/DX = 0.0 ! ! R10 R(7,10) 1.7589 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 136.9471 -DE/DX = 0.0 ! ! A2 A(2,1,7) 94.3061 -DE/DX = 0.0 ! ! A3 A(3,1,7) 128.7433 -DE/DX = 0.0 ! ! A4 A(1,2,4) 136.9433 -DE/DX = 0.0 ! ! A5 A(1,2,5) 94.3083 -DE/DX = 0.0 ! ! A6 A(4,2,5) 128.7441 -DE/DX = 0.0 ! ! A7 A(2,5,6) 117.0356 -DE/DX = 0.0 ! ! A8 A(2,5,7) 85.6915 -DE/DX = 0.0 ! ! A9 A(2,5,9) 113.393 -DE/DX = 0.0 ! ! A10 A(6,5,7) 115.6943 -DE/DX = 0.0 ! ! A11 A(6,5,9) 109.2695 -DE/DX = 0.0 ! ! A12 A(7,5,9) 114.2881 -DE/DX = 0.0 ! ! A13 A(1,7,5) 85.6942 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.0888 -DE/DX = 0.0 ! ! A15 A(1,7,10) 113.3577 -DE/DX = 0.0 ! ! A16 A(5,7,8) 115.7391 -DE/DX = 0.0 ! ! A17 A(5,7,10) 114.2531 -DE/DX = 0.0 ! ! A18 A(8,7,10) 109.2449 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0792 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.3201 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -179.2353 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0056 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -0.0054 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) -116.791 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) 114.5887 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) -179.4054 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) 63.809 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) -64.8113 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 116.7186 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -0.0054 -DE/DX = 0.0 ! ! D13 D(1,2,5,9) -114.6407 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -63.9459 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 179.3301 -DE/DX = 0.0 ! ! D16 D(4,2,5,9) 64.6949 -DE/DX = 0.0 ! ! D17 D(2,5,7,1) 0.0048 -DE/DX = 0.0 ! ! D18 D(2,5,7,8) 118.082 -DE/DX = 0.0 ! ! D19 D(2,5,7,10) -113.7085 -DE/DX = 0.0 ! ! D20 D(6,5,7,1) -118.0036 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) 0.0736 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 128.2831 -DE/DX = 0.0 ! ! D23 D(9,5,7,1) 113.7597 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -128.163 -DE/DX = 0.0 ! ! D25 D(9,5,7,10) 0.0464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C4H4Cl2|AS6115|26-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.7854495954,0.8569676978,-0.0021653693|C,-2 .0826047342,1.2067316516,0.0462279913|H,0.0928078923,1.1928782528,-0.5 015921806|H,-2.7058775304,1.9468864925,-0.3979904981|C,-2.4630705442,0 .1005386688,1.0216460637|H,-2.8377997992,0.4117444372,2.0113227242|C,- 0.9451951675,-0.3088324355,0.9648984336|H,-0.3967412066,-0.2480294724, 1.9197263208|Cl,-3.5595180554,-1.0899982849,0.3340412808|Cl,-0.6466937 593,-1.8757358079,0.2236162336||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0337089|RMSD=5.007e-010|RMSF=5.317e-005|ZeroPoint=0.0644416|Thermal= 0.0701764|Dipole=0.3157884,1.1079642,0.460725|DipoleDeriv=-0.2817519,- 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EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 19:41:55 2018.