Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7388. 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 23-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\EXT1 -ring-open-min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; ------------------ EXT1-ring-open-min ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.91662 1.6723 0.02771 C -1.37294 2.44076 1.2574 H -1.6766 2.00546 -0.96036 H -0.76011 3.30688 1.11896 C -1.67334 2.01625 2.50885 H -2.18736 1.08914 2.6543 C -2.69639 0.57787 0.20306 H -3.07399 0.04418 -0.64399 Cl -1.2164 2.99325 3.89964 Cl -3.08932 0.03249 1.82964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5486 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,7) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.76 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(2,5,9) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,9) 119.8865 estimate D2E/DX2 ! ! A10 A(1,7,8) 120.2269 estimate D2E/DX2 ! ! A11 A(1,7,10) 119.8865 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.2152 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.7848 estimate D2E/DX2 ! ! D3 D(7,1,2,4) -179.7848 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.2152 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,7,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 7.2004 estimate D2E/DX2 ! ! D10 D(1,2,5,9) -172.7996 estimate D2E/DX2 ! ! D11 D(4,2,5,6) -172.7996 estimate D2E/DX2 ! ! D12 D(4,2,5,9) 7.2004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916623 1.672300 0.027714 2 6 0 -1.372939 2.440758 1.257405 3 1 0 -1.676605 2.005458 -0.960363 4 1 0 -0.760111 3.306883 1.118957 5 6 0 -1.673338 2.016248 2.508852 6 1 0 -2.187360 1.089142 2.654302 7 6 0 -2.696390 0.577867 0.203059 8 1 0 -3.073993 0.044180 -0.643991 9 17 0 -1.216403 2.993248 3.899636 10 17 0 -3.089321 0.032493 1.829643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548631 0.000000 3 H 1.070000 2.280393 0.000000 4 H 2.280393 1.070000 2.618633 0.000000 5 C 2.516651 1.355200 3.469233 2.105120 0.000000 6 H 2.704133 2.107479 3.763816 3.051672 1.070000 7 C 1.355200 2.516651 2.105120 3.469233 2.903834 8 H 2.107479 3.500354 2.428867 4.371186 3.973827 9 Cl 4.150541 2.703911 4.980673 2.835268 1.760000 10 Cl 2.703911 3.012169 3.697633 4.080677 2.530141 6 7 8 9 10 6 H 0.000000 7 C 2.555211 0.000000 8 H 3.571666 1.070000 0.000000 9 Cl 2.473709 4.657157 5.726447 0.000000 10 Cl 1.615581 1.760000 2.473709 4.069246 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 1.261103 1.515031 -0.017991 2 6 0 -0.269241 1.286604 0.046236 3 1 0 1.652817 2.510405 -0.044297 4 1 0 -0.935032 2.124106 0.060829 5 6 0 -0.765187 0.025976 0.083957 6 1 0 -0.104881 -0.809833 0.185541 7 6 0 2.104178 0.454245 -0.040878 8 1 0 3.162161 0.607881 -0.085235 9 17 0 -2.501341 -0.237318 -0.034554 10 17 0 1.456624 -1.181723 0.002508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4935411 1.3060045 1.0128077 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.383139103817 2.862994438734 -0.033998177656 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 -0.508792574566 2.431328381143 0.087372638879 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 3.123371004354 4.743977644873 -0.083708782532 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 -1.766954760582 4.013977915047 0.114950467224 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 -1.445993540346 0.049087176918 0.158655201132 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 -0.198196491423 -1.530363128070 0.350622298573 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 3.976320549042 0.858399167831 -0.077248652303 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 5.975619173178 1.148728057659 -0.161071481596 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 -4.726849601415 -0.448465958258 -0.065297673507 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 2.752621357108 -2.233132599228 0.004740111037 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 135.0203955309 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) = 0.670911037257E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.07152 -1.00062 -0.96418 -0.92601 -0.79057 Alpha occ. eigenvalues -- -0.73621 -0.65130 -0.57010 -0.55528 -0.52966 Alpha occ. eigenvalues -- -0.49534 -0.48718 -0.45227 -0.41255 -0.40122 Alpha occ. eigenvalues -- -0.36997 -0.35271 Alpha virt. eigenvalues -- -0.01704 0.01175 0.03236 0.03828 0.12711 Alpha virt. eigenvalues -- 0.16004 0.17606 0.18641 0.19925 0.20104 Alpha virt. eigenvalues -- 0.22233 3.19215 3.19844 3.19970 3.20886 Alpha virt. eigenvalues -- 3.21195 3.25834 3.25875 3.25954 3.27347 Alpha virt. eigenvalues -- 3.27354 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07152 -1.00062 -0.96418 -0.92601 -0.79057 1 1 C 1S 0.43327 -0.18360 -0.36470 0.17195 -0.26095 2 1PX -0.00292 -0.14552 -0.00762 0.20513 0.22460 3 1PY -0.12924 0.06087 0.00899 -0.03772 -0.22420 4 1PZ 0.00207 0.00521 0.00014 -0.00867 -0.00545 5 2 C 1S 0.39660 0.25472 -0.20660 -0.31532 -0.29504 6 1PX 0.05663 -0.12961 -0.09048 0.07773 -0.11059 7 1PY -0.11032 -0.11415 -0.03203 0.09624 -0.29712 8 1PZ -0.00019 0.00556 0.00349 -0.00731 0.01100 9 3 H 1S 0.14710 -0.08162 -0.16796 0.09846 -0.20040 10 4 H 1S 0.12993 0.11279 -0.08267 -0.13072 -0.23355 11 5 C 1S 0.36637 0.41456 0.02935 -0.24441 0.36100 12 1PX 0.08402 -0.05850 -0.06521 -0.16445 0.04092 13 1PY 0.08710 0.06603 -0.09372 -0.11502 -0.18322 14 1PZ -0.00301 -0.00539 0.00113 -0.00601 0.01246 15 6 H 1S 0.18973 0.13257 0.06810 -0.14204 0.26887 16 7 C 1S 0.40668 -0.34141 -0.10776 0.30167 0.30852 17 1PX -0.12614 0.01512 0.04017 0.03599 0.10338 18 1PY 0.06414 -0.01920 -0.22364 0.10870 -0.03546 19 1PZ 0.00519 -0.00022 0.00107 -0.00332 -0.00150 20 8 H 1S 0.13383 -0.14855 -0.05202 0.16632 0.20647 21 9 Cl 1S 0.15442 0.55812 0.29615 0.70105 -0.19165 22 1PX 0.09615 0.17985 0.04921 -0.01154 0.16593 23 1PY 0.02469 0.04223 -0.00454 -0.01802 -0.01756 24 1PZ 0.00582 0.01261 0.00445 0.00067 0.01308 25 1D 0 -0.01236 -0.01278 0.00007 0.00865 -0.00741 26 1D+1 0.00211 0.00265 0.00046 -0.00147 0.00267 27 1D-1 0.00045 0.00059 -0.00017 -0.00045 -0.00019 28 1D+2 0.01613 0.01701 0.00242 -0.00966 0.01838 29 1D-2 0.01007 0.01026 -0.00433 -0.00855 -0.00506 30 10 Cl 1S 0.36263 -0.35199 0.77682 -0.17318 -0.25029 31 1PX -0.03029 -0.09203 0.00665 0.09350 -0.06103 32 1PY 0.16959 -0.10614 0.03945 0.04178 0.17057 33 1PZ 0.00339 0.00640 0.00255 -0.00814 0.00840 34 1D 0 -0.02191 0.00291 0.00452 -0.00228 -0.01429 35 1D+1 -0.00158 -0.00074 -0.00041 0.00089 -0.00238 36 1D-1 -0.00021 0.00110 0.00020 -0.00114 -0.00010 37 1D+2 -0.01413 0.01891 0.01201 -0.01437 0.00667 38 1D-2 -0.00331 -0.01966 0.00157 0.01866 0.00656 6 7 8 9 10 O O O O O Eigenvalues -- -0.73621 -0.65130 -0.57010 -0.55528 -0.52966 1 1 C 1S -0.28915 0.04584 -0.06212 0.07824 -0.10178 2 1PX -0.04157 0.27865 -0.26229 -0.09351 0.13862 3 1PY -0.11990 0.38076 0.29849 0.06729 -0.33811 4 1PZ 0.00014 -0.01742 0.02389 -0.00821 0.01591 5 2 C 1S 0.28072 -0.06011 0.08710 -0.06865 0.06854 6 1PX -0.25976 -0.27723 0.16455 0.02469 -0.23682 7 1PY 0.06212 0.08138 0.27960 0.29637 0.44758 8 1PZ 0.00347 0.00435 0.01625 -0.02660 0.02330 9 3 H 1S -0.21373 0.31696 0.10422 0.06926 -0.26298 10 4 H 1S 0.25570 0.11755 0.13300 0.11867 0.39983 11 5 C 1S -0.10226 0.16889 -0.02062 0.04961 -0.12678 12 1PX -0.10991 -0.26645 0.23786 -0.38573 -0.05092 13 1PY 0.35394 -0.01590 -0.33679 -0.25043 -0.22367 14 1PZ -0.01934 -0.00460 0.05020 -0.02315 0.03962 15 6 H 1S -0.30658 -0.01615 0.28945 -0.01465 0.14871 16 7 C 1S 0.27688 -0.03468 0.05122 0.01295 0.08792 17 1PX 0.23374 0.36531 0.39991 -0.27607 -0.11607 18 1PY -0.22222 0.20644 -0.27318 -0.30201 0.29072 19 1PZ -0.01042 -0.01803 0.00396 0.00489 0.02320 20 8 H 1S 0.25816 0.22262 0.29435 -0.20605 -0.01415 21 9 Cl 1S 0.00700 -0.14515 0.05863 -0.12677 0.00047 22 1PX -0.02660 0.30385 -0.17901 0.48500 -0.00106 23 1PY 0.09632 0.07127 -0.18229 0.00024 -0.05552 24 1PZ -0.00473 0.02431 0.00218 0.03442 0.02298 25 1D 0 0.00016 -0.00681 0.00053 -0.00450 -0.00134 26 1D+1 -0.00111 0.00191 0.00093 0.00121 0.00109 27 1D-1 0.00091 0.00048 -0.00062 -0.00012 -0.00001 28 1D+2 -0.00911 0.00845 -0.00017 0.00801 -0.00375 29 1D-2 0.01539 0.00558 -0.01049 -0.00121 -0.00277 30 10 Cl 1S -0.07311 0.13008 -0.08284 -0.09166 0.02214 31 1PX 0.33407 0.02558 -0.09621 0.19076 -0.38044 32 1PY 0.14404 -0.33069 0.16942 0.38085 -0.12047 33 1PZ -0.02783 0.00099 0.03735 -0.02343 0.05438 34 1D 0 -0.00135 0.00396 -0.00835 -0.00171 -0.00021 35 1D+1 0.00157 -0.00010 -0.00282 0.00054 -0.00091 36 1D-1 -0.00142 -0.00023 0.00071 -0.00069 0.00089 37 1D+2 -0.01318 0.01303 0.01601 -0.00579 0.00121 38 1D-2 0.02095 0.00559 0.00845 0.00397 -0.00067 11 12 13 14 15 O O O O O Eigenvalues -- -0.49534 -0.48718 -0.45227 -0.41255 -0.40122 1 1 C 1S -0.00395 0.05906 0.00822 0.01024 -0.00035 2 1PX 0.13857 -0.38200 -0.01592 -0.15242 -0.00501 3 1PY 0.08795 -0.25997 -0.01461 0.01727 -0.00618 4 1PZ 0.39390 0.14794 -0.05312 -0.02207 -0.46589 5 2 C 1S -0.02944 0.06809 0.00104 -0.04541 0.00508 6 1PX -0.11482 0.41998 0.02468 0.14722 -0.02274 7 1PY -0.02756 0.01783 0.00226 0.03635 -0.01451 8 1PZ 0.32918 0.06254 0.30774 -0.02767 -0.29541 9 3 H 1S 0.09299 -0.26833 -0.01016 -0.02454 0.00327 10 4 H 1S 0.02119 -0.14581 -0.00841 -0.06768 0.00225 11 5 C 1S 0.00085 0.01563 0.01452 -0.07381 0.00217 12 1PX 0.02604 -0.19291 -0.01857 -0.11721 0.01205 13 1PY 0.07090 -0.10416 0.00206 0.04028 0.00310 14 1PZ 0.30306 0.05285 0.43305 -0.00450 -0.06795 15 6 H 1S 0.00494 -0.07336 -0.00099 0.02166 0.00233 16 7 C 1S -0.00949 0.01118 -0.00055 0.00941 -0.00168 17 1PX -0.06556 0.20080 -0.01248 0.09416 -0.02016 18 1PY -0.04926 0.13873 0.00168 -0.02568 -0.00186 19 1PZ 0.46176 0.14498 -0.22806 -0.02246 -0.29597 20 8 H 1S -0.07517 0.16759 -0.00306 0.09526 -0.00905 21 9 Cl 1S 0.01229 -0.04987 -0.00114 -0.01487 0.00134 22 1PX -0.09400 0.30658 -0.04059 0.00563 -0.04422 23 1PY 0.04928 -0.09167 -0.01088 0.86505 -0.06225 24 1PZ 0.22227 0.07667 0.66452 0.06605 0.46468 25 1D 0 0.00125 0.00014 0.00130 0.00101 -0.00026 26 1D+1 0.00884 0.00236 0.01111 -0.00014 -0.00233 27 1D-1 0.00213 0.00024 0.00258 -0.00004 -0.00125 28 1D+2 -0.00209 0.00457 -0.00028 -0.00020 -0.00003 29 1D-2 0.00155 -0.00284 -0.00024 -0.00175 0.00057 30 10 Cl 1S -0.01885 0.05597 0.00338 -0.00444 -0.00135 31 1PX 0.04498 0.16489 0.02466 -0.36686 0.06767 32 1PY 0.11897 -0.38081 -0.02974 0.11909 -0.00727 33 1PZ 0.53359 0.17656 -0.46460 0.05142 0.61275 34 1D 0 0.00056 -0.00059 0.00034 0.00074 0.00045 35 1D+1 0.00036 0.00095 -0.00566 -0.00043 -0.00228 36 1D-1 0.01413 0.00426 -0.00266 -0.00075 -0.00991 37 1D+2 -0.00159 0.00027 -0.00054 0.00009 -0.00008 38 1D-2 0.00066 -0.00002 -0.00028 0.00400 -0.00082 16 17 18 19 20 O O V V V Eigenvalues -- -0.36997 -0.35271 -0.01704 0.01175 0.03236 1 1 C 1S 0.02416 -0.00211 0.00851 -0.01323 -0.09529 2 1PX 0.06475 0.04088 -0.03881 0.05987 0.15835 3 1PY -0.07359 -0.00792 -0.00661 -0.01254 0.01186 4 1PZ -0.07596 0.27399 -0.52401 -0.02142 -0.25490 5 2 C 1S -0.04463 -0.00641 -0.00459 0.04333 0.06356 6 1PX -0.02957 -0.03272 -0.01389 0.08448 0.08574 7 1PY 0.14110 0.02482 -0.00666 0.02359 -0.00284 8 1PZ 0.07809 -0.47361 -0.32672 0.00253 0.26621 9 3 H 1S -0.02919 -0.00169 -0.00104 -0.12098 0.03636 10 4 H 1S 0.10596 0.03499 -0.01121 0.00851 0.04600 11 5 C 1S 0.16662 0.04461 0.00759 0.01809 -0.29643 12 1PX 0.19184 0.07883 -0.04842 0.07415 0.56820 13 1PY -0.31181 -0.09956 0.02844 -0.04982 0.05292 14 1PZ 0.10991 -0.42878 0.49905 0.00542 -0.20041 15 6 H 1S 0.18326 0.04212 0.00397 -0.03935 0.04243 16 7 C 1S 0.00235 0.00011 0.00517 -0.34805 0.02421 17 1PX -0.09713 -0.00368 0.02077 0.23046 -0.00389 18 1PY 0.00972 0.00645 -0.00241 0.60671 -0.05416 19 1PZ -0.09067 0.40516 0.57602 0.00082 0.17910 20 8 H 1S -0.09654 -0.02234 0.00222 0.04756 -0.03493 21 9 Cl 1S 0.00959 0.00219 -0.00153 0.00455 0.06094 22 1PX -0.22384 -0.10826 -0.01029 0.04312 0.54371 23 1PY 0.40369 0.07759 -0.01123 0.01856 0.09336 24 1PZ -0.16929 0.47623 -0.11477 0.00307 0.08453 25 1D 0 -0.00207 -0.00215 0.00089 0.00090 0.01106 26 1D+1 0.00341 -0.01153 0.01047 -0.00010 -0.00730 27 1D-1 0.00009 -0.00289 0.00084 -0.00007 -0.00056 28 1D+2 0.00466 0.00218 -0.00035 -0.00055 -0.01928 29 1D-2 -0.00628 -0.00141 0.00088 -0.00088 -0.00705 30 10 Cl 1S -0.01264 -0.00319 -0.00024 0.07538 -0.01181 31 1PX 0.63009 0.12864 -0.01729 0.23193 0.02925 32 1PY -0.26240 -0.06005 -0.00607 0.59496 -0.07135 33 1PZ 0.02287 -0.25000 -0.13462 -0.01744 -0.02847 34 1D 0 -0.00469 -0.00217 -0.00035 0.01401 -0.00231 35 1D+1 -0.00275 0.00705 0.00272 0.00078 0.00236 36 1D-1 -0.00147 0.00758 0.01134 0.00161 0.00288 37 1D+2 0.00467 0.00180 -0.00056 0.01777 -0.00033 38 1D-2 -0.00755 -0.00185 0.00135 -0.01838 -0.00108 21 22 23 24 25 V V V V V Eigenvalues -- 0.03828 0.12711 0.16004 0.17606 0.18641 1 1 C 1S 0.04373 -0.28877 -0.34793 0.34149 -0.08107 2 1PX -0.09746 0.57108 -0.23950 0.11373 0.14124 3 1PY -0.00984 0.03083 0.50900 0.03310 -0.11554 4 1PZ -0.42374 -0.02265 0.00520 -0.00590 -0.00442 5 2 C 1S -0.03174 0.32905 -0.01656 -0.29087 -0.10022 6 1PX -0.02120 0.58055 0.05972 0.02780 0.16925 7 1PY 0.01329 0.11805 0.22685 0.45237 0.20734 8 1PZ 0.54242 -0.02501 -0.00597 -0.00358 -0.00904 9 3 H 1S -0.01454 0.02306 -0.11564 -0.35225 0.10651 10 4 H 1S -0.01441 -0.03308 -0.17462 -0.10997 0.02103 11 5 C 1S 0.16511 0.11177 0.12962 0.23316 0.16496 12 1PX -0.27177 -0.17542 0.07340 0.11633 0.05091 13 1PY -0.06596 -0.00828 0.15099 0.48831 0.17416 14 1PZ -0.46804 0.00688 -0.00496 -0.02654 -0.00312 15 6 H 1S -0.03833 -0.04808 -0.00688 0.15251 -0.03833 16 7 C 1S -0.00356 0.06896 0.38574 -0.03550 -0.37325 17 1PX 0.01153 0.09726 -0.35963 0.23942 -0.43632 18 1PY 0.01966 -0.08290 0.37133 -0.14303 -0.10944 19 1PZ 0.29523 -0.00452 0.00956 -0.00768 0.01879 20 8 H 1S 0.01577 -0.21229 -0.00519 -0.17797 0.67976 21 9 Cl 1S -0.03336 -0.01676 0.00053 0.00065 -0.00264 22 1PX -0.29855 -0.11127 0.00632 0.01200 -0.01126 23 1PY -0.04049 -0.00500 -0.00901 -0.04100 -0.01534 24 1PZ 0.06483 -0.01087 0.00145 0.00422 -0.00030 25 1D 0 -0.00733 -0.00296 -0.00018 -0.00074 -0.00090 26 1D+1 -0.00712 0.00116 0.00001 -0.00021 0.00020 27 1D-1 0.00021 0.00007 0.00011 0.00040 0.00022 28 1D+2 0.01162 0.00741 0.00184 0.00139 0.00232 29 1D-2 0.00281 0.00069 0.00155 0.00543 0.00228 30 10 Cl 1S 0.00476 -0.00296 -0.00354 -0.00750 0.00116 31 1PX -0.02178 -0.04669 0.02675 0.00784 0.01151 32 1PY 0.02149 -0.02394 -0.03403 0.00020 -0.01712 33 1PZ -0.03705 0.00361 -0.00019 -0.00380 0.00072 34 1D 0 0.00009 -0.00019 -0.00197 -0.00160 0.00178 35 1D+1 0.00552 0.00016 0.00019 -0.00089 0.00030 36 1D-1 0.00421 -0.00021 -0.00017 0.00010 0.00026 37 1D+2 0.00012 -0.00082 -0.00721 0.00483 0.00136 38 1D-2 0.00081 0.00272 0.00035 0.00088 -0.00622 26 27 28 29 30 V V V V V Eigenvalues -- 0.19925 0.20104 0.22233 3.19215 3.19844 1 1 C 1S -0.28630 0.10466 -0.07473 0.00722 0.00955 2 1PX -0.19184 0.14319 -0.04725 -0.00340 0.00324 3 1PY -0.42083 0.14351 0.08056 -0.00523 -0.00514 4 1PZ 0.01131 -0.00945 -0.00074 0.00061 0.00016 5 2 C 1S -0.01037 0.36389 -0.31092 0.00787 -0.00182 6 1PX -0.05578 -0.17733 0.30219 0.00289 0.00092 7 1PY 0.26426 -0.01899 -0.30363 -0.00411 0.00277 8 1PZ 0.00265 0.01385 -0.00141 0.00003 -0.00024 9 3 H 1S 0.60307 -0.22638 -0.00251 0.00091 0.00211 10 4 H 1S -0.23894 -0.38563 0.57423 0.00165 0.00030 11 5 C 1S -0.02833 -0.38719 -0.17283 0.00469 -0.01746 12 1PX -0.05574 -0.26398 -0.20061 0.00432 -0.00402 13 1PY 0.25924 0.04615 0.29012 0.00683 0.00700 14 1PZ -0.02428 -0.03037 -0.02772 -0.00032 -0.00048 15 6 H 1S 0.28686 0.54346 0.44389 -0.01015 -0.02502 16 7 C 1S 0.03635 -0.10114 0.04417 -0.00926 0.04228 17 1PX 0.12388 -0.10872 -0.03524 -0.01822 -0.00863 18 1PY 0.10428 -0.03164 0.08187 0.01146 -0.01575 19 1PZ -0.00522 0.00663 0.00197 0.00306 0.00362 20 8 H 1S -0.14509 0.15771 -0.01200 -0.00982 0.00678 21 9 Cl 1S -0.00028 0.00094 -0.00407 -0.00017 -0.00010 22 1PX -0.00009 0.00012 -0.01769 -0.00055 -0.00209 23 1PY -0.01900 0.00159 -0.03085 0.00094 0.00038 24 1PZ 0.00179 0.00093 -0.00040 -0.00004 -0.00013 25 1D 0 0.00021 0.00145 0.00010 -0.02427 -0.04828 26 1D+1 -0.00025 -0.00054 -0.00024 0.00655 0.01959 27 1D-1 0.00004 -0.00038 0.00012 -0.00687 -0.00687 28 1D+2 -0.00031 -0.00361 -0.00427 -0.00788 0.10943 29 1D-2 0.00198 -0.00148 0.00173 -0.11961 -0.04344 30 10 Cl 1S -0.00536 -0.02332 -0.01735 0.00037 -0.00179 31 1PX 0.07959 0.12805 0.10803 0.00129 0.00024 32 1PY 0.02568 -0.01100 -0.00930 0.00056 -0.00043 33 1PZ -0.01004 -0.01763 -0.01421 -0.00005 -0.00018 34 1D 0 -0.00109 -0.00356 -0.00313 -0.22161 0.17794 35 1D+1 -0.00142 -0.00279 -0.00224 -0.09244 -0.17513 36 1D-1 0.00039 0.00057 0.00048 -0.12107 -0.03942 37 1D+2 0.00618 0.00994 0.00656 0.58463 0.76500 38 1D-2 -0.00254 -0.00144 -0.00203 0.75486 -0.57527 31 32 33 34 35 V V V V V Eigenvalues -- 3.19970 3.20886 3.21195 3.25834 3.25875 1 1 C 1S 0.00194 0.00081 0.00788 -0.00057 -0.00024 2 1PX 0.00017 -0.00066 -0.00127 0.00060 0.00077 3 1PY -0.00116 -0.00064 -0.00496 0.00003 -0.00030 4 1PZ -0.00279 -0.00379 0.00052 -0.00001 -0.00002 5 2 C 1S 0.00019 0.00144 0.00720 -0.00833 -0.00990 6 1PX 0.00019 0.00037 0.00274 0.00465 0.00689 7 1PY 0.00030 -0.00108 -0.00463 0.00302 0.00200 8 1PZ -0.00050 -0.00367 0.00048 -0.00264 0.00244 9 3 H 1S 0.00039 0.00009 0.00125 -0.00011 -0.00008 10 4 H 1S 0.00025 0.00007 0.00071 -0.00278 -0.00590 11 5 C 1S -0.00335 0.00396 0.01641 -0.02705 -0.01280 12 1PX -0.00073 0.00116 0.00490 0.01496 0.00717 13 1PY 0.00241 -0.00119 -0.00332 -0.00568 -0.01442 14 1PZ 0.00395 -0.01089 0.00112 -0.01505 0.01415 15 6 H 1S -0.00378 0.00013 0.01819 -0.00167 0.00175 16 7 C 1S 0.00556 -0.00071 0.01510 -0.00138 -0.00022 17 1PX -0.00382 -0.00145 -0.00651 -0.00070 -0.00159 18 1PY -0.00158 0.00060 -0.00446 0.00090 0.00068 19 1PZ -0.02148 -0.00967 0.00063 -0.00032 0.00016 20 8 H 1S 0.00005 -0.00032 0.00302 -0.00064 -0.00081 21 9 Cl 1S -0.00007 0.00003 0.00003 0.00137 0.00063 22 1PX -0.00062 0.00053 0.00160 -0.00019 -0.00016 23 1PY 0.00025 -0.00008 -0.00019 0.00005 0.00021 24 1PZ 0.00040 -0.00060 0.00018 -0.00014 0.00010 25 1D 0 -0.02167 0.02519 0.06484 -0.20137 -0.24159 26 1D+1 -0.06446 0.13083 -0.03525 0.73702 -0.57281 27 1D-1 0.02676 -0.01075 0.00703 0.17354 -0.03386 28 1D+2 0.02675 -0.03618 -0.09110 0.37322 0.04058 29 1D-2 -0.03261 0.00906 0.02064 0.47779 0.77096 30 10 Cl 1S -0.00024 0.00003 -0.00089 -0.00007 0.00007 31 1PX 0.00010 0.00003 -0.00008 0.00057 -0.00041 32 1PY -0.00017 -0.00011 -0.00013 -0.00059 -0.00043 33 1PZ 0.00095 -0.00075 -0.00016 -0.00042 0.00033 34 1D 0 -0.10128 0.15159 0.93452 0.02303 -0.01789 35 1D+1 0.67634 -0.66650 0.19329 0.10069 -0.08020 36 1D-1 0.69392 0.70393 -0.06056 -0.03506 0.03061 37 1D+2 0.20759 -0.05697 0.04003 0.01310 0.06748 38 1D-2 -0.00115 0.12046 0.26212 0.07179 0.05729 36 37 38 V V V Eigenvalues -- 3.25954 3.27347 3.27354 1 1 C 1S -0.00133 -0.00009 0.00031 2 1PX 0.00003 -0.00005 -0.00026 3 1PY 0.00089 0.00009 -0.00011 4 1PZ -0.00003 -0.00010 0.00000 5 2 C 1S -0.00130 0.00044 0.00260 6 1PX -0.00211 -0.00030 -0.00248 7 1PY 0.00309 -0.00005 0.00053 8 1PZ 0.00114 -0.00235 -0.00002 9 3 H 1S -0.00024 -0.00001 0.00005 10 4 H 1S 0.00404 0.00006 0.00452 11 5 C 1S -0.02989 -0.00028 0.00024 12 1PX 0.01256 -0.00003 -0.00024 13 1PY 0.01320 0.00078 -0.00032 14 1PZ 0.00870 0.00038 0.00073 15 6 H 1S -0.00574 -0.00016 0.00132 16 7 C 1S -0.00392 -0.00024 -0.00067 17 1PX 0.00175 0.00028 -0.00069 18 1PY 0.00125 0.00003 0.00056 19 1PZ 0.00005 0.00054 0.00001 20 8 H 1S -0.00018 0.00005 -0.00049 21 9 Cl 1S 0.00159 0.00002 0.00003 22 1PX 0.00042 0.00006 -0.00017 23 1PY -0.00017 -0.00012 0.00012 24 1PZ 0.00012 -0.00008 -0.00011 25 1D 0 -0.37908 -0.07541 0.86183 26 1D+1 -0.25039 -0.17107 -0.11487 27 1D-1 -0.12026 0.97430 0.06331 28 1D+2 0.78862 0.00251 0.46141 29 1D-2 -0.34878 -0.11189 0.15660 30 10 Cl 1S -0.00033 -0.00003 0.00010 31 1PX 0.00265 0.00026 -0.00041 32 1PY -0.00064 0.00002 -0.00017 33 1PZ 0.00014 0.00027 0.00008 34 1D 0 0.09918 0.00681 -0.02931 35 1D+1 -0.04333 -0.05439 -0.01327 36 1D-1 0.01859 -0.00267 0.00415 37 1D+2 -0.13113 -0.01498 0.02651 38 1D-2 0.07015 -0.00327 0.02877 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12482 2 1PX 0.00246 0.96879 3 1PY 0.07484 0.03406 1.04164 4 1PZ -0.00098 -0.00205 -0.00194 0.95917 5 2 C 1S 0.24825 -0.45861 -0.07138 0.01996 1.12074 6 1PX 0.45620 -0.67314 -0.10449 0.04066 -0.03372 7 1PY 0.05974 -0.10942 0.05731 0.00723 0.06438 8 1PZ -0.01029 0.02174 0.00435 0.25209 -0.00116 9 3 H 1S 0.58797 0.26434 0.73305 -0.01895 -0.02198 10 4 H 1S -0.02197 0.02701 0.00771 -0.00198 0.58119 11 5 C 1S -0.00944 0.04321 0.00989 -0.00148 0.31867 12 1PX 0.00677 -0.01558 -0.01624 0.00087 0.16588 13 1PY -0.00895 0.01376 0.00957 -0.00046 0.47491 14 1PZ 0.00086 0.00376 0.00067 0.02432 -0.01645 15 6 H 1S -0.01543 0.00839 0.00207 -0.00461 -0.00568 16 7 C 1S 0.31526 0.30001 -0.43713 -0.00743 0.00070 17 1PX -0.33537 -0.16181 0.39059 0.04164 0.01746 18 1PY 0.37329 0.34113 -0.28830 -0.00060 -0.00681 19 1PZ 0.00675 0.04790 -0.00200 0.94504 0.00007 20 8 H 1S -0.01919 -0.00502 0.02414 0.00051 0.04845 21 9 Cl 1S 0.00354 -0.00724 -0.00202 0.00062 -0.00256 22 1PX 0.05847 -0.10750 -0.01807 0.01014 -0.02485 23 1PY 0.02253 -0.03616 -0.00551 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0.00102 0.20957 -0.00507 25 1D 0 -0.03268 0.00199 0.00165 0.00345 -0.01526 26 1D+1 0.00762 -0.00209 -0.00163 0.02637 0.00484 27 1D-1 0.00075 -0.00102 0.00225 0.00611 -0.00084 28 1D+2 0.05243 -0.00297 -0.01345 -0.00197 0.02864 29 1D-2 0.01387 -0.00770 0.03224 -0.00187 -0.01288 30 10 Cl 1S -0.03102 -0.01396 0.03238 -0.00388 0.05312 31 1PX 0.15365 0.01528 -0.11826 0.02509 -0.27207 32 1PY -0.06148 -0.00441 0.07874 -0.00891 0.05589 33 1PZ -0.02032 -0.01225 0.02270 0.08581 0.03837 34 1D 0 -0.02261 -0.01154 0.01060 0.00036 -0.01989 35 1D+1 -0.00427 -0.00261 0.00361 -0.01142 -0.00583 36 1D-1 0.00149 0.00115 -0.00077 0.00147 0.00162 37 1D+2 0.02512 0.00892 -0.02308 0.00070 0.02823 38 1D-2 -0.02848 -0.01471 0.00260 0.00009 -0.01922 16 17 18 19 20 16 7 C 1S 1.13690 17 1PX 0.08856 1.06187 18 1PY 0.03872 -0.05109 0.86480 19 1PZ -0.00372 0.00097 0.00483 1.09558 20 8 H 1S 0.60563 0.76251 0.04710 -0.03308 0.82241 21 9 Cl 1S 0.00056 0.00021 -0.00040 -0.00043 0.00112 22 1PX 0.00630 0.00104 -0.00103 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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 0.00077 27 1D-1 0.00000 0.00005 28 1D+2 0.00000 0.00000 0.00254 29 1D-2 0.00000 0.00000 0.00000 0.00153 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.98640 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 1.81416 32 1PY 0.00000 1.27508 33 1PZ 0.00000 0.00000 1.95750 34 1D 0 0.00000 0.00000 0.00000 0.00167 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00023 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 0.00078 37 1D+2 0.00000 0.00323 38 1D-2 0.00000 0.00000 0.00285 Gross orbital populations: 1 1 1 C 1S 1.12482 2 1PX 0.96879 3 1PY 1.04164 4 1PZ 0.95917 5 2 C 1S 1.12074 6 1PX 0.97775 7 1PY 1.04746 8 1PZ 1.05434 9 3 H 1S 0.83909 10 4 H 1S 0.83546 11 5 C 1S 1.18123 12 1PX 0.85926 13 1PY 1.08776 14 1PZ 0.97597 15 6 H 1S 0.78458 16 7 C 1S 1.13690 17 1PX 1.06187 18 1PY 0.86480 19 1PZ 1.09558 20 8 H 1S 0.82241 21 9 Cl 1S 1.98968 22 1PX 1.20054 23 1PY 1.97167 24 1PZ 1.95066 25 1D 0 0.00106 26 1D+1 0.00077 27 1D-1 0.00005 28 1D+2 0.00254 29 1D-2 0.00153 30 10 Cl 1S 1.98640 31 1PX 1.81416 32 1PY 1.27508 33 1PZ 1.95750 34 1D 0 0.00167 35 1D+1 0.00023 36 1D-1 0.00078 37 1D+2 0.00323 38 1D-2 0.00285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200287 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839090 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.835458 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.104216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784575 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 4.159142 0.000000 0.000000 0.000000 8 H 0.000000 0.822410 0.000000 0.000000 9 Cl 0.000000 0.000000 7.118493 0.000000 10 Cl 0.000000 0.000000 0.000000 7.041906 Mulliken charges: 1 1 C -0.094422 2 C -0.200287 3 H 0.160910 4 H 0.164542 5 C -0.104216 6 H 0.215425 7 C -0.159142 8 H 0.177590 9 Cl -0.118493 10 Cl -0.041906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066488 2 C -0.035745 5 C 0.111209 7 C 0.018448 9 Cl -0.118493 10 Cl -0.041906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5063 Y= 1.6594 Z= 0.1023 Tot= 3.0076 N-N= 1.350203955309D+02 E-N=-2.314765016353D+02 KE=-1.689672487489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071516 -0.951849 2 O -1.000619 -0.759596 3 O -0.964183 -0.639450 4 O -0.926007 -0.680593 5 O -0.790567 -0.721125 6 O -0.736210 -0.677052 7 O -0.651304 -0.548923 8 O -0.570102 -0.486139 9 O -0.555282 -0.417254 10 O -0.529656 -0.460863 11 O -0.495345 -0.387000 12 O -0.487178 -0.389340 13 O -0.452265 -0.311820 14 O -0.412548 -0.237752 15 O -0.401222 -0.272935 16 O -0.369972 -0.225856 17 O -0.352714 -0.280816 18 V -0.017036 -0.253444 19 V 0.011752 -0.153765 20 V 0.032357 -0.170778 21 V 0.038280 -0.210107 22 V 0.127106 -0.181656 23 V 0.160044 -0.154612 24 V 0.176055 -0.177955 25 V 0.186413 -0.207011 26 V 0.199246 -0.204195 27 V 0.201044 -0.228996 28 V 0.222329 -0.202611 29 V 3.192154 3.207951 30 V 3.198437 3.212605 31 V 3.199699 3.209969 32 V 3.208862 3.207879 33 V 3.211945 3.211489 34 V 3.258342 3.219485 35 V 3.258751 3.218634 36 V 3.259536 3.221912 37 V 3.273475 3.218519 38 V 3.273536 3.218587 Total kinetic energy from orbitals=-1.689672487489D+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 0.004618018 0.002198771 0.061609880 2 6 -0.021860329 -0.030354573 -0.015721481 3 1 0.005173992 0.007490887 -0.003488623 4 1 0.001151533 0.006214943 -0.009701899 5 6 0.036225480 0.057150476 -0.013105035 6 1 0.007158234 0.004494180 0.036338251 7 6 0.016177048 0.022778989 0.006707359 8 1 -0.008371530 -0.011192930 0.002704051 9 17 -0.003541127 -0.012131435 -0.015018863 10 17 -0.036731318 -0.046649308 -0.050323639 ------------------------------------------------------------------- Cartesian Forces: Max 0.061609880 RMS 0.025371216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231027859 RMS 0.070108488 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01456 0.01456 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.27768 0.29539 0.29539 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-3.07121270D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.24742612 RMS(Int)= 0.01968623 Iteration 2 RMS(Cart)= 0.04894496 RMS(Int)= 0.00071964 Iteration 3 RMS(Cart)= 0.00112221 RMS(Int)= 0.00000434 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92649 0.00564 0.00000 0.00380 0.00380 2.93029 R2 2.02201 0.00671 0.00000 0.00389 0.00389 2.02590 R3 2.56096 0.03967 0.00000 0.01844 0.01844 2.57940 R4 2.02201 0.00695 0.00000 0.00402 0.00402 2.02603 R5 2.56096 -0.01676 0.00000 -0.00779 -0.00779 2.55317 R6 2.02201 -0.00239 0.00000 -0.00139 -0.00139 2.02062 R7 3.32592 -0.01952 0.00000 -0.01275 -0.01275 3.31317 R8 2.02201 0.00640 0.00000 0.00370 0.00370 2.02571 R9 3.32592 -0.02385 0.00000 -0.01558 -0.01558 3.31034 A1 2.09440 -0.12266 0.00000 -0.09224 -0.09224 2.00215 A2 2.09440 0.23103 0.00000 0.17245 0.17245 2.26684 A3 2.09440 -0.10837 0.00000 -0.08021 -0.08021 2.01419 A4 2.09440 -0.08907 0.00000 -0.06735 -0.06735 2.02705 A5 2.09440 0.16019 0.00000 0.11957 0.11957 2.21397 A6 2.09440 -0.07112 0.00000 -0.05223 -0.05223 2.04217 A7 2.09836 0.04899 0.00000 0.04013 0.04012 2.13848 A8 2.09241 -0.02365 0.00000 -0.01765 -0.01766 2.07475 A9 2.09241 -0.02535 0.00000 -0.02248 -0.02250 2.06992 A10 2.09836 -0.06493 0.00000 -0.04723 -0.04724 2.05112 A11 2.09241 0.15557 0.00000 0.11612 0.11612 2.20853 A12 2.09241 -0.09064 0.00000 -0.06889 -0.06889 2.02352 D1 0.00376 0.00267 0.00000 0.00346 0.00346 0.00722 D2 -3.13784 0.00314 0.00000 0.00403 0.00403 -3.13381 D3 -3.13784 0.00471 0.00000 0.00595 0.00595 -3.13189 D4 0.00376 0.00518 0.00000 0.00652 0.00652 0.01027 D5 -3.14159 -0.00130 0.00000 -0.00158 -0.00158 3.14001 D6 0.00000 0.00328 0.00000 0.00382 0.00381 0.00381 D7 0.00000 0.00074 0.00000 0.00092 0.00092 0.00092 D8 3.14159 0.00532 0.00000 0.00631 0.00631 -3.13528 D9 0.12567 0.00490 0.00000 0.00576 0.00576 0.13143 D10 -3.01592 -0.00308 0.00000 -0.00364 -0.00365 -3.01957 D11 -3.01592 0.00536 0.00000 0.00633 0.00633 -3.00959 D12 0.12567 -0.00262 0.00000 -0.00308 -0.00308 0.12260 Item Value Threshold Converged? Maximum Force 0.231028 0.000450 NO RMS Force 0.070108 0.000300 NO Maximum Displacement 0.755912 0.001800 NO RMS Displacement 0.289772 0.001200 NO Predicted change in Energy=-1.109283D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960740 1.614395 0.123650 2 6 0 -1.401001 2.408787 1.332003 3 1 0 -1.685114 2.004907 -0.835954 4 1 0 -0.803875 3.267650 1.096941 5 6 0 -1.587222 2.130618 2.640956 6 1 0 -2.065007 1.234627 2.975998 7 6 0 -2.749266 0.500536 0.098073 8 1 0 -3.024941 0.110757 -0.861705 9 17 0 -1.012452 3.273817 3.839552 10 17 0 -3.373465 -0.367518 1.485700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550640 0.000000 3 H 1.072058 2.223483 0.000000 4 H 2.240287 1.072129 2.471272 0.000000 5 C 2.596696 1.351078 3.480558 2.071341 0.000000 6 H 2.879407 2.126563 3.907509 3.042119 1.069267 7 C 1.364958 2.642314 2.065904 3.526926 3.236320 8 H 2.089109 3.567980 2.320260 4.328441 4.291330 9 Cl 4.178620 2.680867 4.891111 2.750538 1.753254 10 Cl 2.789078 3.409121 3.724112 4.468599 3.281153 6 7 8 9 10 6 H 0.000000 7 C 3.047877 0.000000 8 H 4.112484 1.071960 0.000000 9 Cl 2.451916 4.970541 6.013060 0.000000 10 Cl 2.549494 1.751757 2.420853 4.937036 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 0.957621 1.506747 -0.010028 2 6 0 -0.539418 1.106205 0.044055 3 1 0 1.138275 2.563123 -0.037261 4 1 0 -1.244793 1.913610 0.042122 5 6 0 -1.041601 -0.147098 0.093606 6 1 0 -0.422566 -1.009979 0.218359 7 6 0 2.073613 0.721098 -0.030678 8 1 0 3.025106 1.213180 -0.070863 9 17 0 -2.775656 -0.370153 -0.037541 10 17 0 2.116990 -1.029943 -0.005641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9063825 0.9760853 0.8147675 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 130.9611583036 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998077 -0.003768 0.000410 -0.061873 Ang= -7.11 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) = 0.325630735419E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0019 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 -0.003453908 -0.009099913 0.057895261 2 6 -0.023130256 -0.032681831 -0.016520192 3 1 0.006174135 0.008715524 -0.005986152 4 1 0.002149850 0.007973104 -0.011892519 5 6 0.004714477 0.008689503 -0.024715029 6 1 -0.003636158 -0.001763557 0.013069185 7 6 0.020826176 0.030102682 0.019309201 8 1 -0.007509994 -0.010325482 -0.003256438 9 17 -0.005076489 -0.013949409 -0.009535125 10 17 0.008942167 0.012339379 -0.018368193 ------------------------------------------------------------------- Cartesian Forces: Max 0.057895261 RMS 0.017649478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063919399 RMS 0.015736484 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-1.11D-01 R= 3.11D-01 Trust test= 3.11D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01463 0.01465 0.02681 0.02681 Eigenvalues --- 0.02682 0.02685 0.15933 0.16000 0.16000 Eigenvalues --- 0.16037 0.21994 0.22000 0.22000 0.26908 Eigenvalues --- 0.29393 0.29539 0.37152 0.37225 0.37230 Eigenvalues --- 0.37230 0.52356 0.53827 1.47503 RFO step: Lambda=-1.82977089D-02 EMin= 2.30200594D-03 Quartic linear search produced a step of -0.15538. Iteration 1 RMS(Cart)= 0.07682136 RMS(Int)= 0.00107843 Iteration 2 RMS(Cart)= 0.00118903 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93029 -0.06392 -0.00059 -0.18059 -0.18118 2.74910 R2 2.02590 0.01012 -0.00060 0.02335 0.02275 2.04864 R3 2.57940 -0.03902 -0.00287 -0.05074 -0.05361 2.52579 R4 2.02603 0.01019 -0.00063 0.02356 0.02293 2.04896 R5 2.55317 -0.01852 0.00121 -0.03144 -0.03023 2.52294 R6 2.02062 0.00720 0.00022 0.01497 0.01519 2.03581 R7 3.31317 -0.01728 0.00198 -0.05088 -0.04890 3.26427 R8 2.02571 0.00860 -0.00058 0.02000 0.01943 2.04514 R9 3.31034 -0.02385 0.00242 -0.06952 -0.06710 3.24324 A1 2.00215 -0.00424 0.01433 -0.04902 -0.03469 1.96747 A2 2.26684 -0.00548 -0.02680 0.02978 0.00299 2.26983 A3 2.01419 0.00972 0.01246 0.01923 0.03169 2.04588 A4 2.02705 -0.00660 0.01046 -0.05377 -0.04331 1.98374 A5 2.21397 -0.00687 -0.01858 0.00980 -0.00879 2.20518 A6 2.04217 0.01348 0.00812 0.04398 0.05209 2.09426 A7 2.13848 0.01205 -0.00623 0.06484 0.05860 2.19708 A8 2.07475 -0.00096 0.00274 -0.00844 -0.00569 2.06906 A9 2.06992 -0.01109 0.00350 -0.05645 -0.05296 2.01696 A10 2.05112 0.01443 0.00734 0.04854 0.05587 2.10699 A11 2.20853 -0.00864 -0.01804 0.00259 -0.01546 2.19307 A12 2.02352 -0.00579 0.01070 -0.05110 -0.04040 1.98312 D1 0.00722 0.00009 -0.00054 -0.00688 -0.00746 -0.00024 D2 -3.13381 -0.00005 -0.00063 -0.01122 -0.01178 3.13760 D3 -3.13189 0.00032 -0.00092 -0.00448 -0.00548 -3.13737 D4 0.01027 0.00018 -0.00101 -0.00883 -0.00980 0.00047 D5 3.14001 -0.00026 0.00025 -0.00344 -0.00321 3.13680 D6 0.00381 -0.00022 -0.00059 -0.00769 -0.00829 -0.00448 D7 0.00092 -0.00001 -0.00014 -0.00095 -0.00108 -0.00016 D8 -3.13528 0.00003 -0.00098 -0.00520 -0.00616 -3.14144 D9 0.13143 -0.00172 -0.00090 -0.03665 -0.03749 0.09394 D10 -3.01957 -0.00256 0.00057 -0.04374 -0.04312 -3.06268 D11 -3.00959 -0.00185 -0.00098 -0.04100 -0.04203 -3.05162 D12 0.12260 -0.00269 0.00048 -0.04808 -0.04766 0.07494 Item Value Threshold Converged? Maximum Force 0.063919 0.000450 NO RMS Force 0.015736 0.000300 NO Maximum Displacement 0.153873 0.001800 NO RMS Displacement 0.076972 0.001200 NO Predicted change in Energy=-1.174353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947344 1.634554 0.167583 2 6 0 -1.427305 2.380935 1.302839 3 1 0 -1.652479 2.060931 -0.784530 4 1 0 -0.829997 3.240955 1.021379 5 6 0 -1.626083 2.099739 2.592744 6 1 0 -2.133891 1.231592 2.978798 7 6 0 -2.713444 0.539758 0.136177 8 1 0 -3.020200 0.106477 -0.806912 9 17 0 -1.009943 3.192391 3.780313 10 17 0 -3.302397 -0.308756 1.506823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454762 0.000000 3 H 1.084095 2.123727 0.000000 4 H 2.134937 1.084265 2.308731 0.000000 5 C 2.490184 1.335081 3.377601 2.098884 0.000000 6 H 2.846068 2.151532 3.883580 3.093407 1.077304 7 C 1.336590 2.530847 2.070583 3.409900 3.106544 8 H 2.106104 3.487337 2.385592 4.238465 4.180229 9 Cl 4.044428 2.640176 4.746667 2.765222 1.727379 10 Cl 2.721430 3.285121 3.686183 4.353029 3.128914 6 7 8 9 10 6 H 0.000000 7 C 2.982450 0.000000 8 H 4.047594 1.082242 0.000000 9 Cl 2.398003 4.818517 5.882740 0.000000 10 Cl 2.429977 1.716250 2.367577 4.762577 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 0.916555 1.470794 -0.005035 2 6 0 -0.489085 1.097699 0.031160 3 1 0 1.064558 2.544592 -0.022786 4 1 0 -1.164457 1.945926 0.034942 5 6 0 -0.977692 -0.144541 0.054437 6 1 0 -0.398428 -1.049574 0.131602 7 6 0 2.010122 0.702522 -0.023499 8 1 0 2.996853 1.145933 -0.055030 9 17 0 -2.689839 -0.359774 -0.023421 10 17 0 2.027608 -1.013503 -0.001938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0768238 1.0496052 0.8700670 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 132.9591836323 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000061 -0.000098 0.001853 Ang= -0.21 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) = 0.210544282152E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0012 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 -0.000677084 -0.003760402 0.007207254 2 6 -0.001925864 -0.002724213 -0.000982073 3 1 0.002496791 0.003604079 -0.008861685 4 1 0.003048014 0.007428310 -0.002156834 5 6 0.001963303 0.001680176 -0.000848293 6 1 -0.001899598 -0.000280059 0.007390077 7 6 0.000918181 0.001296505 0.000549902 8 1 -0.003648197 -0.005014432 -0.002915452 9 17 0.000093419 -0.001880945 0.002680108 10 17 -0.000368967 -0.000349020 -0.002063003 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861685 RMS 0.003541347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009879428 RMS 0.004262872 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-02 DEPred=-1.17D-02 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 7.9965D-01 Trust test= 9.80D-01 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01501 0.01524 0.02653 0.02681 Eigenvalues --- 0.02682 0.02686 0.14908 0.16000 0.16011 Eigenvalues --- 0.16271 0.21851 0.22000 0.22044 0.29134 Eigenvalues --- 0.29501 0.32258 0.37175 0.37227 0.37230 Eigenvalues --- 0.38416 0.53321 0.61587 1.37035 RFO step: Lambda=-2.07952173D-03 EMin= 2.30066234D-03 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.03541732 RMS(Int)= 0.00061702 Iteration 2 RMS(Cart)= 0.00065262 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74910 0.00737 0.00009 0.00982 0.00992 2.75902 R2 2.04864 0.00988 -0.00001 0.02879 0.02878 2.07742 R3 2.52579 0.00521 0.00003 0.00364 0.00366 2.52945 R4 2.04896 0.00813 -0.00001 0.02402 0.02400 2.07297 R5 2.52294 0.00899 0.00002 0.01472 0.01474 2.53767 R6 2.03581 0.00377 -0.00001 0.01183 0.01182 2.04763 R7 3.26427 0.00069 0.00003 -0.00091 -0.00088 3.26339 R8 2.04514 0.00558 -0.00001 0.01675 0.01674 2.06188 R9 3.24324 -0.00135 0.00003 -0.00932 -0.00928 3.23396 A1 1.96747 -0.00216 0.00002 -0.00109 -0.00108 1.96639 A2 2.26983 0.00511 0.00000 0.00292 0.00292 2.27275 A3 2.04588 -0.00295 -0.00002 -0.00185 -0.00187 2.04401 A4 1.98374 -0.00294 0.00002 -0.00921 -0.00919 1.97454 A5 2.20518 0.00580 0.00000 0.01139 0.01139 2.21658 A6 2.09426 -0.00285 -0.00003 -0.00219 -0.00222 2.09204 A7 2.19708 0.00556 -0.00003 0.03637 0.03633 2.23341 A8 2.06906 0.00213 0.00000 0.01143 0.01143 2.08049 A9 2.01696 -0.00769 0.00003 -0.04789 -0.04787 1.96909 A10 2.10699 0.00364 -0.00003 0.03425 0.03422 2.14121 A11 2.19307 0.00084 0.00001 -0.01167 -0.01166 2.18141 A12 1.98312 -0.00448 0.00002 -0.02258 -0.02256 1.96055 D1 -0.00024 0.00012 0.00000 0.01506 0.01506 0.01483 D2 3.13760 0.00008 0.00001 0.01145 0.01146 -3.13412 D3 -3.13737 0.00026 0.00000 0.02050 0.02050 -3.11686 D4 0.00047 0.00022 0.00001 0.01689 0.01690 0.01737 D5 3.13680 -0.00016 0.00000 -0.00603 -0.00603 3.13077 D6 -0.00448 0.00006 0.00000 -0.00267 -0.00267 -0.00715 D7 -0.00016 -0.00002 0.00000 -0.00039 -0.00039 -0.00056 D8 -3.14144 0.00020 0.00000 0.00297 0.00297 -3.13848 D9 0.09394 -0.00111 0.00002 -0.04616 -0.04614 0.04780 D10 -3.06268 -0.00150 0.00002 -0.05379 -0.05377 -3.11645 D11 -3.05162 -0.00116 0.00002 -0.04999 -0.04997 -3.10159 D12 0.07494 -0.00155 0.00002 -0.05762 -0.05760 0.01734 Item Value Threshold Converged? Maximum Force 0.009879 0.000450 NO RMS Force 0.004263 0.000300 NO Maximum Displacement 0.103704 0.001800 NO RMS Displacement 0.035455 0.001200 NO Predicted change in Energy=-1.060103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944654 1.630929 0.159570 2 6 0 -1.439033 2.384758 1.303124 3 1 0 -1.638585 2.065162 -0.802864 4 1 0 -0.851921 3.264968 1.013523 5 6 0 -1.631213 2.107206 2.602875 6 1 0 -2.154829 1.262019 3.033675 7 6 0 -2.708498 0.532537 0.117885 8 1 0 -3.026216 0.071035 -0.818368 9 17 0 -0.967214 3.163228 3.797088 10 17 0 -3.300920 -0.303265 1.488705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460009 0.000000 3 H 1.099325 2.139427 0.000000 4 H 2.143218 1.096967 2.314656 0.000000 5 C 2.508949 1.342878 3.406006 2.115124 0.000000 6 H 2.905297 2.183509 3.953552 3.128959 1.083560 7 C 1.338528 2.539105 2.083610 3.422750 3.132938 8 H 2.135277 3.517555 2.429466 4.276048 4.218641 9 Cl 4.066309 2.654898 4.776614 2.787809 1.726911 10 Cl 2.710565 3.275138 3.691082 4.353811 3.136824 6 7 8 9 10 6 H 0.000000 7 C 3.056227 0.000000 8 H 4.125045 1.091100 0.000000 9 Cl 2.368084 4.846559 5.924827 0.000000 10 Cl 2.480034 1.711338 2.353327 4.774032 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 0.934764 1.466457 0.002273 2 6 0 -0.477756 1.097163 0.008128 3 1 0 1.088008 2.555029 -0.004264 4 1 0 -1.149888 1.963910 -0.009908 5 6 0 -0.988340 -0.144755 0.024493 6 1 0 -0.452552 -1.085115 0.076982 7 6 0 2.029453 0.696237 -0.006442 8 1 0 3.039669 1.108281 -0.019986 9 17 0 -2.702490 -0.351538 -0.009401 10 17 0 2.025198 -1.015092 -0.003160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0933350 1.0414890 0.8647328 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 132.6682250328 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000071 0.000028 0.002143 Ang= -0.25 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) = 0.199379759888E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0012 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 -0.000687806 -0.001175931 0.003089972 2 6 -0.002831452 -0.003274107 0.005205012 3 1 0.000539155 0.000404944 -0.001582137 4 1 0.000272538 0.001317316 0.000553608 5 6 0.002272915 0.000721642 -0.009009095 6 1 -0.000844447 0.000302933 0.001153969 7 6 0.002079556 0.003139148 -0.002506020 8 1 -0.000198564 -0.000519926 -0.000314089 9 17 0.000679221 0.000859579 0.001354453 10 17 -0.001281116 -0.001775597 0.002054327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009095 RMS 0.002477972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006982960 RMS 0.001601554 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.12D-03 DEPred=-1.06D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2408D-01 Trust test= 1.05D+00 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01502 0.01529 0.02396 0.02682 Eigenvalues --- 0.02682 0.02730 0.13267 0.16007 0.16025 Eigenvalues --- 0.16572 0.21561 0.22023 0.22038 0.29403 Eigenvalues --- 0.30149 0.32467 0.36513 0.37230 0.37239 Eigenvalues --- 0.37384 0.55144 0.68657 1.35165 RFO step: Lambda=-2.86760223D-04 EMin= 2.29202770D-03 Quartic linear search produced a step of 0.08325. Iteration 1 RMS(Cart)= 0.02104957 RMS(Int)= 0.00024800 Iteration 2 RMS(Cart)= 0.00042027 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75902 -0.00077 0.00083 -0.00514 -0.00431 2.75470 R2 2.07742 0.00170 0.00240 0.00720 0.00959 2.08702 R3 2.52945 -0.00101 0.00031 -0.00306 -0.00276 2.52670 R4 2.07297 0.00106 0.00200 0.00498 0.00698 2.07995 R5 2.53767 -0.00698 0.00123 -0.01351 -0.01228 2.52539 R6 2.04763 0.00063 0.00098 0.00294 0.00393 2.05156 R7 3.26339 0.00172 -0.00007 0.00614 0.00607 3.26946 R8 2.06188 0.00055 0.00139 0.00293 0.00433 2.06621 R9 3.23396 0.00296 -0.00077 0.01001 0.00923 3.24319 A1 1.96639 -0.00074 -0.00009 0.00064 0.00053 1.96692 A2 2.27275 0.00192 0.00024 0.00165 0.00187 2.27462 A3 2.04401 -0.00117 -0.00016 -0.00220 -0.00237 2.04164 A4 1.97454 -0.00009 -0.00077 0.00335 0.00258 1.97712 A5 2.21658 0.00197 0.00095 0.00484 0.00578 2.22236 A6 2.09204 -0.00188 -0.00018 -0.00815 -0.00834 2.08370 A7 2.23341 0.00112 0.00303 0.00858 0.01154 2.24495 A8 2.08049 -0.00019 0.00095 0.00067 0.00155 2.08203 A9 1.96909 -0.00092 -0.00399 -0.00884 -0.01289 1.95620 A10 2.14121 -0.00015 0.00285 0.00503 0.00787 2.14908 A11 2.18141 0.00092 -0.00097 -0.00193 -0.00290 2.17851 A12 1.96055 -0.00077 -0.00188 -0.00309 -0.00497 1.95559 D1 0.01483 0.00015 0.00125 0.04096 0.04221 0.05704 D2 -3.13412 0.00025 0.00095 0.04773 0.04869 -3.08543 D3 -3.11686 0.00001 0.00171 0.02949 0.03118 -3.08568 D4 0.01737 0.00011 0.00141 0.03625 0.03766 0.05504 D5 3.13077 0.00019 -0.00050 0.01058 0.01008 3.14085 D6 -0.00715 0.00011 -0.00022 0.00554 0.00531 -0.00184 D7 -0.00056 0.00004 -0.00003 -0.00133 -0.00136 -0.00191 D8 -3.13848 -0.00004 0.00025 -0.00637 -0.00612 3.13859 D9 0.04780 -0.00076 -0.00384 -0.03745 -0.04128 0.00652 D10 -3.11645 -0.00022 -0.00448 -0.01298 -0.01745 -3.13390 D11 -3.10159 -0.00065 -0.00416 -0.03023 -0.03440 -3.13600 D12 0.01734 -0.00011 -0.00480 -0.00576 -0.01057 0.00677 Item Value Threshold Converged? Maximum Force 0.006983 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.060162 0.001800 NO RMS Displacement 0.021185 0.001200 NO Predicted change in Energy=-1.508137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945356 1.630216 0.160868 2 6 0 -1.451832 2.386914 1.304899 3 1 0 -1.617243 2.054738 -0.804443 4 1 0 -0.883758 3.285501 1.019791 5 6 0 -1.620497 2.101018 2.599396 6 1 0 -2.144123 1.261005 3.045269 7 6 0 -2.709956 0.534382 0.113001 8 1 0 -3.014434 0.058517 -0.823132 9 17 0 -0.949437 3.157391 3.793998 10 17 0 -3.326446 -0.291107 1.485565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457726 0.000000 3 H 1.104402 2.141735 0.000000 4 H 2.145858 1.100660 2.319614 0.000000 5 C 2.504717 1.336378 3.404155 2.107353 0.000000 6 H 2.914720 2.185367 3.965842 3.128844 1.085638 7 C 1.337070 2.536804 2.084996 3.424314 3.134235 8 H 2.140426 3.520182 2.436676 4.283641 4.222389 9 Cl 4.064941 2.653610 4.775716 2.777939 1.730121 10 Cl 2.711774 3.273930 3.697094 4.356122 3.142156 6 7 8 9 10 6 H 0.000000 7 C 3.073490 0.000000 8 H 4.143423 1.093390 0.000000 9 Cl 2.363081 4.850705 5.931705 0.000000 10 Cl 2.497923 1.716224 2.355774 4.782382 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 0.931287 1.464701 0.004400 2 6 0 -0.477423 1.090126 -0.009589 3 1 0 1.081194 2.558806 0.017242 4 1 0 -1.156867 1.954410 -0.062723 5 6 0 -0.988310 -0.144002 0.033163 6 1 0 -0.464019 -1.092869 0.091290 7 6 0 2.029466 0.701969 0.005095 8 1 0 3.042592 1.113017 0.015843 9 17 0 -2.705536 -0.351105 -0.006379 10 17 0 2.030653 -1.014197 -0.008919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1037936 1.0386796 0.8631342 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 132.6326491577 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000004 -0.000400 Ang= -0.05 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) = 0.197788588045E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0012 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 0.000365701 -0.000603118 -0.000507154 2 6 -0.000180671 0.000448541 -0.000721699 3 1 -0.000336808 -0.000215460 0.000440881 4 1 -0.000084103 0.000005231 0.000024768 5 6 -0.000640435 -0.000628854 0.000220382 6 1 0.000145978 -0.000096024 -0.000078125 7 6 0.000441546 0.000318695 -0.001605354 8 1 0.000200721 0.000466083 0.000705456 9 17 0.000688417 0.000767001 0.000891029 10 17 -0.000600346 -0.000462096 0.000629817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605354 RMS 0.000554310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350561 RMS 0.000488809 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.59D-04 DEPred=-1.51D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1474D-01 Trust test= 1.06D+00 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.01494 0.01530 0.02295 0.02681 Eigenvalues --- 0.02696 0.02957 0.13869 0.16007 0.16046 Eigenvalues --- 0.16471 0.21413 0.22022 0.22048 0.28358 Eigenvalues --- 0.29814 0.33137 0.36172 0.37237 0.37250 Eigenvalues --- 0.38173 0.55480 0.72056 1.30022 RFO step: Lambda=-8.43984986D-05 EMin= 1.94616265D-03 Quartic linear search produced a step of 0.06355. Iteration 1 RMS(Cart)= 0.04741117 RMS(Int)= 0.00095826 Iteration 2 RMS(Cart)= 0.00163902 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75470 0.00050 -0.00027 0.00037 0.00009 2.75480 R2 2.08702 -0.00057 0.00061 0.00086 0.00147 2.08849 R3 2.52670 -0.00028 -0.00018 -0.00163 -0.00181 2.52489 R4 2.07995 -0.00005 0.00044 0.00173 0.00218 2.08212 R5 2.52539 0.00097 -0.00078 0.00009 -0.00069 2.52469 R6 2.05156 -0.00003 0.00025 0.00103 0.00128 2.05284 R7 3.26946 0.00135 0.00039 0.00596 0.00634 3.27580 R8 2.06621 -0.00086 0.00027 -0.00123 -0.00095 2.06525 R9 3.24319 0.00094 0.00059 0.00487 0.00545 3.24865 A1 1.96692 -0.00034 0.00003 0.00111 0.00112 1.96804 A2 2.27462 0.00090 0.00012 -0.00020 -0.00010 2.27452 A3 2.04164 -0.00056 -0.00015 -0.00089 -0.00106 2.04058 A4 1.97712 -0.00033 0.00016 0.00040 0.00055 1.97767 A5 2.22236 0.00068 0.00037 0.00110 0.00145 2.22381 A6 2.08370 -0.00035 -0.00053 -0.00150 -0.00204 2.08166 A7 2.24495 -0.00004 0.00073 0.00179 0.00251 2.24746 A8 2.08203 -0.00007 0.00010 0.00069 0.00077 2.08281 A9 1.95620 0.00011 -0.00082 -0.00247 -0.00330 1.95290 A10 2.14908 -0.00030 0.00050 0.00239 0.00287 2.15196 A11 2.17851 0.00047 -0.00018 -0.00197 -0.00217 2.17634 A12 1.95559 -0.00017 -0.00032 -0.00041 -0.00075 1.95484 D1 0.05704 0.00000 0.00268 0.06589 0.06856 0.12560 D2 -3.08543 0.00015 0.00309 0.07667 0.07977 -3.00566 D3 -3.08568 0.00019 0.00198 0.07700 0.07898 -3.00671 D4 0.05504 0.00034 0.00239 0.08778 0.09018 0.14521 D5 3.14085 -0.00017 0.00064 -0.00792 -0.00728 3.13357 D6 -0.00184 0.00018 0.00034 0.00469 0.00503 0.00319 D7 -0.00191 0.00002 -0.00009 0.00358 0.00349 0.00158 D8 3.13859 0.00038 -0.00039 0.01619 0.01580 -3.12880 D9 0.00652 0.00006 -0.00262 -0.00925 -0.01187 -0.00535 D10 -3.13390 -0.00032 -0.00111 -0.01946 -0.02056 3.12873 D11 -3.13600 0.00022 -0.00219 0.00212 -0.00007 -3.13607 D12 0.00677 -0.00017 -0.00067 -0.00809 -0.00877 -0.00199 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.124264 0.001800 NO RMS Displacement 0.047515 0.001200 NO Predicted change in Energy=-4.404534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934746 1.621463 0.161006 2 6 0 -1.469436 2.395124 1.305579 3 1 0 -1.576935 2.026684 -0.802939 4 1 0 -0.946557 3.322439 1.021549 5 6 0 -1.603183 2.090741 2.599559 6 1 0 -2.080466 1.224442 3.048789 7 6 0 -2.712470 0.536242 0.109595 8 1 0 -2.998816 0.047017 -0.824783 9 17 0 -0.948270 3.160780 3.795826 10 17 0 -3.392204 -0.246357 1.481032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457776 0.000000 3 H 1.105180 2.143164 0.000000 4 H 2.147178 1.101811 2.324890 0.000000 5 C 2.505334 1.336010 3.403202 2.106741 0.000000 6 H 2.918587 2.186924 3.966477 3.130023 1.086315 7 C 1.336115 2.535933 2.084125 3.422427 3.137978 8 H 2.140773 3.520093 2.437479 4.283585 4.225012 9 Cl 4.068728 2.656910 4.778078 2.778983 1.733479 10 Cl 2.712085 3.271887 3.698437 4.350704 3.148607 6 7 8 9 10 6 H 0.000000 7 C 3.084138 0.000000 8 H 4.151417 1.092886 0.000000 9 Cl 2.364178 4.856840 5.937195 0.000000 10 Cl 2.518287 1.719110 2.357458 4.789537 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 0.932397 1.463590 0.014172 2 6 0 -0.474699 1.086251 -0.038823 3 1 0 1.080828 2.558479 0.038844 4 1 0 -1.151745 1.945185 -0.172352 5 6 0 -0.990294 -0.141799 0.065945 6 1 0 -0.473274 -1.087109 0.204367 7 6 0 2.031360 0.703776 0.027027 8 1 0 3.043855 1.113726 0.061573 9 17 0 -2.709611 -0.350199 -0.007990 10 17 0 2.033596 -1.014577 -0.023913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1044757 1.0355399 0.8614168 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 132.5699928301 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000012 0.000105 Ang= 0.01 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) = 0.196789458990E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0012 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 0.000394381 0.000498202 -0.000792606 2 6 0.000577641 0.000993533 -0.000606183 3 1 -0.000014783 -0.000400446 0.000828672 4 1 -0.000413886 -0.000394374 -0.000020350 5 6 -0.000207814 -0.000602550 0.001442574 6 1 0.000341625 -0.000050240 -0.000563984 7 6 -0.000940760 -0.000628589 -0.000429947 8 1 0.000347953 0.000270267 0.000633376 9 17 -0.000135965 0.000078138 -0.000349182 10 17 0.000051607 0.000236060 -0.000142371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442574 RMS 0.000550901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874385 RMS 0.000372006 Search for a local minimum. Step number 6 out of a maximum of 43 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 5 6 DE= -9.99D-05 DEPred=-4.40D-05 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8870D-01 Trust test= 2.27D+00 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- -0.15779 0.00035 0.01515 0.01741 0.02579 Eigenvalues --- 0.02625 0.02691 0.08846 0.14351 0.16006 Eigenvalues --- 0.16229 0.16789 0.21881 0.22023 0.22325 Eigenvalues --- 0.29783 0.31340 0.35418 0.37033 0.37237 Eigenvalues --- 0.37348 0.52146 0.69121 1.14367 Use linear search instead of GDIIS. RFO step: Lambda=-1.57793037D-01 EMin=-1.57786599D-01 I= 1 Eig= -1.58D-01 Dot1= -6.05D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.05D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.57D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18736559 RMS(Int)= 0.02442222 Iteration 2 RMS(Cart)= 0.02662584 RMS(Int)= 0.00161266 Iteration 3 RMS(Cart)= 0.00024056 RMS(Int)= 0.00160461 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00160461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75480 -0.00001 0.00000 -0.04550 -0.04550 2.70930 R2 2.08849 -0.00087 0.00000 -0.01716 -0.01716 2.07133 R3 2.52489 0.00041 0.00000 0.10910 0.10910 2.63399 R4 2.08212 -0.00052 0.00000 -0.06028 -0.06028 2.02184 R5 2.52469 0.00064 0.00000 -0.07044 -0.07044 2.45426 R6 2.05284 -0.00034 0.00000 -0.04394 -0.04394 2.00890 R7 3.27580 -0.00024 0.00000 -0.28970 -0.28970 2.98610 R8 2.06525 -0.00075 0.00000 0.04503 0.04503 2.11029 R9 3.24865 -0.00024 0.00000 -0.20363 -0.20363 3.04501 A1 1.96804 0.00002 0.00000 -0.01577 -0.01694 1.95110 A2 2.27452 -0.00025 0.00000 -0.06811 -0.06937 2.20515 A3 2.04058 0.00023 0.00000 0.08459 0.08318 2.12377 A4 1.97767 0.00010 0.00000 0.02975 0.02898 2.00665 A5 2.22381 -0.00054 0.00000 -0.12057 -0.12138 2.10243 A6 2.08166 0.00044 0.00000 0.09146 0.09057 2.17223 A7 2.24746 -0.00034 0.00000 -0.03321 -0.03626 2.21121 A8 2.08281 -0.00025 0.00000 -0.04455 -0.04761 2.03520 A9 1.95290 0.00059 0.00000 0.07860 0.07552 2.02841 A10 2.15196 0.00005 0.00000 0.01519 0.01200 2.16396 A11 2.17634 -0.00018 0.00000 -0.01195 -0.01513 2.16121 A12 1.95484 0.00013 0.00000 -0.00190 -0.00511 1.94973 D1 0.12560 0.00041 0.00000 0.16998 0.16773 0.29333 D2 -3.00566 0.00039 0.00000 0.09507 0.09455 -2.91111 D3 -3.00671 0.00040 0.00000 0.07318 0.07370 -2.93300 D4 0.14521 0.00039 0.00000 -0.00173 0.00053 0.14574 D5 3.13357 0.00014 0.00000 0.13590 0.13695 -3.01266 D6 0.00319 0.00014 0.00000 -0.02516 -0.02375 -0.02056 D7 0.00158 0.00014 0.00000 0.03627 0.03487 0.03645 D8 -3.12880 0.00014 0.00000 -0.12479 -0.12584 3.02854 D9 -0.00535 0.00028 0.00000 0.07873 0.07967 0.07432 D10 3.12873 0.00021 0.00000 0.23126 0.23185 -2.92261 D11 -3.13607 0.00027 0.00000 0.00028 -0.00031 -3.13638 D12 -0.00199 0.00020 0.00000 0.15282 0.15187 0.14988 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.539056 0.001800 NO RMS Displacement 0.201753 0.001200 NO Predicted change in Energy=-2.896461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913864 1.699406 0.174939 2 6 0 -1.391803 2.433666 1.290199 3 1 0 -1.495298 2.050605 -0.775272 4 1 0 -0.919695 3.360521 1.039662 5 6 0 -1.568006 2.002878 2.502673 6 1 0 -2.027065 1.088578 2.791513 7 6 0 -2.766619 0.598598 0.236917 8 1 0 -3.056113 -0.017391 -0.648410 9 17 0 -1.233527 3.015141 3.669033 10 17 0 -3.291091 -0.053428 1.613959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433698 0.000000 3 H 1.096101 2.103239 0.000000 4 H 2.120241 1.069914 2.311100 0.000000 5 C 2.372775 1.298737 3.279098 2.098548 0.000000 6 H 2.689310 2.113472 3.732322 3.075220 1.063065 7 C 1.393848 2.523291 2.179245 3.418150 2.922726 8 H 2.220367 3.540595 2.594002 4.338681 4.028060 9 Cl 3.795091 2.453980 4.555293 2.670463 1.580174 10 Cl 2.653293 3.146069 3.655168 4.196234 2.826168 6 7 8 9 10 6 H 0.000000 7 C 2.704252 0.000000 8 H 3.757017 1.116715 0.000000 9 Cl 2.260838 4.468722 5.581970 0.000000 10 Cl 2.070887 1.611351 2.274824 4.227649 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 0.884464 1.491892 -0.019024 2 6 0 -0.510408 1.164112 0.029808 3 1 0 1.051579 2.572257 0.060490 4 1 0 -1.173697 1.984412 -0.148716 5 6 0 -0.892199 -0.064563 0.206760 6 1 0 -0.266347 -0.904006 0.390481 7 6 0 1.944718 0.587811 -0.055222 8 1 0 3.018922 0.881920 0.026264 9 17 0 -2.418776 -0.376238 -0.056623 10 17 0 1.760546 -1.012592 -0.019991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0164539 1.2858786 1.0271263 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 136.6770036574 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002214 -0.000430 0.005449 Ang= 0.68 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) = 0.604624243877E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0035 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 -0.027667673 -0.053750180 -0.024463425 2 6 -0.004119705 0.005333518 -0.066442201 3 1 -0.008221455 -0.004636983 -0.004400840 4 1 0.007522724 0.013241956 -0.002396302 5 6 -0.018860472 -0.041086428 0.004390408 6 1 -0.000612799 -0.016850374 0.009728090 7 6 0.055117728 0.052779473 -0.060980988 8 1 0.003458648 0.014920990 0.002159339 9 17 0.026657487 0.063060120 0.094835696 10 17 -0.033274483 -0.033012093 0.047570223 ------------------------------------------------------------------- Cartesian Forces: Max 0.094835696 RMS 0.036250843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116039381 RMS 0.037066873 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 ITU= 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99141. Iteration 1 RMS(Cart)= 0.18951404 RMS(Int)= 0.01409887 Iteration 2 RMS(Cart)= 0.01688838 RMS(Int)= 0.00016523 Iteration 3 RMS(Cart)= 0.00022674 RMS(Int)= 0.00001365 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70930 0.04720 0.04511 0.00000 0.04511 2.75441 R2 2.07133 -0.00081 0.01701 0.00000 0.01701 2.08834 R3 2.63399 -0.04338 -0.10816 0.00000 -0.10816 2.52583 R4 2.02184 0.01535 0.05976 0.00000 0.05976 2.08160 R5 2.45426 0.09904 0.06983 0.00000 0.06983 2.52409 R6 2.00890 0.01740 0.04356 0.00000 0.04356 2.05246 R7 2.98610 0.11604 0.28722 0.00000 0.28722 3.27331 R8 2.11029 -0.01084 -0.04464 0.00000 -0.04464 2.06564 R9 3.04501 0.06484 0.20189 0.00000 0.20189 3.24690 A1 1.95110 -0.01676 0.01679 0.00000 0.01681 1.96791 A2 2.20515 0.05364 0.06877 0.00000 0.06878 2.27394 A3 2.12377 -0.03633 -0.08247 0.00000 -0.08246 2.04131 A4 2.00665 -0.02733 -0.02873 0.00000 -0.02873 1.97793 A5 2.10243 0.05743 0.12034 0.00000 0.12034 2.22277 A6 2.17223 -0.02975 -0.08979 0.00000 -0.08978 2.08245 A7 2.21121 -0.00541 0.03594 0.00000 0.03597 2.24718 A8 2.03520 0.02382 0.04720 0.00000 0.04722 2.08242 A9 2.02841 -0.01650 -0.07487 0.00000 -0.07484 1.95357 A10 2.16396 -0.02781 -0.01190 0.00000 -0.01187 2.15209 A11 2.16121 0.03752 0.01500 0.00000 0.01503 2.17624 A12 1.94973 -0.00818 0.00507 0.00000 0.00509 1.95483 D1 0.29333 -0.00215 -0.16629 0.00000 -0.16627 0.12706 D2 -2.91111 0.00247 -0.09374 0.00000 -0.09374 -3.00485 D3 -2.93300 0.00290 -0.07307 0.00000 -0.07308 -3.00608 D4 0.14574 0.00752 -0.00052 0.00000 -0.00054 0.14520 D5 -3.01266 -0.00908 -0.13578 0.00000 -0.13579 3.13474 D6 -0.02056 0.00401 0.02355 0.00000 0.02354 0.00297 D7 0.03645 -0.00210 -0.03457 0.00000 -0.03456 0.00189 D8 3.02854 0.01098 0.12476 0.00000 0.12477 -3.12987 D9 0.07432 0.00364 -0.07899 0.00000 -0.07899 -0.00468 D10 -2.92261 -0.01164 -0.22986 0.00000 -0.22986 3.13071 D11 -3.13638 0.00926 0.00031 0.00000 0.00031 -3.13607 D12 0.14988 -0.00602 -0.15057 0.00000 -0.15056 -0.00068 Item Value Threshold Converged? Maximum Force 0.116039 0.000450 NO RMS Force 0.037067 0.000300 NO Maximum Displacement 0.537480 0.001800 NO RMS Displacement 0.200069 0.001200 NO Predicted change in Energy=-3.331281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935229 1.622220 0.161085 2 6 0 -1.468714 2.395485 1.305171 3 1 0 -1.577494 2.027089 -0.802947 4 1 0 -0.946518 3.322860 1.021142 5 6 0 -1.601956 2.089854 2.598579 6 1 0 -2.078771 1.222987 3.046725 7 6 0 -2.713614 0.536800 0.111007 8 1 0 -3.000566 0.046544 -0.822886 9 17 0 -0.949105 3.159539 3.794381 10 17 0 -3.391116 -0.244802 1.482957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457569 0.000000 3 H 1.105102 2.142828 0.000000 4 H 2.146957 1.101537 2.324748 0.000000 5 C 2.504222 1.335690 3.402193 2.106705 0.000000 6 H 2.916661 2.186306 3.964572 3.129608 1.086115 7 C 1.336611 2.535846 2.084956 3.422441 3.136204 8 H 2.141470 3.520329 2.438870 4.284133 4.223463 9 Cl 4.066526 2.655172 4.776269 2.778045 1.732162 10 Cl 2.711590 3.270833 3.698116 4.349429 3.145842 6 7 8 9 10 6 H 0.000000 7 C 3.080961 0.000000 8 H 4.148206 1.093090 0.000000 9 Cl 2.363338 4.853813 5.934508 0.000000 10 Cl 2.514363 1.718184 2.356761 4.784938 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 0.932037 1.463866 0.013933 2 6 0 -0.474990 1.086949 -0.038182 3 1 0 1.080592 2.558648 0.039111 4 1 0 -1.151891 1.945580 -0.172123 5 6 0 -0.989459 -0.141168 0.067261 6 1 0 -0.471489 -1.085659 0.206144 7 6 0 2.030766 0.702834 0.026321 8 1 0 3.043847 1.111849 0.061267 9 17 0 -2.707270 -0.350403 -0.008442 10 17 0 2.031318 -1.014615 -0.023934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1037249 1.0372849 0.8626081 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 132.6017376387 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000005 0.000048 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002214 0.000425 -0.005401 Ang= -0.67 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) = 0.196763801247E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0012 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 0.000118472 -0.000060173 -0.001017836 2 6 0.000474771 0.000965069 -0.001074013 3 1 -0.000087303 -0.000445012 0.000791736 4 1 -0.000349292 -0.000286058 -0.000039461 5 6 -0.000399740 -0.000779897 0.001569611 6 1 0.000320443 -0.000161974 -0.000471301 7 6 -0.000422217 -0.000090378 -0.000801128 8 1 0.000381184 0.000399060 0.000669207 9 17 0.000146298 0.000449818 0.000209743 10 17 -0.000182618 0.000009545 0.000163441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569611 RMS 0.000574255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372553 RMS 0.000406590 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00346 0.01169 0.01536 0.01842 0.02612 Eigenvalues --- 0.02687 0.03238 0.13611 0.15995 0.16130 Eigenvalues --- 0.16328 0.21159 0.21982 0.22100 0.27530 Eigenvalues --- 0.29635 0.32310 0.35484 0.36695 0.37232 Eigenvalues --- 0.37377 0.56899 0.66315 1.25897 RFO step: Lambda=-3.70876319D-03 EMin=-3.45988698D-03 I= 1 Eig= -3.46D-03 Dot1= 5.74D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.74D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.90D-04. Quartic linear search produced a step of -0.01248. Iteration 1 RMS(Cart)= 0.13070394 RMS(Int)= 0.03516392 Iteration 2 RMS(Cart)= 0.05901299 RMS(Int)= 0.00136744 Iteration 3 RMS(Cart)= 0.00195707 RMS(Int)= 0.00001268 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001266 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75441 0.00031 0.00000 -0.00033 -0.00033 2.75408 R2 2.08834 -0.00088 0.00000 -0.00944 -0.00944 2.07890 R3 2.52583 -0.00013 -0.00001 -0.00042 -0.00043 2.52540 R4 2.08160 -0.00040 0.00001 -0.00678 -0.00678 2.07483 R5 2.52409 0.00137 0.00001 0.00964 0.00965 2.53373 R6 2.05246 -0.00021 0.00000 -0.00267 -0.00267 2.04979 R7 3.27331 0.00048 0.00003 -0.00081 -0.00077 3.27254 R8 2.06564 -0.00085 0.00000 -0.00490 -0.00490 2.06074 R9 3.24690 0.00020 0.00002 -0.00472 -0.00470 3.24220 A1 1.96791 -0.00004 0.00000 0.00203 0.00203 1.96994 A2 2.27394 0.00005 0.00001 -0.00954 -0.00953 2.26441 A3 2.04131 -0.00001 -0.00001 0.00749 0.00748 2.04879 A4 1.97793 -0.00006 0.00000 -0.00039 -0.00039 1.97753 A5 2.22277 -0.00019 0.00001 -0.01234 -0.01233 2.21044 A6 2.08245 0.00025 -0.00001 0.01270 0.01269 2.09513 A7 2.24718 -0.00038 0.00000 -0.01426 -0.01429 2.23288 A8 2.08242 -0.00009 0.00000 0.00127 0.00124 2.08366 A9 1.95357 0.00047 -0.00001 0.01291 0.01286 1.96643 A10 2.15209 -0.00014 0.00000 -0.00332 -0.00333 2.14876 A11 2.17624 0.00003 0.00000 -0.00329 -0.00330 2.17294 A12 1.95483 0.00011 0.00000 0.00655 0.00655 1.96137 D1 0.12706 0.00038 -0.00002 0.29340 0.29339 0.42045 D2 -3.00485 0.00040 -0.00001 0.29694 0.29693 -2.70792 D3 -3.00608 0.00041 -0.00001 0.29637 0.29637 -2.70971 D4 0.14520 0.00043 0.00000 0.29991 0.29990 0.44510 D5 3.13474 0.00008 -0.00001 0.01284 0.01282 -3.13563 D6 0.00297 0.00017 0.00000 0.02073 0.02073 0.02371 D7 0.00189 0.00011 0.00000 0.01594 0.01594 0.01783 D8 -3.12987 0.00021 0.00001 0.02383 0.02385 -3.10602 D9 -0.00468 0.00029 -0.00001 0.04240 0.04239 0.03771 D10 3.13071 0.00014 -0.00002 0.02472 0.02469 -3.12778 D11 -3.13607 0.00031 0.00000 0.04621 0.04622 -3.08985 D12 -0.00068 0.00016 -0.00002 0.02853 0.02852 0.02783 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.562713 0.001800 NO RMS Displacement 0.185530 0.001200 NO Predicted change in Energy=-1.196616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904957 1.596513 0.167473 2 6 0 -1.509804 2.414796 1.306891 3 1 0 -1.429544 1.914168 -0.772375 4 1 0 -1.170117 3.419566 1.023087 5 6 0 -1.516193 2.047690 2.596434 6 1 0 -1.780997 1.082050 3.013565 7 6 0 -2.745044 0.558718 0.111315 8 1 0 -2.960103 0.015467 -0.809452 9 17 0 -1.024580 3.185147 3.806175 10 17 0 -3.621743 -0.055539 1.452099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457396 0.000000 3 H 1.100107 2.140190 0.000000 4 H 2.143732 1.097950 2.357373 0.000000 5 C 2.500910 1.340795 3.372567 2.115947 0.000000 6 H 2.894871 2.182314 3.892207 3.130361 1.084703 7 C 1.336383 2.529870 2.085352 3.390601 3.146892 8 H 2.137153 3.512698 2.439068 4.260298 4.220766 9 Cl 4.066814 2.659945 4.768910 2.796733 1.731752 10 Cl 2.706823 3.253294 3.692393 4.274444 3.188481 6 7 8 9 10 6 H 0.000000 7 C 3.102631 0.000000 8 H 4.140452 1.090497 0.000000 9 Cl 2.371374 4.848723 5.924283 0.000000 10 Cl 2.668450 1.715696 2.357418 4.773779 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 0.938095 1.457985 0.031506 2 6 0 -0.461774 1.077799 -0.109308 3 1 0 1.080456 2.546556 0.102095 4 1 0 -1.087424 1.873754 -0.534178 5 6 0 -1.010837 -0.095994 0.234889 6 1 0 -0.526966 -0.947124 0.701822 7 6 0 2.031726 0.691047 0.072687 8 1 0 3.038294 1.094464 0.187832 9 17 0 -2.701535 -0.355168 -0.035912 10 17 0 2.025793 -1.018519 -0.072100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0675213 1.0366551 0.8662596 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 132.5479151521 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002367 0.000288 0.001315 Ang= 0.31 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) = 0.190247375144E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0011 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 0.001080791 -0.002362438 0.000157722 2 6 -0.001455423 -0.000451282 0.006549972 3 1 0.000980738 0.000190306 -0.001122328 4 1 -0.000455040 0.001145442 0.000465522 5 6 0.000563872 0.001741214 -0.005801706 6 1 -0.000998082 -0.000953101 -0.000681691 7 6 0.000460192 0.000922766 -0.000907000 8 1 -0.000539301 -0.000196831 -0.000377021 9 17 0.000090293 -0.000646441 -0.000589533 10 17 0.000271960 0.000610365 0.002306062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006549972 RMS 0.001864280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006839722 RMS 0.002374072 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.01379 0.01606 0.02061 0.02687 Eigenvalues --- 0.02856 0.03299 0.13676 0.15995 0.16215 Eigenvalues --- 0.16357 0.21260 0.22039 0.22139 0.27612 Eigenvalues --- 0.30031 0.32502 0.36590 0.37232 0.37348 Eigenvalues --- 0.38962 0.59858 0.80179 1.79926 RFO step: Lambda=-3.45254546D-04 EMin= 2.45410281D-04 Quartic linear search produced a step of 0.16390. Iteration 1 RMS(Cart)= 0.12473064 RMS(Int)= 0.03808637 Iteration 2 RMS(Cart)= 0.06559205 RMS(Int)= 0.00159680 Iteration 3 RMS(Cart)= 0.00222959 RMS(Int)= 0.00003709 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003707 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75408 -0.00019 -0.00005 0.00271 0.00265 2.75673 R2 2.07890 0.00144 -0.00155 -0.00186 -0.00341 2.07549 R3 2.52540 -0.00120 -0.00007 0.00133 0.00126 2.52666 R4 2.07483 0.00079 -0.00111 -0.00232 -0.00343 2.07140 R5 2.53373 -0.00684 0.00158 -0.00735 -0.00577 2.52797 R6 2.04979 0.00083 -0.00044 -0.00017 -0.00061 2.04918 R7 3.27254 -0.00081 -0.00013 -0.00479 -0.00491 3.26762 R8 2.06074 0.00052 -0.00080 -0.00154 -0.00234 2.05840 R9 3.24220 0.00144 -0.00077 0.00112 0.00035 3.24255 A1 1.96994 0.00306 0.00033 0.00317 0.00343 1.97337 A2 2.26441 -0.00625 -0.00156 -0.01102 -0.01265 2.25175 A3 2.04879 0.00319 0.00123 0.00765 0.00880 2.05759 A4 1.97753 0.00319 -0.00006 0.00683 0.00674 1.98427 A5 2.21044 -0.00510 -0.00202 -0.01430 -0.01634 2.19410 A6 2.09513 0.00191 0.00208 0.00732 0.00938 2.10451 A7 2.23288 -0.00157 -0.00234 -0.01076 -0.01318 2.21970 A8 2.08366 0.00080 0.00020 0.00161 0.00174 2.08540 A9 1.96643 0.00077 0.00211 0.00878 0.01081 1.97724 A10 2.14876 0.00241 -0.00055 0.00366 0.00307 2.15183 A11 2.17294 -0.00427 -0.00054 -0.00640 -0.00698 2.16596 A12 1.96137 0.00186 0.00107 0.00251 0.00354 1.96491 D1 0.42045 0.00016 0.04809 0.23892 0.28703 0.70749 D2 -2.70792 0.00010 0.04867 0.25171 0.30039 -2.40753 D3 -2.70971 0.00034 0.04858 0.26133 0.30990 -2.39981 D4 0.44510 0.00028 0.04916 0.27413 0.32326 0.76836 D5 -3.13563 -0.00042 0.00210 -0.01056 -0.00848 3.13908 D6 0.02371 -0.00049 0.00340 0.00659 0.00997 0.03368 D7 0.01783 -0.00023 0.00261 0.01274 0.01537 0.03320 D8 -3.10602 -0.00030 0.00391 0.02989 0.03381 -3.07221 D9 0.03771 -0.00046 0.00695 0.00412 0.01106 0.04877 D10 -3.12778 -0.00046 0.00405 -0.01650 -0.01246 -3.14025 D11 -3.08985 -0.00052 0.00758 0.01771 0.02530 -3.06455 D12 0.02783 -0.00052 0.00467 -0.00291 0.00178 0.02961 Item Value Threshold Converged? Maximum Force 0.006840 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.575114 0.001800 NO RMS Displacement 0.185440 0.001200 NO Predicted change in Energy=-4.751215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873800 1.558068 0.188575 2 6 0 -1.566747 2.423758 1.321889 3 1 0 -1.285653 1.797497 -0.707541 4 1 0 -1.425059 3.475392 1.047110 5 6 0 -1.427199 2.027449 2.591937 6 1 0 -1.476659 1.012667 2.970954 7 6 0 -2.773619 0.572965 0.101378 8 1 0 -2.927727 -0.017915 -0.800616 9 17 0 -1.063086 3.196288 3.813085 10 17 0 -3.843532 0.132408 1.368443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458801 0.000000 3 H 1.098302 2.142383 0.000000 4 H 2.148158 1.096136 2.431784 0.000000 5 C 2.489161 1.337744 3.310510 2.117318 0.000000 6 H 2.863008 2.172260 3.766135 3.125517 1.084381 7 C 1.337052 2.524207 2.089945 3.337231 3.182963 8 H 2.138454 3.509852 2.449651 4.227919 4.236097 9 Cl 4.059322 2.656414 4.737322 2.803487 1.729151 10 Cl 2.702673 3.230511 3.691202 4.138576 3.305569 6 7 8 9 10 6 H 0.000000 7 C 3.179609 0.000000 8 H 4.170425 1.089258 0.000000 9 Cl 2.376642 4.856389 5.924038 0.000000 10 Cl 2.990817 1.715884 2.359261 4.805676 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 0.927410 1.440017 0.040218 2 6 0 -0.449541 1.025642 -0.205547 3 1 0 1.038659 2.528477 0.135849 4 1 0 -0.987035 1.676155 -0.905152 5 6 0 -1.063723 -0.018788 0.361466 6 1 0 -0.659312 -0.688111 1.112693 7 6 0 2.030413 0.688875 0.123147 8 1 0 3.021485 1.100547 0.309650 9 17 0 -2.706813 -0.366174 -0.050287 10 17 0 2.054981 -1.012152 -0.100815 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0937235 1.0183504 0.8627915 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 132.3406175531 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010049 0.001420 -0.001047 Ang= 1.17 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) = 0.191640563095E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0011 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 -0.001194474 -0.003813945 -0.001127268 2 6 -0.001340242 -0.000169664 0.004733373 3 1 0.002111912 -0.000164772 -0.001125188 4 1 -0.001102778 0.001689838 -0.000138955 5 6 0.001332125 0.000809196 -0.004424681 6 1 -0.002770176 -0.001448016 -0.000459141 7 6 0.001699457 0.003250088 -0.000503165 8 1 -0.000361406 -0.000561827 -0.000665747 9 17 0.000099918 -0.000361888 0.000392456 10 17 0.001525664 0.000770991 0.003318317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004733373 RMS 0.001933293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009910754 RMS 0.003390895 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.39D-04 DEPred=-4.75D-04 R=-2.93D-01 Trust test=-2.93D-01 RLast= 6.14D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62183. Iteration 1 RMS(Cart)= 0.11532987 RMS(Int)= 0.00536513 Iteration 2 RMS(Cart)= 0.00767590 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75673 -0.00041 -0.00165 0.00000 -0.00165 2.75508 R2 2.07549 0.00201 0.00212 0.00000 0.00212 2.07761 R3 2.52666 -0.00462 -0.00079 0.00000 -0.00079 2.52588 R4 2.07140 0.00151 0.00213 0.00000 0.00213 2.07353 R5 2.52797 -0.00411 0.00359 0.00000 0.00359 2.53155 R6 2.04918 0.00132 0.00038 0.00000 0.00038 2.04956 R7 3.26762 0.00005 0.00306 0.00000 0.00306 3.27068 R8 2.05840 0.00091 0.00146 0.00000 0.00146 2.05985 R9 3.24255 0.00130 -0.00022 0.00000 -0.00022 3.24233 A1 1.97337 0.00462 -0.00213 0.00000 -0.00211 1.97125 A2 2.25175 -0.00991 0.00787 0.00000 0.00789 2.25964 A3 2.05759 0.00531 -0.00547 0.00000 -0.00546 2.05213 A4 1.98427 0.00366 -0.00419 0.00000 -0.00418 1.98009 A5 2.19410 -0.00726 0.01016 0.00000 0.01017 2.20427 A6 2.10451 0.00362 -0.00583 0.00000 -0.00582 2.09869 A7 2.21970 -0.00243 0.00820 0.00000 0.00821 2.22792 A8 2.08540 0.00212 -0.00108 0.00000 -0.00106 2.08433 A9 1.97724 0.00038 -0.00672 0.00000 -0.00670 1.97053 A10 2.15183 0.00367 -0.00191 0.00000 -0.00190 2.14993 A11 2.16596 -0.00678 0.00434 0.00000 0.00435 2.17031 A12 1.96491 0.00317 -0.00220 0.00000 -0.00219 1.96272 D1 0.70749 -0.00003 -0.17849 0.00000 -0.17849 0.52899 D2 -2.40753 -0.00087 -0.18679 0.00000 -0.18679 -2.59433 D3 -2.39981 -0.00077 -0.19271 0.00000 -0.19270 -2.59251 D4 0.76836 -0.00161 -0.20101 0.00000 -0.20100 0.56735 D5 3.13908 0.00025 0.00527 0.00000 0.00527 -3.13883 D6 0.03368 -0.00185 -0.00620 0.00000 -0.00620 0.02748 D7 0.03320 -0.00049 -0.00956 0.00000 -0.00956 0.02364 D8 -3.07221 -0.00258 -0.02103 0.00000 -0.02103 -3.09324 D9 0.04877 -0.00161 -0.00688 0.00000 -0.00687 0.04190 D10 -3.14025 0.00030 0.00775 0.00000 0.00775 -3.13250 D11 -3.06455 -0.00249 -0.01573 0.00000 -0.01573 -3.08029 D12 0.02961 -0.00057 -0.00111 0.00000 -0.00111 0.02851 Item Value Threshold Converged? Maximum Force 0.009911 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.360843 0.001800 NO RMS Displacement 0.115589 0.001200 NO Predicted change in Energy=-6.979735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892351 1.583089 0.173718 2 6 0 -1.530333 2.420176 1.311163 3 1 0 -1.373758 1.870421 -0.752153 4 1 0 -1.264634 3.447130 1.030525 5 6 0 -1.483222 2.037600 2.594149 6 1 0 -1.667609 1.047859 2.997547 7 6 0 -2.755668 0.564717 0.108934 8 1 0 -2.947403 0.002382 -0.804947 9 17 0 -1.040978 3.188428 3.808881 10 17 0 -3.707126 0.016774 1.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457927 0.000000 3 H 1.099425 2.141032 0.000000 4 H 2.145413 1.097264 2.382406 0.000000 5 C 2.496488 1.339641 3.352263 2.116477 0.000000 6 H 2.882879 2.178530 3.850091 3.128589 1.084581 7 C 1.336636 2.527752 2.087105 3.373547 3.156707 8 H 2.137651 3.511657 2.443095 4.250524 4.223718 9 Cl 4.064033 2.658623 4.759298 2.799324 1.730768 10 Cl 2.705265 3.244730 3.692024 4.229730 3.223475 6 7 8 9 10 6 H 0.000000 7 C 3.124321 0.000000 8 H 4.146065 1.090028 0.000000 9 Cl 2.373387 4.849086 5.922226 0.000000 10 Cl 2.772748 1.715767 2.358124 4.779037 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 0.935861 1.452739 0.037443 2 6 0 -0.457202 1.063243 -0.144819 3 1 0 1.069306 2.540866 0.120550 4 1 0 -1.054307 1.813782 -0.677872 5 6 0 -1.026656 -0.070095 0.286346 6 1 0 -0.567539 -0.863183 0.866468 7 6 0 2.031339 0.688909 0.093018 8 1 0 3.033530 1.092758 0.236825 9 17 0 -2.701332 -0.358580 -0.041976 10 17 0 2.031859 -1.017479 -0.086135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0683715 1.0323446 0.8662970 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 132.4931474939 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002712 0.000373 -0.000087 Ang= 0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007479 -0.001077 0.000963 Ang= -0.87 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) = 0.189043650597E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0011 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 0.000339509 -0.002907562 -0.000229433 2 6 -0.001430461 -0.000365510 0.005785262 3 1 0.001393247 0.000067679 -0.001156744 4 1 -0.000651073 0.001357326 0.000234680 5 6 0.000717413 0.001336874 -0.005217638 6 1 -0.001798087 -0.001239895 -0.000799794 7 6 0.000897183 0.001759902 -0.000749174 8 1 -0.000488398 -0.000313205 -0.000500701 9 17 0.000092690 -0.000544009 -0.000232120 10 17 0.000927979 0.000848402 0.002865661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785262 RMS 0.001825869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008619330 RMS 0.003000433 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.01426 0.01601 0.02013 0.02688 Eigenvalues --- 0.02860 0.04048 0.13526 0.15882 0.16076 Eigenvalues --- 0.16414 0.21154 0.21903 0.22175 0.27662 Eigenvalues --- 0.29301 0.32245 0.36557 0.37200 0.37259 Eigenvalues --- 0.37630 0.57276 0.68350 1.25799 RFO step: Lambda=-4.65359715D-04 EMin= 2.55323019D-03 Quartic linear search produced a step of 0.03626. Iteration 1 RMS(Cart)= 0.03351846 RMS(Int)= 0.00054201 Iteration 2 RMS(Cart)= 0.00086428 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75508 -0.00063 0.00004 0.00598 0.00602 2.76110 R2 2.07761 0.00165 -0.00005 0.00112 0.00108 2.07869 R3 2.52588 -0.00269 0.00002 -0.00076 -0.00074 2.52513 R4 2.07353 0.00105 -0.00005 0.00051 0.00046 2.07399 R5 2.53155 -0.00589 -0.00008 -0.01190 -0.01198 2.51957 R6 2.04956 0.00114 -0.00001 0.00148 0.00147 2.05103 R7 3.27068 -0.00050 -0.00007 -0.00581 -0.00588 3.26480 R8 2.05985 0.00067 -0.00003 -0.00100 -0.00103 2.05882 R9 3.24233 0.00142 0.00000 0.00363 0.00363 3.24596 A1 1.97125 0.00415 0.00005 0.00194 0.00198 1.97323 A2 2.25964 -0.00862 -0.00017 -0.00849 -0.00867 2.25097 A3 2.05213 0.00447 0.00012 0.00643 0.00654 2.05867 A4 1.98009 0.00380 0.00009 0.00780 0.00786 1.98795 A5 2.20427 -0.00677 -0.00022 -0.01294 -0.01319 2.19107 A6 2.09869 0.00297 0.00013 0.00537 0.00547 2.10416 A7 2.22792 -0.00224 -0.00018 -0.01099 -0.01117 2.21675 A8 2.08433 0.00147 0.00002 0.00279 0.00282 2.08715 A9 1.97053 0.00079 0.00015 0.00823 0.00838 1.97892 A10 2.14993 0.00321 0.00004 0.00472 0.00475 2.15468 A11 2.17031 -0.00589 -0.00010 -0.00492 -0.00504 2.16527 A12 1.96272 0.00269 0.00005 0.00044 0.00047 1.96318 D1 0.52899 0.00003 0.00394 0.06473 0.06868 0.59767 D2 -2.59433 -0.00036 0.00412 0.04934 0.05347 -2.54086 D3 -2.59251 -0.00016 0.00425 0.07212 0.07637 -2.51615 D4 0.56735 -0.00055 0.00443 0.05673 0.06116 0.62851 D5 -3.13883 -0.00017 -0.00012 -0.01236 -0.01248 3.13188 D6 0.02748 -0.00107 0.00014 -0.02548 -0.02535 0.00214 D7 0.02364 -0.00036 0.00021 -0.00463 -0.00442 0.01922 D8 -3.09324 -0.00125 0.00046 -0.01775 -0.01728 -3.11052 D9 0.04190 -0.00091 0.00015 -0.01239 -0.01224 0.02966 D10 -3.13250 -0.00016 -0.00017 -0.01067 -0.01084 3.13985 D11 -3.08029 -0.00132 0.00035 -0.02874 -0.02839 -3.10867 D12 0.02851 -0.00058 0.00002 -0.02702 -0.02699 0.00151 Item Value Threshold Converged? Maximum Force 0.008619 0.000450 NO RMS Force 0.003000 0.000300 NO Maximum Displacement 0.101118 0.001800 NO RMS Displacement 0.033386 0.001200 NO Predicted change in Energy=-2.378224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878960 1.575973 0.174826 2 6 0 -1.536136 2.427566 1.311537 3 1 0 -1.335408 1.843501 -0.743307 4 1 0 -1.318144 3.467848 1.038010 5 6 0 -1.473980 2.033905 2.583881 6 1 0 -1.639644 1.031857 2.966582 7 6 0 -2.758762 0.572211 0.111925 8 1 0 -2.950715 -0.002325 -0.793630 9 17 0 -1.048507 3.174460 3.809813 10 17 0 -3.722828 0.053580 1.435576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461113 0.000000 3 H 1.099995 2.145648 0.000000 4 H 2.153786 1.097509 2.410787 0.000000 5 C 2.485408 1.333301 3.335511 2.114284 0.000000 6 H 2.854336 2.167462 3.809803 3.123589 1.085359 7 C 1.336243 2.525118 2.091300 3.364183 3.146073 8 H 2.139531 3.512425 2.453329 4.249976 4.211242 9 Cl 4.056839 2.652738 4.752333 2.800299 1.727659 10 Cl 2.703150 3.229987 3.694743 4.194972 3.208988 6 7 8 9 10 6 H 0.000000 7 C 3.100446 0.000000 8 H 4.114321 1.089481 0.000000 9 Cl 2.377231 4.834361 5.907796 0.000000 10 Cl 2.764174 1.717688 2.359798 4.746460 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 0.939767 1.454808 0.044991 2 6 0 -0.452514 1.063699 -0.163424 3 1 0 1.071248 2.542198 0.146408 4 1 0 -1.033536 1.784752 -0.752508 5 6 0 -1.021780 -0.050510 0.297192 6 1 0 -0.557153 -0.816328 0.910094 7 6 0 2.030539 0.684595 0.095326 8 1 0 3.035675 1.076091 0.248298 9 17 0 -2.687800 -0.359431 -0.040072 10 17 0 2.011782 -1.023056 -0.089152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0402803 1.0433913 0.8743317 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 132.6479414645 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001773 -0.000083 0.001218 Ang= 0.25 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) = 0.185776763141E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0011 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 0.000343033 -0.001041623 -0.000360919 2 6 -0.003045179 0.001098192 -0.002756362 3 1 0.000942578 -0.000035690 -0.000606726 4 1 -0.000023882 0.000631459 -0.000490610 5 6 0.000964830 -0.001681750 0.001328769 6 1 -0.001104673 -0.001175979 0.000249329 7 6 0.001440670 0.001163919 -0.000087716 8 1 -0.000454437 -0.000267487 -0.000581868 9 17 0.000192297 0.000188274 0.001206885 10 17 0.000744763 0.001120685 0.002099219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045179 RMS 0.001173293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007276701 RMS 0.002367429 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 DE= -3.27D-04 DEPred=-2.38D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 4.2426D-01 4.3408D-01 Trust test= 1.37D+00 RLast= 1.45D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.01406 0.01654 0.02071 0.02622 Eigenvalues --- 0.02891 0.04004 0.13462 0.15673 0.16052 Eigenvalues --- 0.16627 0.20832 0.21809 0.22259 0.27346 Eigenvalues --- 0.28740 0.32892 0.36369 0.36975 0.37270 Eigenvalues --- 0.38486 0.51432 0.67104 1.03472 RFO step: Lambda=-3.56908413D-04 EMin= 1.99604234D-03 Quartic linear search produced a step of 0.67082. Iteration 1 RMS(Cart)= 0.06120332 RMS(Int)= 0.00167112 Iteration 2 RMS(Cart)= 0.00242137 RMS(Int)= 0.00003650 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00003646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76110 -0.00161 0.00404 -0.00285 0.00119 2.76229 R2 2.07869 0.00096 0.00072 -0.00001 0.00072 2.07941 R3 2.52513 -0.00272 -0.00050 -0.00281 -0.00331 2.52182 R4 2.07399 0.00072 0.00031 -0.00036 -0.00005 2.07394 R5 2.51957 0.00345 -0.00804 0.00825 0.00021 2.51978 R6 2.05103 0.00134 0.00099 0.00348 0.00446 2.05550 R7 3.26480 0.00103 -0.00394 -0.00325 -0.00719 3.25761 R8 2.05882 0.00070 -0.00069 0.00065 -0.00004 2.05878 R9 3.24596 0.00086 0.00244 -0.00029 0.00215 3.24811 A1 1.97323 0.00351 0.00133 0.00257 0.00385 1.97709 A2 2.25097 -0.00728 -0.00582 -0.01305 -0.01891 2.23205 A3 2.05867 0.00378 0.00439 0.01098 0.01532 2.07400 A4 1.98795 0.00195 0.00527 -0.00073 0.00452 1.99247 A5 2.19107 -0.00460 -0.00885 -0.01090 -0.01978 2.17129 A6 2.10416 0.00265 0.00367 0.01162 0.01527 2.11942 A7 2.21675 -0.00121 -0.00749 -0.00725 -0.01483 2.20191 A8 2.08715 0.00174 0.00189 0.00691 0.00871 2.09586 A9 1.97892 -0.00051 0.00562 0.00095 0.00649 1.98540 A10 2.15468 0.00273 0.00318 0.00599 0.00913 2.16381 A11 2.16527 -0.00511 -0.00338 -0.00793 -0.01136 2.15392 A12 1.96318 0.00239 0.00031 0.00200 0.00227 1.96546 D1 0.59767 -0.00009 0.04607 0.07938 0.12541 0.72308 D2 -2.54086 -0.00001 0.03587 0.08300 0.11886 -2.42200 D3 -2.51615 -0.00037 0.05123 0.05686 0.10810 -2.40805 D4 0.62851 -0.00030 0.04102 0.06048 0.10155 0.73006 D5 3.13188 -0.00013 -0.00837 -0.00039 -0.00874 3.12314 D6 0.00214 -0.00035 -0.01700 -0.00733 -0.02431 -0.02217 D7 0.01922 -0.00041 -0.00296 -0.02371 -0.02670 -0.00748 D8 -3.11052 -0.00064 -0.01159 -0.03066 -0.04227 3.13039 D9 0.02966 -0.00075 -0.00821 -0.01512 -0.02332 0.00634 D10 3.13985 -0.00003 -0.00727 0.01067 0.00342 -3.13992 D11 -3.10867 -0.00067 -0.01904 -0.01125 -0.03030 -3.13898 D12 0.00151 0.00005 -0.01811 0.01455 -0.00357 -0.00205 Item Value Threshold Converged? Maximum Force 0.007277 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.169227 0.001800 NO RMS Displacement 0.060882 0.001200 NO Predicted change in Energy=-2.462927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863922 1.571164 0.172479 2 6 0 -1.552362 2.439954 1.305979 3 1 0 -1.266927 1.795372 -0.724266 4 1 0 -1.407695 3.494192 1.037434 5 6 0 -1.449268 2.023485 2.568482 6 1 0 -1.574577 1.001604 2.919474 7 6 0 -2.764886 0.588308 0.116604 8 1 0 -2.956897 -0.011840 -0.772146 9 17 0 -1.078534 3.147632 3.821685 10 17 0 -3.748015 0.128705 1.449488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461742 0.000000 3 H 1.100374 2.149152 0.000000 4 H 2.157389 1.097480 2.451406 0.000000 5 C 2.473331 1.333412 3.305673 2.123397 0.000000 6 H 2.820301 2.161645 3.741865 3.127765 1.087722 7 C 1.334491 2.512652 2.099512 3.336774 3.130861 8 H 2.143085 3.507509 2.474734 4.238734 4.192290 9 Cl 4.052011 2.655955 4.746554 2.824979 1.723852 10 Cl 2.694670 3.191137 3.695779 4.119877 3.182229 6 7 8 9 10 6 H 0.000000 7 C 3.073065 0.000000 8 H 4.070127 1.089460 0.000000 9 Cl 2.380227 4.808487 5.883349 0.000000 10 Cl 2.765257 1.718823 2.362473 4.676256 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 0.958236 1.457964 0.049025 2 6 0 -0.429482 1.070412 -0.197413 3 1 0 1.087961 2.540875 0.194968 4 1 0 -0.971899 1.746513 -0.870566 5 6 0 -1.016229 -0.005087 0.328912 6 1 0 -0.554437 -0.722621 1.003473 7 6 0 2.032816 0.668360 0.100689 8 1 0 3.046012 1.029533 0.273638 9 17 0 -2.662579 -0.358784 -0.040003 10 17 0 1.963774 -1.037933 -0.094632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9663943 1.0663591 0.8906930 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 132.8945205156 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003548 -0.000033 0.003988 Ang= 0.61 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) = 0.182871988147E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0011 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 0.002367967 -0.000438513 -0.001231209 2 6 -0.002842649 0.001653262 -0.001849742 3 1 -0.000451708 0.000293806 -0.000495365 4 1 0.000482982 -0.000063157 0.000113810 5 6 -0.000717469 -0.002084818 0.000605834 6 1 0.000163872 -0.000394921 0.000618470 7 6 0.000961699 -0.000806011 -0.000514385 8 1 -0.000330125 0.000015913 -0.000441260 9 17 0.000665425 0.000765993 0.001534681 10 17 -0.000299994 0.001058445 0.001659166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842649 RMS 0.001119843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004601531 RMS 0.001472289 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.90D-04 DEPred=-2.46D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 7.1352D-01 7.2500D-01 Trust test= 1.18D+00 RLast= 2.42D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.01364 0.01668 0.02029 0.02500 Eigenvalues --- 0.02856 0.05331 0.13967 0.15217 0.16038 Eigenvalues --- 0.16574 0.20713 0.21850 0.22259 0.25205 Eigenvalues --- 0.28051 0.33199 0.34726 0.36783 0.37262 Eigenvalues --- 0.37898 0.42665 0.64573 1.00238 RFO step: Lambda=-2.06575543D-04 EMin= 2.11233552D-03 Quartic linear search produced a step of 0.28425. Iteration 1 RMS(Cart)= 0.01900144 RMS(Int)= 0.00018935 Iteration 2 RMS(Cart)= 0.00026323 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76229 0.00024 0.00034 0.00325 0.00359 2.76588 R2 2.07941 0.00022 0.00020 0.00332 0.00352 2.08293 R3 2.52182 -0.00045 -0.00094 0.00170 0.00075 2.52258 R4 2.07394 -0.00002 -0.00002 0.00131 0.00129 2.07523 R5 2.51978 0.00316 0.00006 -0.00431 -0.00425 2.51554 R6 2.05550 0.00055 0.00127 0.00251 0.00378 2.05928 R7 3.25761 0.00176 -0.00204 0.00093 -0.00112 3.25649 R8 2.05878 0.00041 -0.00001 0.00138 0.00137 2.06015 R9 3.24811 0.00118 0.00061 0.00701 0.00762 3.25572 A1 1.97709 0.00255 0.00110 0.00464 0.00571 1.98279 A2 2.23205 -0.00460 -0.00538 -0.00993 -0.01533 2.21672 A3 2.07400 0.00205 0.00436 0.00515 0.00948 2.08348 A4 1.99247 0.00104 0.00128 0.00402 0.00524 1.99771 A5 2.17129 -0.00171 -0.00562 -0.00161 -0.00729 2.16400 A6 2.11942 0.00067 0.00434 -0.00234 0.00194 2.12136 A7 2.20191 0.00019 -0.00422 0.00583 0.00158 2.20349 A8 2.09586 0.00063 0.00248 0.00059 0.00304 2.09890 A9 1.98540 -0.00082 0.00184 -0.00644 -0.00462 1.98079 A10 2.16381 0.00168 0.00260 0.00956 0.01210 2.17591 A11 2.15392 -0.00336 -0.00323 -0.00919 -0.01247 2.14144 A12 1.96546 0.00168 0.00065 -0.00030 0.00028 1.96574 D1 0.72308 -0.00053 0.03565 -0.04322 -0.00758 0.71550 D2 -2.42200 -0.00011 0.03379 -0.02203 0.01176 -2.41024 D3 -2.40805 -0.00021 0.03073 -0.02749 0.00323 -2.40482 D4 0.73006 0.00022 0.02886 -0.00631 0.02257 0.75262 D5 3.12314 -0.00048 -0.00248 -0.02225 -0.02473 3.09841 D6 -0.02217 0.00040 -0.00691 0.00184 -0.00507 -0.02725 D7 -0.00748 -0.00014 -0.00759 -0.00575 -0.01334 -0.02082 D8 3.13039 0.00074 -0.01202 0.01834 0.00632 3.13671 D9 0.00634 -0.00011 -0.00663 -0.02681 -0.03343 -0.02709 D10 -3.13992 -0.00066 0.00097 -0.03408 -0.03310 3.11017 D11 -3.13898 0.00034 -0.00861 -0.00415 -0.01277 3.13144 D12 -0.00205 -0.00021 -0.00101 -0.01142 -0.01244 -0.01449 Item Value Threshold Converged? Maximum Force 0.004602 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.045191 0.001800 NO RMS Displacement 0.018989 0.001200 NO Predicted change in Energy=-1.188873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853080 1.569750 0.166570 2 6 0 -1.565040 2.445000 1.303768 3 1 0 -1.251957 1.797258 -0.728874 4 1 0 -1.424048 3.501659 1.040033 5 6 0 -1.458329 2.020781 2.561008 6 1 0 -1.591016 0.996669 2.908979 7 6 0 -2.753137 0.585124 0.118186 8 1 0 -2.963489 -0.020012 -0.763895 9 17 0 -1.070188 3.129728 3.821647 10 17 0 -3.732798 0.152619 1.467791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463643 0.000000 3 H 1.102238 2.156206 0.000000 4 H 2.163164 1.098164 2.462444 0.000000 5 C 2.468317 1.331165 3.303918 2.123097 0.000000 6 H 2.813878 2.162184 3.740305 3.129827 1.089723 7 C 1.334890 2.505258 2.107207 3.335035 3.115287 8 H 2.150841 3.508158 2.496605 4.245728 4.181545 9 Cl 4.050437 2.655832 4.745077 2.828592 1.723261 10 Cl 2.689754 3.159286 3.699290 4.090156 3.139803 6 7 8 9 10 6 H 0.000000 7 C 3.050970 0.000000 8 H 4.050595 1.090186 0.000000 9 Cl 2.377849 4.798224 5.876448 0.000000 10 Cl 2.716003 1.722855 2.366867 4.636088 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 0.970091 1.462234 0.055633 2 6 0 -0.413367 1.068450 -0.214976 3 1 0 1.099547 2.546920 0.202689 4 1 0 -0.953593 1.742361 -0.893182 5 6 0 -1.000208 -0.001377 0.317084 6 1 0 -0.536594 -0.723383 0.988848 7 6 0 2.036823 0.661774 0.112901 8 1 0 3.059051 1.001799 0.280044 9 17 0 -2.651276 -0.349949 -0.032345 10 17 0 1.931955 -1.045003 -0.097199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9517203 1.0809966 0.9005576 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 133.0694480762 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000162 -0.000295 0.002710 Ang= 0.31 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) = 0.181925730961E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0011 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 0.000824401 0.000536232 -0.001593650 2 6 -0.000733921 0.001794459 -0.005429890 3 1 -0.001180322 -0.000298018 0.000859650 4 1 0.000247415 -0.000671827 -0.000038499 5 6 -0.000737515 -0.003620114 0.003828775 6 1 0.000885445 0.000255336 0.000331858 7 6 -0.000177493 -0.000114873 -0.000354697 8 1 0.000647797 0.000181377 0.000404854 9 17 0.000339189 0.001358250 0.001853836 10 17 -0.000114996 0.000579177 0.000137763 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429890 RMS 0.001584335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006358954 RMS 0.001291668 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -9.46D-05 DEPred=-1.19D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 1.2000D+00 2.1214D-01 Trust test= 7.96D-01 RLast= 7.07D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.01543 0.01726 0.02159 0.02787 Eigenvalues --- 0.03298 0.04974 0.13991 0.15506 0.16033 Eigenvalues --- 0.16536 0.20756 0.22167 0.22238 0.23356 Eigenvalues --- 0.27996 0.31851 0.35959 0.36754 0.37262 Eigenvalues --- 0.38097 0.40547 0.63207 1.05678 RFO step: Lambda=-1.16310999D-04 EMin= 1.90570036D-03 Quartic linear search produced a step of -0.17169. Iteration 1 RMS(Cart)= 0.03967413 RMS(Int)= 0.00067694 Iteration 2 RMS(Cart)= 0.00084391 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76588 -0.00010 -0.00062 0.00247 0.00185 2.76774 R2 2.08293 -0.00140 -0.00060 -0.00277 -0.00338 2.07955 R3 2.52258 -0.00072 -0.00013 -0.00166 -0.00179 2.52079 R4 2.07523 -0.00061 -0.00022 -0.00198 -0.00221 2.07302 R5 2.51554 0.00636 0.00073 0.00402 0.00475 2.52029 R6 2.05928 -0.00024 -0.00065 0.00083 0.00018 2.05946 R7 3.25649 0.00231 0.00019 0.00150 0.00169 3.25819 R8 2.06015 -0.00055 -0.00024 -0.00132 -0.00156 2.05859 R9 3.25572 0.00003 -0.00131 0.00197 0.00066 3.25639 A1 1.98279 0.00090 -0.00098 0.00549 0.00451 1.98731 A2 2.21672 -0.00108 0.00263 -0.01339 -0.01075 2.20597 A3 2.08348 0.00018 -0.00163 0.00790 0.00627 2.08975 A4 1.99771 -0.00035 -0.00090 0.00240 0.00149 1.99920 A5 2.16400 0.00042 0.00125 -0.00748 -0.00624 2.15776 A6 2.12136 -0.00007 -0.00033 0.00520 0.00485 2.12621 A7 2.20349 0.00053 -0.00027 -0.00332 -0.00359 2.19991 A8 2.09890 0.00008 -0.00052 0.00233 0.00180 2.10070 A9 1.98079 -0.00061 0.00079 0.00098 0.00178 1.98256 A10 2.17591 0.00002 -0.00208 0.00448 0.00240 2.17830 A11 2.14144 -0.00073 0.00214 -0.00831 -0.00617 2.13527 A12 1.96574 0.00070 -0.00005 0.00390 0.00385 1.96959 D1 0.71550 0.00014 0.00130 0.06961 0.07090 0.78641 D2 -2.41024 0.00020 -0.00202 0.06141 0.05940 -2.35084 D3 -2.40482 0.00021 -0.00055 0.06938 0.06883 -2.33600 D4 0.75262 0.00026 -0.00387 0.06119 0.05732 0.80994 D5 3.09841 0.00035 0.00425 0.00233 0.00658 3.10499 D6 -0.02725 0.00055 0.00087 -0.00337 -0.00250 -0.02974 D7 -0.02082 0.00041 0.00229 0.00214 0.00443 -0.01639 D8 3.13671 0.00060 -0.00109 -0.00356 -0.00465 3.13206 D9 -0.02709 0.00061 0.00574 0.00904 0.01478 -0.01231 D10 3.11017 0.00022 0.00568 0.00689 0.01258 3.12274 D11 3.13144 0.00067 0.00219 0.00032 0.00250 3.13394 D12 -0.01449 0.00028 0.00214 -0.00183 0.00030 -0.01420 Item Value Threshold Converged? Maximum Force 0.006359 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.120933 0.001800 NO RMS Displacement 0.039656 0.001200 NO Predicted change in Energy=-6.325265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844748 1.563780 0.165098 2 6 0 -1.572708 2.445782 1.302283 3 1 0 -1.220987 1.770257 -0.717669 4 1 0 -1.478861 3.507609 1.043210 5 6 0 -1.441010 2.013778 2.557163 6 1 0 -1.527022 0.980219 2.891923 7 6 0 -2.759561 0.594155 0.116643 8 1 0 -2.962498 -0.026271 -0.755478 9 17 0 -1.093283 3.124468 3.829237 10 17 0 -3.762403 0.204798 1.462803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464623 0.000000 3 H 1.100450 2.158760 0.000000 4 H 2.164122 1.096997 2.487084 0.000000 5 C 2.467282 1.333678 3.291237 2.127209 0.000000 6 H 2.806611 2.162618 3.707691 3.131734 1.089819 7 C 1.333942 2.498576 2.108674 3.314654 3.116094 8 H 2.150601 3.503846 2.502359 4.233764 4.177357 9 Cl 4.052945 2.660068 4.746004 2.838558 1.724157 10 Cl 2.684822 3.137282 3.696474 4.037224 3.139888 6 7 8 9 10 6 H 0.000000 7 C 3.061107 0.000000 8 H 4.046869 1.089361 0.000000 9 Cl 2.380019 4.791901 5.868622 0.000000 10 Cl 2.764162 1.723206 2.369391 4.609629 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 0.982004 1.461784 0.054338 2 6 0 -0.398738 1.065873 -0.231895 3 1 0 1.112059 2.543550 0.208797 4 1 0 -0.912164 1.700443 -0.964777 5 6 0 -1.003366 0.025813 0.343777 6 1 0 -0.558669 -0.651735 1.072391 7 6 0 2.040605 0.652555 0.116894 8 1 0 3.063399 0.979669 0.300192 9 17 0 -2.643096 -0.348443 -0.035612 10 17 0 1.912057 -1.052032 -0.100582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9221239 1.0882771 0.9067604 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 133.1173733941 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002928 0.000205 0.002249 Ang= 0.42 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) = 0.181248318618E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0011 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 0.001609594 0.001121624 -0.000786209 2 6 -0.001107365 0.000683249 -0.001857338 3 1 -0.000934257 0.000010690 0.000378654 4 1 0.000524235 -0.000439684 0.000081973 5 6 -0.000470169 -0.002145570 0.000728246 6 1 0.000476975 0.000477486 0.000256509 7 6 -0.000358989 -0.001064177 -0.000114909 8 1 0.000251872 0.000134165 0.000178711 9 17 0.000218522 0.000800715 0.000992250 10 17 -0.000210418 0.000421502 0.000142111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145570 RMS 0.000822205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163406 RMS 0.000579853 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.77D-05 DEPred=-6.33D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.2000D+00 3.9597D-01 Trust test= 1.07D+00 RLast= 1.32D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 0 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.01611 0.01759 0.02163 0.02804 Eigenvalues --- 0.03110 0.04927 0.13681 0.14903 0.15995 Eigenvalues --- 0.16363 0.17769 0.21277 0.22221 0.22407 Eigenvalues --- 0.27825 0.30291 0.35860 0.36645 0.37264 Eigenvalues --- 0.37570 0.39716 0.63974 0.88225 RFO step: Lambda=-4.97933904D-05 EMin= 3.30455190D-03 Quartic linear search produced a step of 0.08576. Iteration 1 RMS(Cart)= 0.00854430 RMS(Int)= 0.00003349 Iteration 2 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76774 -0.00029 0.00016 -0.00071 -0.00055 2.76718 R2 2.07955 -0.00083 -0.00029 -0.00197 -0.00226 2.07729 R3 2.52079 0.00058 -0.00015 0.00111 0.00096 2.52174 R4 2.07302 -0.00040 -0.00019 -0.00094 -0.00113 2.07190 R5 2.52029 0.00216 0.00041 0.00218 0.00259 2.52288 R6 2.05946 -0.00041 0.00002 -0.00102 -0.00100 2.05846 R7 3.25819 0.00129 0.00015 0.00342 0.00357 3.26175 R8 2.05859 -0.00027 -0.00013 -0.00064 -0.00078 2.05782 R9 3.25639 0.00014 0.00006 0.00073 0.00078 3.25717 A1 1.98731 0.00068 0.00039 0.00300 0.00339 1.99070 A2 2.20597 -0.00087 -0.00092 -0.00351 -0.00443 2.20154 A3 2.08975 0.00019 0.00054 0.00049 0.00103 2.09078 A4 1.99920 -0.00002 0.00013 0.00042 0.00054 1.99974 A5 2.15776 0.00019 -0.00054 0.00116 0.00062 2.15838 A6 2.12621 -0.00017 0.00042 -0.00160 -0.00119 2.12503 A7 2.19991 0.00058 -0.00031 0.00406 0.00375 2.20366 A8 2.10070 -0.00021 0.00015 -0.00147 -0.00132 2.09938 A9 1.98256 -0.00037 0.00015 -0.00260 -0.00245 1.98011 A10 2.17830 0.00010 0.00021 0.00065 0.00086 2.17916 A11 2.13527 -0.00052 -0.00053 -0.00203 -0.00257 2.13270 A12 1.96959 0.00041 0.00033 0.00136 0.00169 1.97128 D1 0.78641 -0.00024 0.00608 -0.02498 -0.01890 0.76751 D2 -2.35084 0.00001 0.00509 -0.01878 -0.01368 -2.36452 D3 -2.33600 -0.00014 0.00590 -0.02432 -0.01842 -2.35442 D4 0.80994 0.00011 0.00492 -0.01812 -0.01321 0.79674 D5 3.10499 0.00007 0.00056 0.00566 0.00623 3.11122 D6 -0.02974 0.00047 -0.00021 0.01011 0.00990 -0.01984 D7 -0.01639 0.00017 0.00038 0.00633 0.00671 -0.00968 D8 3.13206 0.00057 -0.00040 0.01078 0.01038 -3.14074 D9 -0.01231 0.00017 0.00127 0.00420 0.00546 -0.00684 D10 3.12274 -0.00007 0.00108 0.00159 0.00267 3.12542 D11 3.13394 0.00044 0.00021 0.01083 0.01104 -3.13821 D12 -0.01420 0.00019 0.00003 0.00823 0.00825 -0.00595 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.021923 0.001800 NO RMS Displacement 0.008538 0.001200 NO Predicted change in Energy=-2.533037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844756 1.566703 0.160681 2 6 0 -1.572006 2.445190 1.300037 3 1 0 -1.229255 1.777719 -0.725317 4 1 0 -1.467260 3.505917 1.043168 5 6 0 -1.445793 2.010636 2.556057 6 1 0 -1.532048 0.978141 2.892306 7 6 0 -2.756335 0.593064 0.118158 8 1 0 -2.960360 -0.030971 -0.750614 9 17 0 -1.100133 3.121671 3.830950 10 17 0 -3.755138 0.210505 1.469789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464331 0.000000 3 H 1.099255 2.159873 0.000000 4 H 2.163756 1.096401 2.484120 0.000000 5 C 2.468618 1.335048 3.296749 2.127242 0.000000 6 H 2.811755 2.165445 3.717284 3.132597 1.089289 7 C 1.334449 2.495965 2.108750 3.316936 3.109723 8 H 2.151183 3.502009 2.503741 4.237520 4.170868 9 Cl 4.055029 2.661919 4.752099 2.837984 1.726045 10 Cl 2.683765 3.128690 3.695231 4.034369 3.123063 6 7 8 9 10 6 H 0.000000 7 C 3.056641 0.000000 8 H 4.040946 1.088950 0.000000 9 Cl 2.379564 4.787659 5.864326 0.000000 10 Cl 2.748627 1.723620 2.370691 4.593367 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 0.988899 1.464343 0.052230 2 6 0 -0.392926 1.070208 -0.229695 3 1 0 1.125692 2.545233 0.198271 4 1 0 -0.911327 1.710806 -0.952876 5 6 0 -0.996537 0.026598 0.343790 6 1 0 -0.554557 -0.653839 1.070568 7 6 0 2.042208 0.647729 0.118838 8 1 0 3.066686 0.967214 0.303732 9 17 0 -2.638724 -0.345602 -0.035578 10 17 0 1.898939 -1.055732 -0.101520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9068191 1.0942189 0.9102500 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 133.1666795309 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000312 -0.000157 0.001237 Ang= -0.15 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) = 0.180911413439E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0011 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 0.000882752 0.000525594 -0.000206339 2 6 -0.000338748 0.000123579 -0.000199347 3 1 -0.000520728 0.000017040 0.000153129 4 1 0.000255378 -0.000140992 0.000106335 5 6 -0.000333304 -0.000881499 -0.000273168 6 1 0.000324772 0.000399146 0.000144076 7 6 -0.000292303 -0.000575687 -0.000031470 8 1 0.000134941 0.000085241 0.000121108 9 17 0.000087816 0.000334269 0.000295208 10 17 -0.000200575 0.000113309 -0.000109532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882752 RMS 0.000348190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520311 RMS 0.000246610 Search for a local minimum. Step number 16 out of a maximum of 43 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 10 11 12 13 14 15 16 DE= -3.37D-05 DEPred=-2.53D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.2000D+00 1.2259D-01 Trust test= 1.33D+00 RLast= 4.09D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 0 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00304 0.01601 0.01734 0.02187 0.02388 Eigenvalues --- 0.02819 0.04599 0.12821 0.15627 0.16045 Eigenvalues --- 0.16637 0.20028 0.20987 0.22260 0.23650 Eigenvalues --- 0.27721 0.29824 0.36077 0.36887 0.37181 Eigenvalues --- 0.38076 0.38700 0.64414 0.93560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-5.70566530D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49138 -0.49138 Iteration 1 RMS(Cart)= 0.00597129 RMS(Int)= 0.00002196 Iteration 2 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76718 -0.00004 -0.00027 -0.00044 -0.00071 2.76647 R2 2.07729 -0.00041 -0.00111 -0.00043 -0.00154 2.07575 R3 2.52174 0.00052 0.00047 0.00059 0.00106 2.52281 R4 2.07190 -0.00014 -0.00055 0.00022 -0.00034 2.07156 R5 2.52288 0.00021 0.00127 -0.00092 0.00035 2.52323 R6 2.05846 -0.00036 -0.00049 -0.00103 -0.00152 2.05693 R7 3.26175 0.00045 0.00175 0.00126 0.00302 3.26477 R8 2.05782 -0.00017 -0.00038 -0.00024 -0.00062 2.05719 R9 3.25717 0.00001 0.00038 -0.00016 0.00022 3.25739 A1 1.99070 0.00009 0.00167 0.00051 0.00218 1.99287 A2 2.20154 0.00014 -0.00218 0.00088 -0.00130 2.20024 A3 2.09078 -0.00023 0.00051 -0.00147 -0.00096 2.08982 A4 1.99974 -0.00005 0.00026 0.00033 0.00058 2.00032 A5 2.15838 0.00034 0.00030 0.00113 0.00142 2.15980 A6 2.12503 -0.00029 -0.00058 -0.00150 -0.00209 2.12293 A7 2.20366 0.00049 0.00184 0.00278 0.00463 2.20828 A8 2.09938 -0.00034 -0.00065 -0.00159 -0.00224 2.09714 A9 1.98011 -0.00015 -0.00120 -0.00120 -0.00241 1.97771 A10 2.17916 -0.00017 0.00042 -0.00077 -0.00036 2.17880 A11 2.13270 0.00019 -0.00126 0.00087 -0.00040 2.13230 A12 1.97128 -0.00002 0.00083 -0.00012 0.00071 1.97199 D1 0.76751 -0.00010 -0.00929 -0.00012 -0.00941 0.75810 D2 -2.36452 0.00005 -0.00672 0.00515 -0.00157 -2.36609 D3 -2.35442 0.00002 -0.00905 0.00427 -0.00478 -2.35920 D4 0.79674 0.00018 -0.00649 0.00954 0.00306 0.79979 D5 3.11122 0.00000 0.00306 0.00185 0.00491 3.11613 D6 -0.01984 0.00028 0.00486 0.00511 0.00997 -0.00987 D7 -0.00968 0.00013 0.00330 0.00645 0.00974 0.00006 D8 -3.14074 0.00040 0.00510 0.00970 0.01480 -3.12594 D9 -0.00684 0.00012 0.00269 -0.00098 0.00171 -0.00513 D10 3.12542 -0.00008 0.00131 -0.00231 -0.00099 3.12442 D11 -3.13821 0.00029 0.00542 0.00465 0.01007 -3.12814 D12 -0.00595 0.00009 0.00405 0.00331 0.00736 0.00141 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.015821 0.001800 NO RMS Displacement 0.005971 0.001200 NO Predicted change in Energy=-1.153857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844847 1.566483 0.160357 2 6 0 -1.574464 2.443552 1.300883 3 1 0 -1.233863 1.780876 -0.726945 4 1 0 -1.466595 3.504177 1.045649 5 6 0 -1.444717 2.008698 2.556638 6 1 0 -1.523676 0.977691 2.896614 7 6 0 -2.755570 0.591292 0.117398 8 1 0 -2.955577 -0.035005 -0.750266 9 17 0 -1.100378 3.124153 3.830189 10 17 0 -3.763394 0.216657 1.464695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463953 0.000000 3 H 1.098440 2.160378 0.000000 4 H 2.163673 1.096224 2.483148 0.000000 5 C 2.469376 1.335235 3.298223 2.126034 0.000000 6 H 2.817256 2.167414 3.722805 3.132485 1.088482 7 C 1.335012 2.495299 2.107989 3.317832 3.110830 8 H 2.151213 3.501133 2.502452 4.238891 4.170735 9 Cl 4.055643 2.661835 4.752861 2.834113 1.727641 10 Cl 2.684054 3.126869 3.694400 4.032205 3.127301 6 7 8 9 10 6 H 0.000000 7 C 3.064459 0.000000 8 H 4.046682 1.088620 0.000000 9 Cl 2.378664 4.789558 5.865375 0.000000 10 Cl 2.765123 1.723737 2.371067 4.597907 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 0.988023 1.464249 0.050500 2 6 0 -0.392171 1.066095 -0.231807 3 1 0 1.125548 2.545508 0.186642 4 1 0 -0.912368 1.704112 -0.955711 5 6 0 -0.997668 0.026727 0.347795 6 1 0 -0.563251 -0.649039 1.082244 7 6 0 2.042149 0.648290 0.123214 8 1 0 3.065037 0.969179 0.312484 9 17 0 -2.640499 -0.345327 -0.036168 10 17 0 1.901854 -1.054786 -0.102884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9116984 1.0923014 0.9094090 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 133.1436876941 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000071 -0.000153 Ang= 0.04 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) = 0.180820783186E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0011 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 -0.000154206 -0.000045347 -0.000039287 2 6 0.000329650 -0.000009418 0.000145214 3 1 -0.000008605 -0.000050779 0.000055125 4 1 -0.000074266 0.000050226 0.000011873 5 6 -0.000140388 -0.000150157 -0.000094482 6 1 -0.000045268 0.000095096 -0.000084228 7 6 -0.000132798 0.000089886 0.000084873 8 1 0.000063925 0.000000251 0.000037825 9 17 -0.000006489 0.000023541 -0.000043785 10 17 0.000168444 -0.000003298 -0.000073130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329650 RMS 0.000102493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217656 RMS 0.000095150 Search for a local minimum. Step number 17 out of a maximum of 43 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 10 11 12 13 14 15 16 17 DE= -9.06D-06 DEPred=-1.15D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.2000D+00 8.3977D-02 Trust test= 7.85D-01 RLast= 2.80D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00292 0.01612 0.01852 0.02172 0.02378 Eigenvalues --- 0.02945 0.05238 0.12496 0.15493 0.16005 Eigenvalues --- 0.16550 0.17712 0.21164 0.22317 0.22524 Eigenvalues --- 0.27859 0.29316 0.35825 0.36596 0.37134 Eigenvalues --- 0.37587 0.38907 0.64576 0.92578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-7.73344778D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72228 0.44983 -0.17212 Iteration 1 RMS(Cart)= 0.00637630 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76647 -0.00003 0.00010 -0.00023 -0.00013 2.76634 R2 2.07575 -0.00006 0.00004 -0.00017 -0.00013 2.07562 R3 2.52281 -0.00013 -0.00013 0.00007 -0.00006 2.52275 R4 2.07156 0.00004 -0.00010 0.00018 0.00008 2.07164 R5 2.52323 -0.00022 0.00035 -0.00023 0.00012 2.52335 R6 2.05693 -0.00011 0.00025 -0.00056 -0.00031 2.05662 R7 3.26477 -0.00002 -0.00022 0.00027 0.00005 3.26482 R8 2.05719 -0.00004 0.00004 -0.00008 -0.00004 2.05715 R9 3.25739 -0.00015 0.00007 -0.00068 -0.00060 3.25679 A1 1.99287 0.00007 -0.00002 -0.00024 -0.00026 1.99261 A2 2.20024 -0.00011 -0.00040 0.00155 0.00115 2.20139 A3 2.08982 0.00004 0.00045 -0.00132 -0.00087 2.08895 A4 2.00032 0.00011 -0.00007 -0.00003 -0.00010 2.00022 A5 2.15980 -0.00020 -0.00029 0.00078 0.00049 2.16029 A6 2.12293 0.00009 0.00038 -0.00072 -0.00035 2.12259 A7 2.20828 -0.00003 -0.00064 0.00094 0.00030 2.20858 A8 2.09714 -0.00006 0.00039 -0.00088 -0.00049 2.09665 A9 1.97771 0.00009 0.00025 -0.00007 0.00018 1.97788 A10 2.17880 0.00000 0.00025 -0.00106 -0.00081 2.17799 A11 2.13230 -0.00005 -0.00033 0.00122 0.00089 2.13319 A12 1.97199 0.00005 0.00009 -0.00015 -0.00006 1.97193 D1 0.75810 0.00002 -0.00064 -0.00793 -0.00857 0.74953 D2 -2.36609 -0.00009 -0.00192 -0.01002 -0.01194 -2.37803 D3 -2.35920 -0.00004 -0.00184 -0.00737 -0.00922 -2.36842 D4 0.79979 -0.00015 -0.00312 -0.00947 -0.01259 0.78720 D5 3.11613 0.00008 -0.00029 0.00140 0.00111 3.11724 D6 -0.00987 -0.00010 -0.00107 0.00047 -0.00060 -0.01047 D7 0.00006 0.00002 -0.00155 0.00197 0.00042 0.00048 D8 -3.12594 -0.00016 -0.00232 0.00103 -0.00129 -3.12723 D9 -0.00513 0.00002 0.00046 0.00312 0.00359 -0.00154 D10 3.12442 0.00006 0.00074 0.00132 0.00206 3.12648 D11 -3.12814 -0.00010 -0.00090 0.00088 -0.00002 -3.12816 D12 0.00141 -0.00006 -0.00062 -0.00092 -0.00155 -0.00014 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.018221 0.001800 NO RMS Displacement 0.006376 0.001200 NO Predicted change in Energy=-2.000987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845929 1.567864 0.159666 2 6 0 -1.571173 2.443448 1.300203 3 1 0 -1.239142 1.784386 -0.729912 4 1 0 -1.457136 3.503434 1.044815 5 6 0 -1.448145 2.009047 2.556859 6 1 0 -1.533318 0.978989 2.897680 7 6 0 -2.754988 0.591100 0.118215 8 1 0 -2.956196 -0.033684 -0.750232 9 17 0 -1.100773 3.124255 3.829837 10 17 0 -3.756284 0.209736 1.468082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463886 0.000000 3 H 1.098373 2.160087 0.000000 4 H 2.163580 1.096266 2.480384 0.000000 5 C 2.469698 1.335299 3.301063 2.125924 0.000000 6 H 2.818017 2.167488 3.727550 3.132369 1.088316 7 C 1.334981 2.495938 2.107378 3.320346 3.108922 8 H 2.150713 3.501251 2.500813 4.240352 4.169391 9 Cl 4.055584 2.661545 4.754546 2.833216 1.727666 10 Cl 2.684384 3.129275 3.694145 4.039020 3.122573 6 7 8 9 10 6 H 0.000000 7 C 3.060778 0.000000 8 H 4.044423 1.088596 0.000000 9 Cl 2.378692 4.788469 5.864487 0.000000 10 Cl 2.752650 1.723418 2.370720 4.596090 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 0.988357 1.464911 0.050469 2 6 0 -0.393490 1.069464 -0.227169 3 1 0 1.128176 2.545890 0.185954 4 1 0 -0.917476 1.713463 -0.943061 5 6 0 -0.995459 0.023577 0.344477 6 1 0 -0.557832 -0.658662 1.070745 7 6 0 2.041880 0.648013 0.120765 8 1 0 3.065205 0.968813 0.307670 9 17 0 -2.639814 -0.345235 -0.036183 10 17 0 1.900650 -1.055076 -0.102202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9092453 1.0933401 0.9096604 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 133.1552211363 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\EXT1-ring-open-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000522 -0.000082 0.000021 Ang= -0.06 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) = 0.180803877438E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0011 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 0.000029647 0.000034889 0.000030485 2 6 0.000002730 -0.000021533 0.000141312 3 1 0.000018278 -0.000009133 -0.000009946 4 1 0.000002048 0.000026761 0.000004259 5 6 0.000001961 -0.000060261 -0.000164682 6 1 -0.000003867 0.000050949 0.000000129 7 6 -0.000067092 -0.000022914 0.000047949 8 1 0.000004942 -0.000006076 -0.000011370 9 17 -0.000002335 0.000016702 -0.000007707 10 17 0.000013688 -0.000009384 -0.000030428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164682 RMS 0.000047310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164909 RMS 0.000036865 Search for a local minimum. Step number 18 out of a maximum of 43 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 10 11 12 13 14 15 16 17 18 DE= -1.69D-06 DEPred=-2.00D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2000D+00 6.6225D-02 Trust test= 8.45D-01 RLast= 2.21D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00362 0.01645 0.01914 0.02193 0.02450 Eigenvalues --- 0.02955 0.05133 0.12769 0.15371 0.16023 Eigenvalues --- 0.16554 0.19967 0.21136 0.21966 0.23818 Eigenvalues --- 0.27841 0.29532 0.35809 0.36659 0.37164 Eigenvalues --- 0.38030 0.38904 0.65608 0.91746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.14081008D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98811 0.02985 -0.05431 0.03635 Iteration 1 RMS(Cart)= 0.00048937 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76634 -0.00001 0.00001 -0.00003 -0.00002 2.76632 R2 2.07562 0.00002 0.00006 -0.00001 0.00005 2.07567 R3 2.52275 0.00006 -0.00001 0.00008 0.00007 2.52282 R4 2.07164 0.00003 0.00003 0.00004 0.00008 2.07172 R5 2.52335 -0.00016 -0.00009 -0.00009 -0.00018 2.52317 R6 2.05662 -0.00005 0.00001 -0.00012 -0.00011 2.05651 R7 3.26482 0.00000 -0.00008 0.00015 0.00008 3.26489 R8 2.05715 0.00001 0.00002 0.00002 0.00003 2.05718 R9 3.25679 -0.00003 -0.00002 -0.00009 -0.00010 3.25668 A1 1.99261 -0.00001 -0.00008 0.00009 0.00001 1.99262 A2 2.20139 0.00003 0.00012 -0.00009 0.00004 2.20143 A3 2.08895 -0.00002 -0.00004 0.00001 -0.00004 2.08891 A4 2.00022 0.00002 -0.00001 0.00012 0.00011 2.00033 A5 2.16029 -0.00003 0.00000 -0.00018 -0.00018 2.16011 A6 2.12259 0.00000 0.00001 0.00006 0.00007 2.12265 A7 2.20858 0.00004 -0.00006 0.00019 0.00013 2.20871 A8 2.09665 -0.00005 0.00001 -0.00016 -0.00014 2.09651 A9 1.97788 0.00001 0.00004 -0.00003 0.00001 1.97790 A10 2.17799 -0.00003 -0.00003 -0.00009 -0.00011 2.17787 A11 2.13319 0.00004 0.00008 0.00004 0.00012 2.13331 A12 1.97193 -0.00001 -0.00005 0.00005 0.00000 1.97193 D1 0.74953 0.00001 0.00062 0.00033 0.00095 0.75048 D2 -2.37803 0.00001 0.00061 0.00068 0.00130 -2.37674 D3 -2.36842 0.00000 0.00069 -0.00012 0.00057 -2.36785 D4 0.78720 0.00001 0.00068 0.00024 0.00092 0.78812 D5 3.11724 0.00001 -0.00015 0.00039 0.00024 3.11748 D6 -0.01047 0.00000 -0.00017 0.00006 -0.00011 -0.01058 D7 0.00048 0.00000 -0.00007 -0.00008 -0.00015 0.00033 D8 -3.12723 -0.00001 -0.00010 -0.00041 -0.00051 -3.12774 D9 -0.00154 -0.00001 -0.00021 -0.00039 -0.00060 -0.00214 D10 3.12648 0.00000 -0.00014 -0.00013 -0.00027 3.12621 D11 -3.12816 -0.00001 -0.00022 -0.00001 -0.00023 -3.12838 D12 -0.00014 0.00001 -0.00015 0.00025 0.00010 -0.00003 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.759497D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,7) 1.335 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0002 ! ! R6 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(5,9) 1.7277 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(7,10) 1.7234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1681 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.1305 -DE/DX = 0.0 ! ! A3 A(3,1,7) 119.6878 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.6043 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.7755 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.6152 -DE/DX = 0.0 ! ! A7 A(2,5,6) 126.5423 -DE/DX = 0.0 ! ! A8 A(2,5,9) 120.1294 -DE/DX = 0.0 ! ! A9 A(6,5,9) 113.3244 -DE/DX = 0.0 ! ! A10 A(1,7,8) 124.7895 -DE/DX = 0.0 ! ! A11 A(1,7,10) 122.223 -DE/DX = 0.0 ! ! A12 A(8,7,10) 112.9833 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 42.945 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2513 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -135.7003 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 45.1034 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 178.6047 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) -0.5998 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 0.0274 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -179.1771 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -0.0883 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 179.1341 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -179.2302 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) -0.0078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845929 1.567864 0.159666 2 6 0 -1.571173 2.443448 1.300203 3 1 0 -1.239142 1.784386 -0.729912 4 1 0 -1.457136 3.503434 1.044815 5 6 0 -1.448145 2.009047 2.556859 6 1 0 -1.533318 0.978989 2.897680 7 6 0 -2.754988 0.591100 0.118215 8 1 0 -2.956196 -0.033684 -0.750232 9 17 0 -1.100773 3.124255 3.829837 10 17 0 -3.756284 0.209736 1.468082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463886 0.000000 3 H 1.098373 2.160087 0.000000 4 H 2.163580 1.096266 2.480384 0.000000 5 C 2.469698 1.335299 3.301063 2.125924 0.000000 6 H 2.818017 2.167488 3.727550 3.132369 1.088316 7 C 1.334981 2.495938 2.107378 3.320346 3.108922 8 H 2.150713 3.501251 2.500813 4.240352 4.169391 9 Cl 4.055584 2.661545 4.754546 2.833216 1.727666 10 Cl 2.684384 3.129275 3.694145 4.039020 3.122573 6 7 8 9 10 6 H 0.000000 7 C 3.060778 0.000000 8 H 4.044423 1.088596 0.000000 9 Cl 2.378692 4.788469 5.864487 0.000000 10 Cl 2.752650 1.723418 2.370720 4.596090 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 0.988357 1.464911 0.050469 2 6 0 -0.393490 1.069464 -0.227169 3 1 0 1.128176 2.545890 0.185954 4 1 0 -0.917476 1.713463 -0.943061 5 6 0 -0.995459 0.023577 0.344477 6 1 0 -0.557832 -0.658662 1.070745 7 6 0 2.041880 0.648013 0.120765 8 1 0 3.065205 0.968813 0.307670 9 17 0 -2.639814 -0.345235 -0.036183 10 17 0 1.900650 -1.055076 -0.102202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9092453 1.0933401 0.9096604 ********************************************************************** 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 -- -1.07328 -1.01624 -0.96539 -0.92042 -0.80507 Alpha occ. eigenvalues -- -0.71068 -0.64476 -0.58872 -0.57153 -0.51510 Alpha occ. eigenvalues -- -0.48045 -0.47584 -0.46289 -0.40884 -0.40430 Alpha occ. eigenvalues -- -0.39223 -0.35374 Alpha virt. eigenvalues -- -0.01145 0.02716 0.03231 0.03519 0.14147 Alpha virt. eigenvalues -- 0.16793 0.17733 0.18391 0.18815 0.19620 Alpha virt. eigenvalues -- 0.21056 3.23063 3.23107 3.23293 3.23757 Alpha virt. eigenvalues -- 3.23811 3.24060 3.24816 3.25054 3.25528 Alpha virt. eigenvalues -- 3.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07328 -1.01624 -0.96539 -0.92042 -0.80507 1 1 C 1S 0.47832 -0.19959 -0.26897 0.24682 -0.23755 2 1PX -0.01075 -0.16484 0.07305 0.22471 0.27017 3 1PY -0.11146 0.04865 -0.01654 -0.00381 -0.16094 4 1PZ -0.00634 -0.00919 0.01126 0.02252 0.06566 5 2 C 1S 0.46064 0.22718 -0.23917 -0.28411 -0.22113 6 1PX 0.06061 -0.14495 -0.08597 0.12157 -0.17590 7 1PY -0.06575 -0.10389 -0.04164 0.09626 -0.27656 8 1PZ 0.06542 0.03830 -0.01346 -0.03471 0.10668 9 3 H 1S 0.16445 -0.07576 -0.12320 0.12343 -0.17380 10 4 H 1S 0.15725 0.09287 -0.09496 -0.11506 -0.18181 11 5 C 1S 0.36339 0.40353 0.02980 -0.24507 0.39102 12 1PX 0.07230 -0.05422 -0.13139 -0.12946 0.00354 13 1PY 0.10271 0.04527 -0.09283 -0.11688 -0.10800 14 1PZ -0.05429 -0.05040 0.01415 0.03669 0.07552 15 6 H 1S 0.13382 0.13524 0.01762 -0.09504 0.25013 16 7 C 1S 0.39015 -0.37365 0.04753 0.29649 0.33811 17 1PX -0.13624 0.03327 0.08797 -0.03682 0.12966 18 1PY 0.05001 -0.00049 -0.16668 0.17787 -0.01882 19 1PZ -0.01211 0.00933 -0.00525 0.00975 0.03625 20 8 H 1S 0.12374 -0.14929 0.03024 0.14846 0.22803 21 9 Cl 1S 0.17909 0.50580 0.54025 0.55094 -0.25946 22 1PX 0.10419 0.17764 0.07563 -0.03507 0.18544 23 1PY 0.03547 0.05082 0.00739 -0.02503 0.01574 24 1PZ 0.01458 0.03408 0.02511 0.00584 0.06099 25 1D 0 -0.01178 -0.01108 0.00103 0.00807 -0.00670 26 1D+1 0.00434 0.00648 0.00271 -0.00206 0.01190 27 1D-1 0.00031 0.00079 0.00058 -0.00003 0.00209 28 1D+2 0.01534 0.01603 0.00155 -0.00953 0.01729 29 1D-2 0.01357 0.01165 -0.00360 -0.01003 0.00098 30 10 Cl 1S 0.24167 -0.40526 0.67665 -0.44931 -0.23577 31 1PX -0.02120 -0.01934 0.02828 0.00955 0.02294 32 1PY 0.14180 -0.14953 0.08897 0.04123 0.16708 33 1PZ 0.01752 -0.01767 0.01669 0.00074 0.03595 34 1D 0 -0.01709 0.00791 0.00126 -0.00605 -0.00936 35 1D+1 -0.00145 -0.00173 0.00035 0.00126 -0.00187 36 1D-1 0.00486 -0.00418 0.00106 0.00311 0.00641 37 1D+2 -0.01733 0.02159 -0.00013 -0.01711 -0.00862 38 1D-2 -0.01047 -0.00520 0.00792 0.00432 0.00843 6 7 8 9 10 O O O O O Eigenvalues -- -0.71068 -0.64476 -0.58872 -0.57153 -0.51510 1 1 C 1S 0.26868 0.04515 -0.01588 0.02505 0.09787 2 1PX 0.04126 0.16910 -0.38876 -0.01857 -0.10981 3 1PY 0.11664 0.45396 0.22438 -0.10256 0.24635 4 1PZ 0.06674 0.04195 -0.02667 -0.18354 0.21294 5 2 C 1S -0.28049 -0.02964 0.05034 -0.02378 -0.10164 6 1PX 0.21739 -0.27581 0.25073 0.03556 -0.01396 7 1PY -0.06062 0.14871 0.23575 0.28460 -0.08573 8 1PZ 0.17065 -0.11112 0.04653 -0.33588 0.33269 9 3 H 1S 0.20051 0.32720 0.11238 -0.06995 0.24851 10 4 H 1S -0.27849 0.17266 0.02211 0.24134 -0.24905 11 5 C 1S 0.20605 0.08960 0.02190 -0.00159 0.01085 12 1PX 0.02239 -0.27275 0.12300 -0.38059 -0.21601 13 1PY -0.28688 0.00457 -0.23109 -0.30770 0.27904 14 1PZ 0.24845 -0.05043 0.31417 0.00169 -0.09314 15 6 H 1S 0.30981 -0.04301 0.27469 0.04317 -0.23261 16 7 C 1S -0.24696 -0.01587 0.01963 0.02177 -0.04921 17 1PX -0.27117 0.31914 0.40377 -0.22657 -0.08809 18 1PY 0.17012 0.26454 -0.26418 -0.20444 -0.35865 19 1PZ 0.00449 0.05778 0.04497 -0.16712 0.09973 20 8 H 1S -0.24842 0.23239 0.23180 -0.19301 -0.15059 21 9 Cl 1S -0.06674 -0.12650 0.03773 -0.12835 -0.04470 22 1PX 0.10217 0.26068 -0.11242 0.42551 0.16792 23 1PY -0.07184 0.09800 -0.14775 0.01468 0.23873 24 1PZ 0.10106 0.04874 0.10327 0.12377 0.02994 25 1D 0 0.00062 -0.00447 0.00358 -0.00256 -0.00072 26 1D+1 0.01430 0.00198 0.00902 0.00365 0.00024 27 1D-1 0.00220 0.00010 -0.00026 -0.00180 0.00433 28 1D+2 0.01100 0.00406 0.00104 0.00643 -0.00156 29 1D-2 -0.01035 0.00724 -0.00824 -0.00116 0.00672 30 10 Cl 1S 0.15295 0.11509 -0.07745 -0.07354 -0.07792 31 1PX -0.12074 0.12799 0.16260 -0.05993 0.08605 32 1PY -0.23195 -0.26549 0.20886 0.26909 0.37441 33 1PZ -0.02214 -0.02479 0.07885 -0.03519 0.13878 34 1D 0 0.00556 0.00391 -0.00340 -0.00189 0.00159 35 1D+1 -0.00581 0.00231 -0.00101 -0.00019 0.00117 36 1D-1 -0.00261 -0.00066 0.00383 -0.00414 0.00529 37 1D+2 0.01375 0.00489 0.00100 -0.00602 -0.00564 38 1D-2 -0.01277 0.01325 0.01193 -0.00437 -0.00016 11 12 13 14 15 O O O O O Eigenvalues -- -0.48045 -0.47584 -0.46289 -0.40884 -0.40430 1 1 C 1S -0.05750 -0.04588 -0.00953 0.03068 0.04487 2 1PX 0.10428 0.31274 0.03515 0.11986 0.06461 3 1PY -0.09289 0.35015 -0.06510 -0.04654 -0.06495 4 1PZ 0.31535 -0.06328 -0.15552 0.06952 -0.10365 5 2 C 1S 0.03086 -0.05161 0.00378 0.03992 -0.05201 6 1PX -0.25570 -0.34740 -0.06520 -0.11820 0.03543 7 1PY 0.29592 -0.05505 0.13757 -0.03947 0.03410 8 1PZ 0.01652 -0.16346 0.19912 0.02305 -0.09374 9 3 H 1S -0.06531 0.27794 -0.07276 -0.00319 -0.03552 10 4 H 1S 0.24134 0.16322 -0.01387 0.02717 0.03681 11 5 C 1S -0.03886 0.05535 0.01268 0.00196 0.04483 12 1PX -0.04095 0.28476 -0.10965 0.01214 0.05895 13 1PY 0.07621 -0.02980 0.24463 0.06108 -0.10449 14 1PZ 0.31521 0.04474 0.32802 -0.02627 0.09397 15 6 H 1S 0.11364 0.16327 0.00855 -0.07146 0.15004 16 7 C 1S 0.04332 -0.02338 0.01857 -0.01849 -0.01977 17 1PX -0.19236 -0.13151 0.00608 -0.14807 -0.08931 18 1PY -0.00313 -0.16542 0.07243 -0.01458 0.00355 19 1PZ 0.37846 -0.20701 -0.30450 0.00658 -0.06679 20 8 H 1S -0.06978 -0.18107 -0.01054 -0.14814 -0.10441 21 9 Cl 1S 0.01671 0.05641 0.00206 0.00426 0.00530 22 1PX -0.19476 -0.31324 -0.20749 0.01928 -0.09726 23 1PY 0.10944 -0.10350 0.34554 -0.58273 0.53706 24 1PZ 0.25082 -0.15538 0.47800 0.29716 -0.40601 25 1D 0 0.00246 -0.00050 0.00305 -0.00039 0.00088 26 1D+1 0.00611 -0.00157 0.00781 -0.00180 0.00348 27 1D-1 0.00038 -0.00268 0.00368 -0.00009 -0.00067 28 1D+2 -0.00530 -0.00032 -0.00490 -0.00160 0.00161 29 1D-2 0.00319 -0.00073 0.00538 0.00329 -0.00326 30 10 Cl 1S -0.00054 -0.04663 0.00761 -0.00352 -0.00262 31 1PX -0.16152 -0.13476 0.10227 0.68989 0.61298 32 1PY -0.05239 0.32529 0.01474 -0.01565 -0.06968 33 1PZ 0.45895 -0.14001 -0.47106 0.02477 0.21774 34 1D 0 0.00396 -0.00058 -0.00071 0.00064 -0.00047 35 1D+1 -0.00199 -0.00242 -0.00160 -0.00017 -0.00150 36 1D-1 0.01102 -0.00432 -0.00735 0.00007 -0.00232 37 1D+2 -0.00130 0.00003 -0.00339 -0.00050 0.00121 38 1D-2 -0.00261 -0.00099 0.00114 -0.00538 -0.00466 16 17 18 19 20 O O V V V Eigenvalues -- -0.39223 -0.35374 -0.01145 0.02716 0.03231 1 1 C 1S 0.01562 0.01014 0.00977 -0.04866 0.03586 2 1PX 0.05426 -0.05134 0.07268 0.10556 -0.01153 3 1PY 0.10619 0.00233 0.05129 0.01863 0.02480 4 1PZ -0.37454 0.35892 -0.47267 0.10964 -0.32767 5 2 C 1S -0.00182 0.00274 -0.01309 0.06427 -0.00639 6 1PX 0.11163 0.11320 0.12901 0.12742 -0.10119 7 1PY -0.28404 -0.21572 -0.22936 -0.06908 0.24247 8 1PZ -0.20738 -0.34538 -0.29591 -0.07960 0.27847 9 3 H 1S 0.07295 0.05209 0.04211 -0.08694 -0.12786 10 4 H 1S -0.08487 0.05049 -0.05068 0.04198 -0.07039 11 5 C 1S 0.01644 -0.00930 0.04329 -0.19139 0.19471 12 1PX 0.06363 0.12224 -0.16306 0.30201 -0.20417 13 1PY -0.02929 -0.27645 0.32467 0.13046 -0.23563 14 1PZ -0.19655 -0.28449 0.35676 0.18569 -0.33144 15 6 H 1S -0.06105 0.01898 -0.00581 0.01177 -0.02078 16 7 C 1S -0.03110 -0.02381 -0.02009 -0.27533 -0.15355 17 1PX 0.07095 -0.03247 -0.05770 0.08791 -0.02376 18 1PY -0.00341 -0.06166 -0.08576 0.50838 0.34160 19 1PZ -0.20783 0.38872 0.55104 -0.00011 0.30215 20 8 H 1S 0.00730 0.00084 0.00799 0.00518 0.01686 21 9 Cl 1S -0.00047 -0.00034 -0.00305 0.04079 -0.03734 22 1PX -0.14468 -0.13855 0.00425 0.35868 -0.33466 23 1PY 0.13983 0.28383 -0.07954 0.06963 -0.03537 24 1PZ 0.50442 0.31393 -0.09131 0.05738 -0.02123 25 1D 0 -0.00146 -0.00228 0.00313 0.00785 -0.00885 26 1D+1 -0.00542 -0.00748 0.00714 -0.00364 0.00106 27 1D-1 -0.00122 -0.00395 0.00331 -0.00080 -0.00003 28 1D+2 0.00287 0.00522 -0.00270 -0.01246 0.01321 29 1D-2 -0.00123 -0.00596 0.00643 -0.00446 0.00192 30 10 Cl 1S -0.00310 -0.00051 0.00051 0.05846 0.04073 31 1PX -0.06185 0.11325 0.00538 0.03702 0.03008 32 1PY -0.04178 0.05213 0.01118 0.51159 0.35591 33 1PZ 0.54697 -0.37568 -0.12718 0.07804 -0.00504 34 1D 0 -0.00161 0.00086 0.00346 0.01029 0.00808 35 1D+1 0.00187 0.00088 0.00225 -0.00087 0.00080 36 1D-1 -0.00751 0.00994 0.01088 -0.00599 0.00203 37 1D+2 0.00060 0.00414 -0.00012 0.01943 0.01322 38 1D-2 0.00025 -0.00306 -0.00212 -0.00274 -0.00184 21 22 23 24 25 V V V V V Eigenvalues -- 0.03519 0.14147 0.16793 0.17733 0.18391 1 1 C 1S -0.07242 -0.24455 -0.19861 0.36221 0.09873 2 1PX 0.13542 0.52827 -0.32390 0.16776 0.10262 3 1PY 0.08082 0.17328 0.43398 -0.10048 -0.14202 4 1PZ -0.35859 0.11844 0.05322 0.05998 0.00156 5 2 C 1S 0.01934 0.26193 -0.03788 -0.34785 0.26002 6 1PX -0.08953 0.57046 0.03572 0.07576 -0.17428 7 1PY 0.23536 0.16880 0.22029 0.35537 0.01985 8 1PZ 0.30847 0.09199 -0.26232 -0.22033 -0.06565 9 3 H 1S 0.00725 -0.06956 -0.24070 -0.22227 0.05374 10 4 H 1S 0.00179 0.03572 -0.28785 -0.02886 -0.35510 11 5 C 1S -0.19248 0.15908 0.09875 0.26607 -0.37747 12 1PX 0.51650 -0.09282 0.07730 0.18717 -0.20530 13 1PY -0.09441 0.00859 0.23765 0.37624 0.11784 14 1PZ -0.15580 -0.03899 -0.11483 -0.22938 -0.18744 15 6 H 1S 0.01857 -0.08744 0.13025 0.09443 0.58134 16 7 C 1S 0.12134 0.09585 0.38870 -0.27342 0.00997 17 1PX -0.08777 0.17832 -0.27648 0.16067 0.29218 18 1PY -0.19109 -0.05785 0.23604 -0.21132 -0.02032 19 1PZ 0.26656 0.01235 -0.04009 -0.01582 0.03966 20 8 H 1S -0.03733 -0.28711 -0.11913 0.13622 -0.26094 21 9 Cl 1S 0.04697 -0.01388 0.00192 0.00033 0.00317 22 1PX 0.37269 -0.08096 0.01348 0.00497 0.01342 23 1PY 0.12840 -0.01233 -0.01580 -0.03117 -0.00418 24 1PZ 0.13817 -0.02406 0.01165 0.02775 0.01009 25 1D 0 0.00484 -0.00274 -0.00061 -0.00240 0.00187 26 1D+1 -0.01017 0.00297 -0.00053 -0.00177 -0.00197 27 1D-1 -0.00310 0.00160 0.00109 0.00109 -0.00156 28 1D+2 -0.01070 0.00584 0.00070 0.00174 -0.00415 29 1D-2 -0.00975 0.00174 0.00203 0.00422 -0.00126 30 10 Cl 1S -0.02140 -0.00668 -0.00553 -0.00008 -0.00051 31 1PX 0.01084 -0.02444 0.02666 -0.01970 -0.01352 32 1PY -0.16995 -0.04109 -0.02913 0.00114 0.00925 33 1PZ -0.08363 -0.00498 0.00242 -0.00237 -0.01011 34 1D 0 -0.00263 -0.00063 -0.00215 0.00089 0.00057 35 1D+1 -0.00003 0.00078 -0.00149 -0.00029 -0.00256 36 1D-1 0.00793 0.00045 0.00060 -0.00038 0.00026 37 1D+2 -0.00499 -0.00224 -0.00662 0.00438 0.00171 38 1D-2 -0.00026 0.00236 -0.00148 0.00210 0.00284 26 27 28 29 30 V V V V V Eigenvalues -- 0.18815 0.19620 0.21056 3.23063 3.23107 1 1 C 1S -0.30537 -0.31252 -0.08877 0.00284 0.00862 2 1PX 0.15608 -0.15277 -0.10362 -0.00348 0.00325 3 1PY -0.04891 -0.44638 0.06447 -0.00358 -0.00392 4 1PZ 0.02901 -0.04754 -0.04112 0.00139 0.00155 5 2 C 1S 0.18857 -0.17807 -0.34284 0.00822 0.00015 6 1PX 0.15797 0.05694 0.24798 0.00066 -0.00035 7 1PY 0.12785 0.22820 -0.21088 -0.00439 0.00275 8 1PZ -0.01456 -0.11057 0.25867 0.00125 0.00090 9 3 H 1S 0.24221 0.61988 0.01431 0.00007 0.00186 10 4 H 1S -0.16371 -0.03867 0.58099 0.00143 0.00158 11 5 C 1S -0.07815 0.19980 -0.15169 0.01728 -0.01334 12 1PX -0.09377 0.12315 -0.12829 -0.00156 -0.00047 13 1PY 0.08422 0.13767 0.24750 0.00063 0.01238 14 1PZ -0.11270 -0.07428 -0.24586 -0.00224 0.00567 15 6 H 1S 0.21344 -0.07308 0.40944 0.00534 -0.00894 16 7 C 1S -0.24950 0.11235 0.08607 -0.01862 0.03403 17 1PX -0.45716 0.12242 -0.05785 -0.01683 -0.00579 18 1PY -0.07812 0.16475 0.07192 0.00740 -0.01448 19 1PZ -0.08040 0.02723 0.00897 0.01174 0.00809 20 8 H 1S 0.59208 -0.22507 -0.03086 -0.01073 0.00492 21 9 Cl 1S -0.00259 -0.00091 -0.00302 -0.00060 0.00043 22 1PX -0.01423 -0.00347 -0.01339 0.00037 -0.00060 23 1PY -0.00580 -0.01117 -0.02760 0.00015 0.00022 24 1PZ -0.00001 0.00956 0.01583 0.00003 0.00016 25 1D 0 -0.00022 -0.00156 0.00064 0.10178 -0.17506 26 1D+1 0.00002 -0.00022 -0.00240 -0.04839 -0.02303 27 1D-1 0.00012 0.00107 -0.00195 -0.03293 -0.07443 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0.08524 0.20045 0.61334 0.10473 0.13324 29 1D-2 -0.27054 -0.14740 -0.02524 0.81726 -0.05497 30 10 Cl 1S -0.00042 0.00019 0.00101 -0.00038 -0.00007 31 1PX 0.00034 0.00025 0.00086 0.00010 -0.00032 32 1PY -0.00038 -0.00003 -0.00001 -0.00035 0.00012 33 1PZ -0.00002 -0.00009 0.00030 -0.00005 -0.00039 34 1D 0 0.13423 -0.05781 -0.60771 0.08861 0.07342 35 1D+1 0.20911 -0.28582 0.09586 0.05058 0.89360 36 1D-1 0.74975 0.07667 0.12525 -0.00763 -0.18734 37 1D+2 0.34742 -0.05799 -0.22981 0.17678 -0.02617 38 1D-2 0.41109 0.07071 -0.07455 0.34946 -0.11769 36 37 38 V V V Eigenvalues -- 3.25054 3.25528 3.25561 1 1 C 1S 0.00159 0.00038 0.00004 2 1PX -0.00138 0.00010 -0.00068 3 1PY -0.00189 -0.00010 -0.00010 4 1PZ 0.00008 -0.00032 -0.00043 5 2 C 1S 0.00113 0.00000 0.00386 6 1PX 0.00245 -0.00059 -0.00247 7 1PY -0.00080 0.00155 -0.00036 8 1PZ 0.00103 0.00163 -0.00152 9 3 H 1S 0.00006 0.00013 -0.00004 10 4 H 1S 0.00004 0.00004 0.00505 11 5 C 1S -0.00825 0.00067 0.00051 12 1PX 0.00755 -0.00134 -0.00004 13 1PY 0.00499 -0.00038 0.00149 14 1PZ 0.00512 0.00064 0.00049 15 6 H 1S 0.00120 -0.00082 0.00203 16 7 C 1S -0.00469 0.00035 -0.00253 17 1PX -0.00198 -0.00116 0.00050 18 1PY 0.00189 -0.00001 0.00094 19 1PZ 0.00015 -0.00029 0.00031 20 8 H 1S 0.00025 -0.00072 0.00029 21 9 Cl 1S 0.00082 -0.00009 0.00013 22 1PX 0.00093 -0.00011 0.00015 23 1PY -0.00004 0.00011 -0.00021 24 1PZ 0.00009 -0.00022 -0.00012 25 1D 0 -0.13435 0.79989 0.07109 26 1D+1 -0.04173 -0.23038 -0.26265 27 1D-1 -0.29115 -0.15238 0.87177 28 1D+2 0.41133 0.41922 0.18957 29 1D-2 -0.03931 0.25810 -0.24052 30 10 Cl 1S 0.00014 -0.00001 0.00008 31 1PX 0.00094 -0.00017 0.00044 32 1PY -0.00019 -0.00010 -0.00001 33 1PZ -0.00037 0.00018 0.00009 34 1D 0 0.67450 -0.11354 0.13300 35 1D+1 -0.02354 -0.12724 -0.18691 36 1D-1 -0.08125 0.03977 -0.00311 37 1D+2 -0.47639 0.08869 -0.13646 38 1D-2 0.18823 0.05463 0.02968 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10361 2 1PX -0.00140 0.96797 3 1PY 0.07153 0.02047 1.07071 4 1PZ 0.00750 -0.00808 0.00956 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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 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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 1.13384 12 1PX 0.00000 0.88228 13 1PY 0.00000 0.00000 1.02657 14 1PZ 0.00000 0.00000 0.00000 1.04486 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81743 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 1.13175 17 1PX 0.00000 1.06681 18 1PY 0.00000 0.00000 0.87615 19 1PZ 0.00000 0.00000 0.00000 1.04506 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82521 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 1.98900 22 1PX 0.00000 1.22620 23 1PY 0.00000 0.00000 1.93755 24 1PZ 0.00000 0.00000 0.00000 1.93380 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00087 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 0.00144 27 1D-1 0.00000 0.00014 28 1D+2 0.00000 0.00000 0.00232 29 1D-2 0.00000 0.00000 0.00000 0.00161 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.98868 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 1.98738 32 1PY 0.00000 1.15769 33 1PZ 0.00000 0.00000 1.94097 34 1D 0 0.00000 0.00000 0.00000 0.00113 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00014 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 0.00103 37 1D+2 0.00000 0.00290 38 1D-2 0.00000 0.00000 0.00172 Gross orbital populations: 1 1 1 C 1S 1.10361 2 1PX 0.96797 3 1PY 1.07071 4 1PZ 1.00668 5 2 C 1S 1.10307 6 1PX 0.99253 7 1PY 1.02355 8 1PZ 1.04779 9 3 H 1S 0.83214 10 4 H 1S 0.82743 11 5 C 1S 1.13384 12 1PX 0.88228 13 1PY 1.02657 14 1PZ 1.04486 15 6 H 1S 0.81743 16 7 C 1S 1.13175 17 1PX 1.06681 18 1PY 0.87615 19 1PZ 1.04506 20 8 H 1S 0.82521 21 9 Cl 1S 1.98900 22 1PX 1.22620 23 1PY 1.93755 24 1PZ 1.93380 25 1D 0 0.00087 26 1D+1 0.00144 27 1D-1 0.00014 28 1D+2 0.00232 29 1D-2 0.00161 30 10 Cl 1S 1.98868 31 1PX 1.98738 32 1PY 1.15769 33 1PZ 1.94097 34 1D 0 0.00113 35 1D+1 0.00014 36 1D-1 0.00103 37 1D+2 0.00290 38 1D-2 0.00172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166949 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.832139 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817432 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 4.119769 0.000000 0.000000 0.000000 8 H 0.000000 0.825206 0.000000 0.000000 9 Cl 0.000000 0.000000 7.092932 0.000000 10 Cl 0.000000 0.000000 0.000000 7.081632 Mulliken charges: 1 1 C -0.148966 2 C -0.166949 3 H 0.167861 4 H 0.172569 5 C -0.087544 6 H 0.182568 7 C -0.119769 8 H 0.174794 9 Cl -0.092932 10 Cl -0.081632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018895 2 C 0.005620 5 C 0.095024 7 C 0.055025 9 Cl -0.092932 10 Cl -0.081632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4039 Y= 2.1147 Z= 0.4378 Tot= 2.5757 N-N= 1.331552211363D+02 E-N=-2.278153269233D+02 KE=-1.687996313046D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073279 -0.982158 2 O -1.016245 -0.772473 3 O -0.965394 -0.611729 4 O -0.920415 -0.676392 5 O -0.805067 -0.716401 6 O -0.710685 -0.656398 7 O -0.644760 -0.552332 8 O -0.588721 -0.484839 9 O -0.571529 -0.453322 10 O -0.515104 -0.433430 11 O -0.480455 -0.382549 12 O -0.475844 -0.388371 13 O -0.462887 -0.323826 14 O -0.408840 -0.231640 15 O -0.404302 -0.232034 16 O -0.392227 -0.267969 17 O -0.353743 -0.274121 18 V -0.011454 -0.249239 19 V 0.027159 -0.147272 20 V 0.032307 -0.179986 21 V 0.035192 -0.182269 22 V 0.141474 -0.170125 23 V 0.167935 -0.166847 24 V 0.177327 -0.166454 25 V 0.183913 -0.237021 26 V 0.188152 -0.213321 27 V 0.196204 -0.202403 28 V 0.210557 -0.209247 29 V 3.230628 3.213069 30 V 3.231067 3.212560 31 V 3.232930 3.212825 32 V 3.237568 3.215795 33 V 3.238115 3.216721 34 V 3.240603 3.220028 35 V 3.248164 3.215397 36 V 3.250538 3.219598 37 V 3.255278 3.219210 38 V 3.255611 3.219631 Total kinetic energy from orbitals=-1.687996313046D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H4Cl2|AS6115|23-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||EXT1-ring-open-min||0,1|C,-1.8459290668,1.567864341,0.159666 2373|C,-1.5711727162,2.44344776,1.3002032156|H,-1.2391416783,1.7843860 541,-0.7299121434|H,-1.4571355569,3.5034342149,1.0448151503|C,-1.44814 52132,2.0090469479,2.5568590023|H,-1.5333176997,0.978989444,2.89768036 15|C,-2.7549878336,0.5910996399,0.1182154996|H,-2.9561956896,-0.033684 1635,-0.7502323207|Cl,-1.1007733407,3.1242554672,3.8298365766|Cl,-3.75 6283795,0.2097358844,1.468081931||Version=EM64W-G09RevD.01|State=1-A|H F=0.0180804|RMSD=6.180e-009|RMSF=4.731e-005|Dipole=0.2953625,-0.146534 3,-0.9582352|PG=C01 [X(C4H4Cl2)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:00:13 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\EXT1-ring-open-min.chk" ------------------ EXT1-ring-open-min ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8459290668,1.567864341,0.1596662373 C,0,-1.5711727162,2.44344776,1.3002032156 H,0,-1.2391416783,1.7843860541,-0.7299121434 H,0,-1.4571355569,3.5034342149,1.0448151503 C,0,-1.4481452132,2.0090469479,2.5568590023 H,0,-1.5333176997,0.978989444,2.8976803615 C,0,-2.7549878336,0.5910996399,0.1182154996 H,0,-2.9561956896,-0.0336841635,-0.7502323207 Cl,0,-1.1007733407,3.1242554672,3.8298365766 Cl,0,-3.756283795,0.2097358844,1.468081931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0984 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.335 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.7277 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.7234 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1681 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.1305 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 119.6878 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.6043 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.7755 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.6152 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 126.5423 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.1294 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 113.3244 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 124.7895 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 122.223 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 112.9833 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 42.945 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -136.2513 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -135.7003 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 45.1034 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 178.6047 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) -0.5998 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 0.0274 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -179.1771 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -0.0883 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) 179.1341 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -179.2302 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,9) -0.0078 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 -1.845929 1.567864 0.159666 2 6 0 -1.571173 2.443448 1.300203 3 1 0 -1.239142 1.784386 -0.729912 4 1 0 -1.457136 3.503434 1.044815 5 6 0 -1.448145 2.009047 2.556859 6 1 0 -1.533318 0.978989 2.897680 7 6 0 -2.754988 0.591100 0.118215 8 1 0 -2.956196 -0.033684 -0.750232 9 17 0 -1.100773 3.124255 3.829837 10 17 0 -3.756284 0.209736 1.468082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463886 0.000000 3 H 1.098373 2.160087 0.000000 4 H 2.163580 1.096266 2.480384 0.000000 5 C 2.469698 1.335299 3.301063 2.125924 0.000000 6 H 2.818017 2.167488 3.727550 3.132369 1.088316 7 C 1.334981 2.495938 2.107378 3.320346 3.108922 8 H 2.150713 3.501251 2.500813 4.240352 4.169391 9 Cl 4.055584 2.661545 4.754546 2.833216 1.727666 10 Cl 2.684384 3.129275 3.694145 4.039020 3.122573 6 7 8 9 10 6 H 0.000000 7 C 3.060778 0.000000 8 H 4.044423 1.088596 0.000000 9 Cl 2.378692 4.788469 5.864487 0.000000 10 Cl 2.752650 1.723418 2.370720 4.596090 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 0.988357 1.464911 0.050469 2 6 0 -0.393490 1.069464 -0.227169 3 1 0 1.128176 2.545890 0.185954 4 1 0 -0.917476 1.713463 -0.943061 5 6 0 -0.995459 0.023577 0.344477 6 1 0 -0.557832 -0.658662 1.070745 7 6 0 2.041880 0.648013 0.120765 8 1 0 3.065205 0.968813 0.307670 9 17 0 -2.639814 -0.345235 -0.036183 10 17 0 1.900650 -1.055076 -0.102202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9092453 1.0933401 0.9096604 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.867723249447 2.768280070168 0.095372516549 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 -0.743588826145 2.020993152897 -0.429287093054 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 2.131944282772 4.811035171909 0.351401921569 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 -1.733778904005 3.237976017633 -1.782127754847 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 -1.881144725048 0.044554174142 0.650966789885 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 -1.054149576747 -1.244690048235 2.023414200893 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 3.858593899703 1.224566657289 0.228212599443 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 5.792398384053 1.830792018820 0.581411359309 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 -4.988525988610 -0.652400106324 -0.068376623289 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 3.591707413679 -1.993804451740 -0.193134471056 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 133.1552211363 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\EXT1-ring-open-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) = 0.180803877430E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0011 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=2.73D-01 Max=3.69D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.12D-02 Max=2.85D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.00D-02 Max=6.04D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=2.00D-03 Max=9.94D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.76D-04 Max=2.38D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=3.71D-05 Max=2.06D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=6.46D-06 Max=4.23D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=1.18D-06 Max=7.25D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 4 RMS=2.19D-07 Max=9.55D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=3.62D-08 Max=2.13D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=3.57D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.94 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 -- -1.07328 -1.01624 -0.96539 -0.92042 -0.80507 Alpha occ. eigenvalues -- -0.71068 -0.64476 -0.58872 -0.57153 -0.51510 Alpha occ. eigenvalues -- -0.48045 -0.47584 -0.46289 -0.40884 -0.40430 Alpha occ. eigenvalues -- -0.39223 -0.35374 Alpha virt. eigenvalues -- -0.01145 0.02716 0.03231 0.03519 0.14147 Alpha virt. eigenvalues -- 0.16793 0.17733 0.18391 0.18815 0.19620 Alpha virt. eigenvalues -- 0.21056 3.23063 3.23107 3.23293 3.23757 Alpha virt. eigenvalues -- 3.23811 3.24060 3.24816 3.25054 3.25528 Alpha virt. eigenvalues -- 3.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07328 -1.01624 -0.96539 -0.92042 -0.80507 1 1 C 1S 0.47832 -0.19959 -0.26897 0.24682 -0.23755 2 1PX -0.01075 -0.16484 0.07305 0.22471 0.27017 3 1PY -0.11146 0.04865 -0.01654 -0.00381 -0.16094 4 1PZ -0.00634 -0.00919 0.01126 0.02252 0.06566 5 2 C 1S 0.46064 0.22718 -0.23917 -0.28411 -0.22113 6 1PX 0.06061 -0.14495 -0.08597 0.12157 -0.17590 7 1PY -0.06575 -0.10389 -0.04164 0.09626 -0.27656 8 1PZ 0.06542 0.03830 -0.01346 -0.03471 0.10668 9 3 H 1S 0.16445 -0.07576 -0.12320 0.12343 -0.17380 10 4 H 1S 0.15725 0.09287 -0.09496 -0.11506 -0.18181 11 5 C 1S 0.36339 0.40353 0.02980 -0.24507 0.39102 12 1PX 0.07230 -0.05422 -0.13139 -0.12946 0.00354 13 1PY 0.10271 0.04527 -0.09283 -0.11688 -0.10800 14 1PZ -0.05429 -0.05040 0.01415 0.03669 0.07552 15 6 H 1S 0.13382 0.13524 0.01762 -0.09504 0.25013 16 7 C 1S 0.39015 -0.37365 0.04753 0.29649 0.33811 17 1PX -0.13624 0.03327 0.08797 -0.03682 0.12966 18 1PY 0.05001 -0.00049 -0.16668 0.17787 -0.01882 19 1PZ -0.01211 0.00933 -0.00525 0.00975 0.03625 20 8 H 1S 0.12374 -0.14929 0.03024 0.14846 0.22803 21 9 Cl 1S 0.17909 0.50580 0.54025 0.55094 -0.25946 22 1PX 0.10419 0.17764 0.07563 -0.03507 0.18544 23 1PY 0.03547 0.05082 0.00739 -0.02503 0.01574 24 1PZ 0.01458 0.03408 0.02511 0.00584 0.06099 25 1D 0 -0.01178 -0.01108 0.00103 0.00807 -0.00670 26 1D+1 0.00434 0.00648 0.00271 -0.00206 0.01190 27 1D-1 0.00031 0.00079 0.00058 -0.00003 0.00209 28 1D+2 0.01534 0.01603 0.00155 -0.00953 0.01729 29 1D-2 0.01357 0.01165 -0.00360 -0.01003 0.00098 30 10 Cl 1S 0.24167 -0.40526 0.67665 -0.44931 -0.23577 31 1PX -0.02120 -0.01934 0.02828 0.00955 0.02294 32 1PY 0.14180 -0.14953 0.08897 0.04123 0.16708 33 1PZ 0.01752 -0.01767 0.01669 0.00074 0.03595 34 1D 0 -0.01709 0.00791 0.00126 -0.00605 -0.00936 35 1D+1 -0.00145 -0.00173 0.00035 0.00126 -0.00187 36 1D-1 0.00486 -0.00418 0.00106 0.00311 0.00641 37 1D+2 -0.01733 0.02159 -0.00013 -0.01711 -0.00862 38 1D-2 -0.01047 -0.00520 0.00792 0.00432 0.00843 6 7 8 9 10 O O O O O Eigenvalues -- -0.71068 -0.64476 -0.58872 -0.57153 -0.51510 1 1 C 1S 0.26868 0.04515 -0.01588 0.02505 0.09787 2 1PX 0.04126 0.16910 -0.38876 -0.01857 -0.10981 3 1PY 0.11664 0.45396 0.22438 -0.10256 0.24635 4 1PZ 0.06674 0.04195 -0.02667 -0.18354 0.21294 5 2 C 1S -0.28049 -0.02964 0.05034 -0.02378 -0.10164 6 1PX 0.21739 -0.27581 0.25073 0.03556 -0.01396 7 1PY -0.06062 0.14871 0.23575 0.28460 -0.08573 8 1PZ 0.17065 -0.11112 0.04653 -0.33588 0.33269 9 3 H 1S 0.20051 0.32720 0.11238 -0.06995 0.24851 10 4 H 1S -0.27849 0.17266 0.02211 0.24134 -0.24905 11 5 C 1S 0.20605 0.08960 0.02190 -0.00159 0.01085 12 1PX 0.02239 -0.27275 0.12300 -0.38059 -0.21601 13 1PY -0.28688 0.00457 -0.23109 -0.30770 0.27904 14 1PZ 0.24845 -0.05043 0.31417 0.00169 -0.09314 15 6 H 1S 0.30981 -0.04301 0.27469 0.04317 -0.23261 16 7 C 1S -0.24696 -0.01587 0.01963 0.02177 -0.04921 17 1PX -0.27117 0.31914 0.40377 -0.22657 -0.08809 18 1PY 0.17012 0.26454 -0.26418 -0.20444 -0.35865 19 1PZ 0.00449 0.05778 0.04497 -0.16712 0.09973 20 8 H 1S -0.24842 0.23239 0.23180 -0.19301 -0.15059 21 9 Cl 1S -0.06674 -0.12650 0.03773 -0.12835 -0.04470 22 1PX 0.10217 0.26069 -0.11242 0.42551 0.16792 23 1PY -0.07184 0.09800 -0.14775 0.01468 0.23873 24 1PZ 0.10106 0.04874 0.10327 0.12377 0.02994 25 1D 0 0.00062 -0.00447 0.00358 -0.00256 -0.00072 26 1D+1 0.01430 0.00198 0.00902 0.00365 0.00024 27 1D-1 0.00220 0.00010 -0.00026 -0.00180 0.00433 28 1D+2 0.01100 0.00406 0.00104 0.00643 -0.00156 29 1D-2 -0.01035 0.00724 -0.00824 -0.00116 0.00672 30 10 Cl 1S 0.15295 0.11509 -0.07745 -0.07354 -0.07792 31 1PX -0.12074 0.12799 0.16260 -0.05993 0.08605 32 1PY -0.23195 -0.26549 0.20886 0.26909 0.37441 33 1PZ -0.02214 -0.02479 0.07885 -0.03519 0.13878 34 1D 0 0.00556 0.00391 -0.00340 -0.00189 0.00159 35 1D+1 -0.00581 0.00231 -0.00101 -0.00019 0.00117 36 1D-1 -0.00261 -0.00066 0.00383 -0.00414 0.00529 37 1D+2 0.01375 0.00489 0.00100 -0.00602 -0.00564 38 1D-2 -0.01277 0.01325 0.01193 -0.00437 -0.00016 11 12 13 14 15 O O O O O Eigenvalues -- -0.48045 -0.47584 -0.46289 -0.40884 -0.40430 1 1 C 1S -0.05750 -0.04588 -0.00953 0.03068 0.04487 2 1PX 0.10428 0.31274 0.03515 0.11986 0.06461 3 1PY -0.09289 0.35015 -0.06510 -0.04654 -0.06495 4 1PZ 0.31535 -0.06328 -0.15552 0.06952 -0.10365 5 2 C 1S 0.03086 -0.05161 0.00378 0.03992 -0.05201 6 1PX -0.25570 -0.34740 -0.06520 -0.11820 0.03543 7 1PY 0.29592 -0.05505 0.13757 -0.03947 0.03410 8 1PZ 0.01652 -0.16346 0.19912 0.02305 -0.09374 9 3 H 1S -0.06531 0.27794 -0.07276 -0.00319 -0.03552 10 4 H 1S 0.24134 0.16322 -0.01387 0.02717 0.03681 11 5 C 1S -0.03886 0.05535 0.01268 0.00196 0.04483 12 1PX -0.04095 0.28476 -0.10965 0.01214 0.05895 13 1PY 0.07621 -0.02980 0.24463 0.06108 -0.10449 14 1PZ 0.31521 0.04474 0.32802 -0.02627 0.09397 15 6 H 1S 0.11364 0.16327 0.00855 -0.07146 0.15004 16 7 C 1S 0.04332 -0.02338 0.01857 -0.01849 -0.01977 17 1PX -0.19236 -0.13151 0.00608 -0.14807 -0.08931 18 1PY -0.00313 -0.16542 0.07243 -0.01458 0.00355 19 1PZ 0.37846 -0.20701 -0.30450 0.00658 -0.06679 20 8 H 1S -0.06978 -0.18107 -0.01054 -0.14814 -0.10441 21 9 Cl 1S 0.01671 0.05641 0.00206 0.00426 0.00530 22 1PX -0.19476 -0.31324 -0.20749 0.01928 -0.09726 23 1PY 0.10944 -0.10350 0.34554 -0.58273 0.53706 24 1PZ 0.25082 -0.15538 0.47800 0.29716 -0.40601 25 1D 0 0.00246 -0.00050 0.00305 -0.00039 0.00088 26 1D+1 0.00611 -0.00157 0.00781 -0.00180 0.00348 27 1D-1 0.00038 -0.00268 0.00368 -0.00009 -0.00067 28 1D+2 -0.00530 -0.00032 -0.00490 -0.00160 0.00161 29 1D-2 0.00319 -0.00073 0.00538 0.00329 -0.00326 30 10 Cl 1S -0.00054 -0.04663 0.00761 -0.00352 -0.00262 31 1PX -0.16152 -0.13476 0.10227 0.68989 0.61298 32 1PY -0.05239 0.32529 0.01474 -0.01565 -0.06968 33 1PZ 0.45895 -0.14001 -0.47106 0.02477 0.21774 34 1D 0 0.00396 -0.00058 -0.00071 0.00064 -0.00047 35 1D+1 -0.00199 -0.00242 -0.00160 -0.00017 -0.00150 36 1D-1 0.01102 -0.00432 -0.00735 0.00007 -0.00232 37 1D+2 -0.00130 0.00003 -0.00339 -0.00050 0.00121 38 1D-2 -0.00261 -0.00099 0.00114 -0.00538 -0.00466 16 17 18 19 20 O O V V V Eigenvalues -- -0.39223 -0.35374 -0.01145 0.02716 0.03231 1 1 C 1S 0.01562 0.01014 0.00977 -0.04866 0.03586 2 1PX 0.05426 -0.05134 0.07268 0.10556 -0.01153 3 1PY 0.10619 0.00233 0.05129 0.01863 0.02480 4 1PZ -0.37454 0.35892 -0.47267 0.10964 -0.32767 5 2 C 1S -0.00182 0.00274 -0.01309 0.06427 -0.00639 6 1PX 0.11163 0.11320 0.12901 0.12742 -0.10119 7 1PY -0.28404 -0.21572 -0.22936 -0.06908 0.24247 8 1PZ -0.20738 -0.34538 -0.29591 -0.07960 0.27847 9 3 H 1S 0.07295 0.05209 0.04211 -0.08694 -0.12786 10 4 H 1S -0.08487 0.05049 -0.05068 0.04198 -0.07039 11 5 C 1S 0.01644 -0.00930 0.04329 -0.19139 0.19471 12 1PX 0.06363 0.12224 -0.16306 0.30201 -0.20417 13 1PY -0.02929 -0.27645 0.32467 0.13046 -0.23563 14 1PZ -0.19655 -0.28449 0.35676 0.18569 -0.33144 15 6 H 1S -0.06105 0.01898 -0.00581 0.01177 -0.02078 16 7 C 1S -0.03110 -0.02381 -0.02009 -0.27533 -0.15355 17 1PX 0.07095 -0.03247 -0.05770 0.08791 -0.02376 18 1PY -0.00341 -0.06166 -0.08576 0.50838 0.34160 19 1PZ -0.20783 0.38872 0.55104 -0.00011 0.30215 20 8 H 1S 0.00730 0.00084 0.00799 0.00518 0.01686 21 9 Cl 1S -0.00047 -0.00034 -0.00305 0.04079 -0.03734 22 1PX -0.14468 -0.13855 0.00425 0.35868 -0.33466 23 1PY 0.13983 0.28383 -0.07954 0.06963 -0.03537 24 1PZ 0.50442 0.31393 -0.09131 0.05738 -0.02123 25 1D 0 -0.00146 -0.00228 0.00313 0.00785 -0.00885 26 1D+1 -0.00542 -0.00748 0.00714 -0.00364 0.00106 27 1D-1 -0.00122 -0.00395 0.00331 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-0.01177 0.03915 0.00693 24 1PZ -0.00648 0.00232 -0.00827 0.04061 0.00385 25 1D 0 -0.00010 0.00043 0.00003 -0.00081 -0.00005 26 1D+1 0.00050 -0.00015 0.00047 -0.00273 -0.00010 27 1D-1 0.00009 0.00016 0.00022 -0.00169 0.00002 28 1D+2 0.00003 -0.00051 -0.00038 0.00092 0.00020 29 1D-2 0.00098 -0.00079 0.00088 -0.00267 -0.00038 30 10 Cl 1S 0.05498 -0.01312 -0.09545 -0.01416 -0.00741 31 1PX 0.01746 0.07409 -0.07440 -0.02056 -0.05632 32 1PY 0.45858 -0.11300 -0.82663 -0.13980 -0.04654 33 1PZ 0.05600 -0.03208 -0.13371 0.18922 -0.01382 34 1D 0 -0.03190 -0.00104 0.00140 0.00599 -0.01530 35 1D+1 0.00210 0.00535 -0.00027 0.00088 0.00449 36 1D-1 0.01492 0.00054 -0.00526 0.02876 0.00968 37 1D+2 -0.05276 0.00556 0.00479 0.00540 -0.01967 38 1D-2 0.01129 0.03673 -0.00320 0.00049 0.02760 21 22 23 24 25 21 9 Cl 1S 1.98900 22 1PX -0.09179 1.22620 23 1PY -0.02132 -0.17079 1.93755 24 1PZ -0.02049 -0.16185 -0.05682 1.93380 25 1D 0 0.00014 -0.01575 -0.00257 -0.00156 0.00087 26 1D+1 0.00000 0.01154 0.00451 0.00496 -0.00025 27 1D-1 -0.00013 0.00326 0.00196 0.00188 0.00000 28 1D+2 -0.00024 0.02693 0.00500 0.00462 -0.00123 29 1D-2 -0.00014 0.01203 0.00465 0.00462 -0.00083 30 10 Cl 1S 0.00014 0.00039 0.00006 0.00076 -0.00022 31 1PX -0.00212 -0.01700 -0.00453 -0.00603 0.00106 32 1PY -0.00013 -0.00798 -0.00169 0.00325 -0.00047 33 1PZ 0.00026 0.00351 -0.01034 -0.00921 0.00029 34 1D 0 -0.00014 -0.00128 0.00058 0.00049 0.00023 35 1D+1 0.00016 0.00128 0.00032 0.00029 0.00005 36 1D-1 -0.00002 -0.00029 0.00070 0.00065 -0.00003 37 1D+2 0.00012 0.00048 -0.00088 -0.00064 -0.00026 38 1D-2 0.00003 0.00047 -0.00038 -0.00010 0.00031 26 27 28 29 30 26 1D+1 0.00144 27 1D-1 0.00025 0.00014 28 1D+2 0.00096 0.00003 0.00232 29 1D-2 0.00009 0.00015 0.00061 0.00161 30 10 Cl 1S -0.00010 -0.00002 0.00030 -0.00016 1.98868 31 1PX 0.00062 0.00011 -0.00150 0.00121 -0.00644 32 1PY -0.00038 -0.00014 0.00062 0.00033 -0.09740 33 1PZ 0.00117 0.00031 -0.00048 0.00068 -0.01233 34 1D 0 -0.00010 0.00001 -0.00040 -0.00014 0.00008 35 1D+1 -0.00034 -0.00003 -0.00025 0.00004 -0.00012 36 1D-1 0.00005 -0.00001 0.00007 -0.00005 -0.00008 37 1D+2 0.00025 -0.00004 0.00057 -0.00004 0.00027 38 1D-2 -0.00004 0.00003 -0.00047 -0.00024 0.00016 31 32 33 34 35 31 1PX 1.98738 32 1PY -0.05637 1.15769 33 1PZ -0.00321 -0.10242 1.94097 34 1D 0 -0.00156 -0.01706 -0.00003 0.00113 35 1D+1 0.00083 0.00021 0.00130 -0.00001 0.00014 36 1D-1 0.00002 0.00792 0.00489 -0.00027 0.00002 37 1D+2 -0.00145 -0.03142 -0.00381 0.00149 -0.00016 38 1D-2 -0.00011 0.00471 -0.00017 -0.00005 0.00024 36 37 38 36 1D-1 0.00103 37 1D+2 -0.00056 0.00290 38 1D-2 0.00016 -0.00033 0.00172 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10361 2 1PX 0.00000 0.96797 3 1PY 0.00000 0.00000 1.07071 4 1PZ 0.00000 0.00000 0.00000 1.00668 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10307 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 0.99253 7 1PY 0.00000 1.02355 8 1PZ 0.00000 0.00000 1.04779 9 3 H 1S 0.00000 0.00000 0.00000 0.83214 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82743 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 1.13384 12 1PX 0.00000 0.88228 13 1PY 0.00000 0.00000 1.02657 14 1PZ 0.00000 0.00000 0.00000 1.04486 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81743 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 1.13175 17 1PX 0.00000 1.06681 18 1PY 0.00000 0.00000 0.87615 19 1PZ 0.00000 0.00000 0.00000 1.04506 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82521 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 1.98900 22 1PX 0.00000 1.22620 23 1PY 0.00000 0.00000 1.93755 24 1PZ 0.00000 0.00000 0.00000 1.93380 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00087 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 0.00144 27 1D-1 0.00000 0.00014 28 1D+2 0.00000 0.00000 0.00232 29 1D-2 0.00000 0.00000 0.00000 0.00161 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.98868 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 1.98738 32 1PY 0.00000 1.15769 33 1PZ 0.00000 0.00000 1.94097 34 1D 0 0.00000 0.00000 0.00000 0.00113 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00014 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 0.00103 37 1D+2 0.00000 0.00290 38 1D-2 0.00000 0.00000 0.00172 Gross orbital populations: 1 1 1 C 1S 1.10361 2 1PX 0.96797 3 1PY 1.07071 4 1PZ 1.00668 5 2 C 1S 1.10307 6 1PX 0.99253 7 1PY 1.02355 8 1PZ 1.04779 9 3 H 1S 0.83214 10 4 H 1S 0.82743 11 5 C 1S 1.13384 12 1PX 0.88228 13 1PY 1.02657 14 1PZ 1.04486 15 6 H 1S 0.81743 16 7 C 1S 1.13175 17 1PX 1.06681 18 1PY 0.87615 19 1PZ 1.04506 20 8 H 1S 0.82521 21 9 Cl 1S 1.98900 22 1PX 1.22620 23 1PY 1.93755 24 1PZ 1.93380 25 1D 0 0.00087 26 1D+1 0.00144 27 1D-1 0.00014 28 1D+2 0.00232 29 1D-2 0.00161 30 10 Cl 1S 1.98868 31 1PX 1.98738 32 1PY 1.15769 33 1PZ 1.94097 34 1D 0 0.00113 35 1D+1 0.00014 36 1D-1 0.00103 37 1D+2 0.00290 38 1D-2 0.00172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166949 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.832139 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817432 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 4.119769 0.000000 0.000000 0.000000 8 H 0.000000 0.825206 0.000000 0.000000 9 Cl 0.000000 0.000000 7.092932 0.000000 10 Cl 0.000000 0.000000 0.000000 7.081632 Mulliken charges: 1 1 C -0.148966 2 C -0.166949 3 H 0.167861 4 H 0.172569 5 C -0.087544 6 H 0.182568 7 C -0.119769 8 H 0.174794 9 Cl -0.092932 10 Cl -0.081632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018895 2 C 0.005620 5 C 0.095024 7 C 0.055025 9 Cl -0.092932 10 Cl -0.081632 APT charges: 1 1 C -0.197677 2 C -0.263607 3 H 0.189460 4 H 0.189816 5 C 0.325668 6 H 0.155091 7 C 0.172818 8 H 0.200854 9 Cl -0.418698 10 Cl -0.353718 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008217 2 C -0.073790 5 C 0.480758 7 C 0.373672 9 Cl -0.418698 10 Cl -0.353718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4039 Y= 2.1147 Z= 0.4378 Tot= 2.5757 N-N= 1.331552211363D+02 E-N=-2.278153269186D+02 KE=-1.687996312984D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073279 -0.982158 2 O -1.016245 -0.772473 3 O -0.965394 -0.611729 4 O -0.920415 -0.676392 5 O -0.805067 -0.716401 6 O -0.710685 -0.656398 7 O -0.644760 -0.552332 8 O -0.588721 -0.484839 9 O -0.571529 -0.453322 10 O -0.515104 -0.433430 11 O -0.480455 -0.382549 12 O -0.475844 -0.388371 13 O -0.462887 -0.323826 14 O -0.408840 -0.231640 15 O -0.404302 -0.232034 16 O -0.392227 -0.267969 17 O -0.353743 -0.274121 18 V -0.011454 -0.249239 19 V 0.027159 -0.147272 20 V 0.032307 -0.179986 21 V 0.035192 -0.182269 22 V 0.141474 -0.170124 23 V 0.167935 -0.166847 24 V 0.177327 -0.166454 25 V 0.183913 -0.237021 26 V 0.188152 -0.213321 27 V 0.196204 -0.202403 28 V 0.210557 -0.209247 29 V 3.230628 3.213069 30 V 3.231067 3.212560 31 V 3.232930 3.212825 32 V 3.237568 3.215795 33 V 3.238115 3.216721 34 V 3.240603 3.220028 35 V 3.248164 3.215397 36 V 3.250538 3.219598 37 V 3.255278 3.219210 38 V 3.255611 3.219631 Total kinetic energy from orbitals=-1.687996312984D+01 Exact polarizability: 85.550 4.909 60.312 -0.646 -4.574 18.969 Approx polarizability: 52.252 3.793 48.951 1.384 -4.451 14.034 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 --- -1.8917 -0.0866 -0.0173 0.0353 2.1630 5.6088 Low frequencies --- 85.5920 119.9165 189.9575 Diagonal vibrational polarizability: 7.0622233 6.2265455 6.5899952 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 -- 85.5917 119.9161 189.9574 Red. masses -- 7.8743 2.4829 4.2480 Frc consts -- 0.0340 0.0210 0.0903 IR Inten -- 0.2192 0.8710 0.4768 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.03 0.02 0.05 -0.04 0.00 -0.03 0.02 2 6 0.09 0.08 -0.04 -0.04 0.12 0.17 -0.03 -0.04 0.20 3 1 0.11 0.08 0.05 0.11 0.05 -0.14 0.01 -0.02 -0.03 4 1 0.20 -0.16 -0.32 -0.21 0.36 0.52 0.02 -0.16 0.05 5 6 0.07 0.21 0.19 0.08 -0.10 -0.10 -0.13 0.08 0.31 6 1 0.01 0.50 0.50 0.17 -0.34 -0.38 -0.26 0.19 0.49 7 6 -0.01 -0.01 0.03 0.00 0.01 -0.14 0.05 0.02 -0.25 8 1 0.03 -0.17 0.05 0.05 0.00 -0.35 0.09 0.08 -0.59 9 17 0.22 -0.15 -0.04 0.04 -0.01 -0.02 -0.03 0.00 -0.12 10 17 -0.30 0.01 -0.04 -0.07 -0.01 0.07 0.07 -0.02 0.02 4 5 6 A A A Frequencies -- 245.5334 357.1546 416.2600 Red. masses -- 6.5993 4.8824 3.2283 Frc consts -- 0.2344 0.3669 0.3296 IR Inten -- 0.5400 2.3003 1.4792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.02 0.17 -0.02 0.20 -0.16 0.01 0.22 2 6 -0.15 0.40 0.00 0.15 0.05 -0.06 -0.06 -0.01 -0.13 3 1 0.21 0.00 0.00 0.12 -0.05 0.49 -0.24 -0.04 0.70 4 1 -0.13 0.55 0.14 0.40 0.12 -0.17 0.05 -0.13 -0.30 5 6 -0.10 0.34 -0.05 -0.10 0.12 -0.20 0.05 -0.03 -0.07 6 1 0.08 0.38 -0.10 -0.12 0.13 -0.15 0.10 0.08 0.01 7 6 -0.15 -0.12 0.04 0.23 0.03 -0.14 -0.13 0.01 -0.18 8 1 -0.16 -0.09 0.15 0.28 -0.02 -0.37 -0.11 0.07 -0.37 9 17 0.01 -0.11 0.02 -0.14 -0.11 0.04 0.09 0.05 0.02 10 17 0.14 -0.14 -0.01 -0.03 0.04 0.03 0.02 -0.05 0.03 7 8 9 A A A Frequencies -- 640.3325 778.4977 797.3089 Red. masses -- 5.7486 1.7470 3.7914 Frc consts -- 1.3888 0.6238 1.4200 IR Inten -- 10.1331 76.3979 74.1469 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.47 0.04 0.01 0.04 -0.07 -0.07 0.00 0.06 2 6 0.19 -0.03 0.08 -0.02 0.00 -0.05 -0.07 -0.02 0.01 3 1 0.12 0.46 -0.23 -0.26 -0.01 0.62 -0.29 0.13 -0.56 4 1 0.21 -0.39 -0.29 -0.22 0.13 0.22 0.04 0.00 -0.06 5 6 0.13 -0.07 -0.02 0.05 0.02 0.09 -0.18 0.01 -0.07 6 1 -0.11 -0.02 0.15 0.10 -0.13 -0.10 -0.05 0.03 -0.09 7 6 -0.20 0.10 0.01 0.10 0.14 -0.05 0.17 0.30 0.14 8 1 -0.10 -0.14 -0.08 0.01 -0.01 0.59 0.25 0.25 -0.48 9 17 -0.10 -0.03 -0.01 -0.02 -0.01 -0.01 0.07 0.02 0.02 10 17 0.03 -0.13 -0.02 -0.01 -0.06 0.00 -0.02 -0.12 -0.03 10 11 12 A A A Frequencies -- 860.5087 881.9199 935.6107 Red. masses -- 3.4447 1.7445 1.5489 Frc consts -- 1.5029 0.7994 0.7989 IR Inten -- 85.7313 14.9714 18.8083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.03 0.01 0.04 0.01 -0.04 -0.04 0.15 2 6 -0.10 0.12 -0.09 0.09 -0.10 -0.11 -0.01 0.01 -0.04 3 1 0.02 -0.06 -0.07 -0.05 0.03 0.06 0.11 0.05 -0.69 4 1 -0.20 -0.02 -0.11 -0.10 0.25 0.33 0.06 -0.05 -0.13 5 6 0.34 -0.02 0.10 -0.04 0.10 0.11 0.05 0.05 0.07 6 1 0.27 0.17 0.25 0.16 -0.44 -0.52 0.20 -0.25 -0.31 7 6 0.07 0.03 0.13 -0.07 -0.03 0.07 0.02 0.02 -0.10 8 1 0.18 0.16 -0.72 0.03 0.02 -0.51 -0.07 -0.03 0.48 9 17 -0.10 -0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.01 10 17 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 959.4344 1119.7206 1198.5556 Red. masses -- 1.2254 1.9171 1.0410 Frc consts -- 0.6646 1.4161 0.8811 IR Inten -- 57.1318 7.6178 0.4826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.09 -0.12 -0.06 0.00 0.01 0.01 2 6 0.06 -0.06 -0.07 0.17 0.01 0.10 -0.01 0.00 -0.03 3 1 -0.02 0.04 -0.24 -0.33 -0.06 0.00 0.67 -0.08 0.10 4 1 -0.21 0.44 0.57 0.46 0.16 -0.01 -0.25 -0.13 0.02 5 6 0.02 -0.02 -0.03 0.07 0.07 -0.03 -0.01 -0.01 0.00 6 1 -0.14 0.38 0.43 -0.05 -0.01 -0.02 -0.27 -0.15 0.02 7 6 -0.01 0.01 -0.03 -0.06 0.04 0.00 0.02 0.01 0.00 8 1 -0.03 0.00 0.08 -0.28 0.69 0.06 -0.16 0.58 0.03 9 17 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 10 17 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 1226.1089 1271.1036 1304.3907 Red. masses -- 1.1123 1.1835 1.7604 Frc consts -- 0.9852 1.1266 1.7648 IR Inten -- 1.7421 19.2248 6.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.06 -0.02 -0.03 0.13 0.09 0.02 2 6 -0.02 -0.04 0.01 -0.03 -0.01 -0.02 -0.14 0.01 -0.06 3 1 0.27 -0.02 0.06 0.47 -0.09 0.08 -0.43 0.14 -0.08 4 1 0.22 0.13 0.00 0.59 0.43 -0.06 0.45 0.41 -0.09 5 6 -0.06 -0.05 0.02 0.02 -0.03 0.03 -0.01 -0.07 0.05 6 1 0.80 0.39 -0.06 -0.22 -0.16 0.06 -0.23 -0.17 0.07 7 6 0.00 0.00 0.00 -0.03 0.08 0.01 0.04 -0.11 -0.01 8 1 -0.07 0.22 0.02 0.10 -0.35 -0.02 -0.13 0.49 0.04 9 17 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1757.8289 1780.2373 2718.6891 Red. masses -- 9.0180 9.9119 1.0723 Frc consts -- 16.4177 18.5082 4.6697 IR Inten -- 31.1010 40.1195 37.4202 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.23 0.03 0.52 -0.23 0.05 0.00 0.01 0.00 2 6 0.25 0.40 -0.20 -0.29 -0.28 0.10 0.01 -0.02 0.02 3 1 -0.23 -0.07 -0.07 0.04 -0.19 -0.03 -0.01 -0.09 -0.01 4 1 -0.25 -0.01 -0.14 -0.03 -0.16 0.13 -0.21 0.26 -0.28 5 6 -0.23 -0.36 0.19 0.15 0.24 -0.13 -0.02 0.05 -0.05 6 1 0.12 -0.18 0.20 -0.10 0.13 -0.12 0.34 -0.55 0.58 7 6 -0.26 0.22 -0.02 -0.36 0.30 -0.02 0.01 0.00 0.00 8 1 -0.19 -0.05 -0.06 -0.25 -0.01 -0.04 -0.17 -0.05 -0.03 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 22 23 24 A A A Frequencies -- 2721.1796 2734.3584 2742.0725 Red. masses -- 1.0692 1.0757 1.0760 Frc consts -- 4.6646 4.7386 4.7666 IR Inten -- 115.7077 121.9176 228.4021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.01 -0.05 -0.01 0.00 -0.03 0.00 2 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.04 0.04 3 1 -0.08 -0.65 -0.08 0.08 0.65 0.08 0.04 0.35 0.04 4 1 -0.05 0.06 -0.07 0.13 -0.18 0.19 -0.39 0.50 -0.55 5 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.02 6 1 0.01 -0.02 0.02 0.13 -0.21 0.22 -0.13 0.21 -0.22 7 6 -0.06 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 0.00 8 1 0.70 0.21 0.13 0.57 0.17 0.10 0.20 0.06 0.04 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 -- 367.620911650.667751983.97242 X 0.99986 0.01629 0.00315 Y -0.01623 0.99972 -0.01712 Z -0.00343 0.01707 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23561 0.05247 0.04366 Rotational constants (GHZ): 4.90925 1.09334 0.90966 Zero-point vibrational energy 166533.8 (Joules/Mol) 39.80252 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.15 172.53 273.31 353.27 513.87 (Kelvin) 598.90 921.29 1120.08 1147.15 1238.08 1268.88 1346.13 1380.41 1611.03 1724.45 1764.09 1828.83 1876.72 2529.12 2561.36 3911.58 3915.17 3934.13 3945.23 Zero-point correction= 0.063429 (Hartree/Particle) Thermal correction to Energy= 0.070034 Thermal correction to Enthalpy= 0.070978 Thermal correction to Gibbs Free Energy= 0.031379 Sum of electronic and zero-point Energies= 0.081510 Sum of electronic and thermal Energies= 0.088114 Sum of electronic and thermal Enthalpies= 0.089059 Sum of electronic and thermal Free Energies= 0.049459 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.947 21.747 83.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.310 Rotational 0.889 2.981 28.578 Vibrational 42.170 15.785 14.456 Vibration 1 0.601 1.959 3.758 Vibration 2 0.609 1.933 3.102 Vibration 3 0.633 1.854 2.228 Vibration 4 0.660 1.770 1.762 Vibration 5 0.732 1.561 1.134 Vibration 6 0.779 1.435 0.905 Q Log10(Q) Ln(Q) Total Bot 0.368879D-14 -14.433115 -33.233477 Total V=0 0.552462D+15 14.742303 33.945406 Vib (Bot) 0.177383D-27 -27.751089 -63.899244 Vib (Bot) 1 0.240396D+01 0.380928 0.877118 Vib (Bot) 2 0.170420D+01 0.231522 0.533098 Vib (Bot) 3 0.105362D+01 0.022685 0.052235 Vib (Bot) 4 0.796558D+00 -0.098782 -0.227455 Vib (Bot) 5 0.514167D+00 -0.288896 -0.665208 Vib (Bot) 6 0.423029D+00 -0.373630 -0.860315 Vib (V=0) 0.265662D+02 1.424329 3.279639 Vib (V=0) 1 0.295541D+01 0.470618 1.083637 Vib (V=0) 2 0.227604D+01 0.357180 0.822436 Vib (V=0) 3 0.166624D+01 0.221738 0.510571 Vib (V=0) 4 0.144048D+01 0.158508 0.364977 Vib (V=0) 5 0.121719D+01 0.085360 0.196548 Vib (V=0) 6 0.115495D+01 0.062561 0.144053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529455D+08 7.723829 17.784775 Rotational 0.392775D+06 5.594144 12.880993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029648 0.000034889 0.000030486 2 6 0.000002730 -0.000021534 0.000141312 3 1 0.000018279 -0.000009133 -0.000009946 4 1 0.000002048 0.000026761 0.000004259 5 6 0.000001960 -0.000060260 -0.000164684 6 1 -0.000003867 0.000050949 0.000000129 7 6 -0.000067094 -0.000022913 0.000047948 8 1 0.000004942 -0.000006076 -0.000011370 9 17 -0.000002335 0.000016703 -0.000007706 10 17 0.000013689 -0.000009384 -0.000030428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164684 RMS 0.000047311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164910 RMS 0.000036865 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 --- 0.00360 0.01713 0.02107 0.02500 0.02587 Eigenvalues --- 0.05029 0.05366 0.09146 0.09279 0.10710 Eigenvalues --- 0.11374 0.12772 0.13965 0.15128 0.21939 Eigenvalues --- 0.27031 0.27091 0.27405 0.29199 0.30220 Eigenvalues --- 0.31368 0.44247 0.77393 0.79645 Angle between quadratic step and forces= 74.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060379 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76634 -0.00001 0.00000 0.00000 0.00000 2.76635 R2 2.07562 0.00002 0.00000 0.00005 0.00005 2.07567 R3 2.52275 0.00006 0.00000 0.00007 0.00007 2.52282 R4 2.07164 0.00003 0.00000 0.00008 0.00008 2.07173 R5 2.52335 -0.00016 0.00000 -0.00022 -0.00022 2.52313 R6 2.05662 -0.00005 0.00000 -0.00021 -0.00021 2.05641 R7 3.26482 0.00000 0.00000 0.00019 0.00019 3.26501 R8 2.05715 0.00001 0.00000 0.00008 0.00008 2.05722 R9 3.25679 -0.00003 0.00000 -0.00020 -0.00020 3.25659 A1 1.99261 -0.00001 0.00000 0.00005 0.00005 1.99266 A2 2.20139 0.00003 0.00000 -0.00002 -0.00002 2.20137 A3 2.08895 -0.00002 0.00000 -0.00002 -0.00002 2.08893 A4 2.00022 0.00002 0.00000 0.00018 0.00018 2.00040 A5 2.16029 -0.00003 0.00000 -0.00032 -0.00032 2.15997 A6 2.12259 0.00000 0.00000 0.00014 0.00014 2.12272 A7 2.20858 0.00004 0.00000 0.00033 0.00033 2.20891 A8 2.09665 -0.00005 0.00000 -0.00028 -0.00028 2.09637 A9 1.97788 0.00001 0.00000 -0.00005 -0.00005 1.97783 A10 2.17799 -0.00003 0.00000 -0.00022 -0.00022 2.17776 A11 2.13319 0.00004 0.00000 0.00017 0.00017 2.13336 A12 1.97193 -0.00001 0.00000 0.00006 0.00006 1.97199 D1 0.74953 0.00001 0.00000 0.00129 0.00129 0.75082 D2 -2.37803 0.00001 0.00000 0.00147 0.00147 -2.37656 D3 -2.36842 0.00000 0.00000 0.00101 0.00101 -2.36741 D4 0.78720 0.00001 0.00000 0.00119 0.00119 0.78840 D5 3.11724 0.00001 0.00000 0.00006 0.00006 3.11730 D6 -0.01047 0.00000 0.00000 -0.00023 -0.00023 -0.01070 D7 0.00048 0.00000 0.00000 -0.00023 -0.00023 0.00025 D8 -3.12723 -0.00001 0.00000 -0.00053 -0.00053 -3.12776 D9 -0.00154 -0.00001 0.00000 -0.00065 -0.00065 -0.00219 D10 3.12648 0.00000 0.00000 -0.00017 -0.00017 3.12631 D11 -3.12816 -0.00001 0.00000 -0.00045 -0.00045 -3.12860 D12 -0.00014 0.00001 0.00000 0.00003 0.00003 -0.00011 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-8.199102D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,7) 1.335 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0002 ! ! R6 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(5,9) 1.7277 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(7,10) 1.7234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1681 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.1305 -DE/DX = 0.0 ! ! A3 A(3,1,7) 119.6878 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.6043 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.7755 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.6152 -DE/DX = 0.0 ! ! A7 A(2,5,6) 126.5423 -DE/DX = 0.0 ! ! A8 A(2,5,9) 120.1294 -DE/DX = 0.0 ! ! A9 A(6,5,9) 113.3244 -DE/DX = 0.0 ! ! A10 A(1,7,8) 124.7895 -DE/DX = 0.0 ! ! A11 A(1,7,10) 122.223 -DE/DX = 0.0 ! ! A12 A(8,7,10) 112.9833 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 42.945 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2513 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -135.7003 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 45.1034 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 178.6047 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) -0.5998 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 0.0274 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -179.1771 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -0.0883 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 179.1341 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -179.2302 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) -0.0078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H4Cl2|AS6115|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX T1-ring-open-min||0,1|C,-1.8459290668,1.567864341,0.1596662373|C,-1.57 11727162,2.44344776,1.3002032156|H,-1.2391416783,1.7843860541,-0.72991 21434|H,-1.4571355569,3.5034342149,1.0448151503|C,-1.4481452132,2.0090 469479,2.5568590023|H,-1.5333176997,0.978989444,2.8976803615|C,-2.7549 878336,0.5910996399,0.1182154996|H,-2.9561956896,-0.0336841635,-0.7502 323207|Cl,-1.1007733407,3.1242554672,3.8298365766|Cl,-3.756283795,0.20 97358844,1.468081931||Version=EM64W-G09RevD.01|State=1-A|HF=0.0180804| RMSD=1.304e-009|RMSF=4.731e-005|ZeroPoint=0.0634294|Thermal=0.0700341| Dipole=0.2953625,-0.1465343,-0.9582352|DipoleDeriv=-0.2730104,-0.00650 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00000938,0.00003043|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:00:16 2018.