Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7112. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.3435 1.53266 -0.02371 C -3.60463 0.33672 -0.61186 C -0.92278 -0.49129 0.34494 C -2.20994 -0.90487 0.55146 C -1.00686 1.41744 -0.70343 C -2.00623 2.05825 -0.04443 H -4.07767 2.0286 0.61123 H -2.63999 -1.76283 0.05637 H 0.02537 1.73574 -0.6322 H -1.8007 2.90483 0.61142 N -0.08315 -1.13234 -0.63192 H 0.87422 -1.25589 -0.33201 H -0.45373 -1.99923 -0.99945 H -3.07198 -0.1009 -1.45587 H -1.18282 0.77705 -1.56499 H -2.77275 -0.57981 1.4154 H -0.39572 0.15113 1.06147 Cl -5.15177 -0.41685 -0.32999 Add virtual bond connecting atoms C2 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C3 Dist= 4.12D+00. Add virtual bond connecting atoms C5 and H17 Dist= 4.26D+00. Add virtual bond connecting atoms H14 and C4 Dist= 4.40D+00. Add virtual bond connecting atoms H14 and H8 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3581 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.437 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,4) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.7438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3677 calculate D2E/DX2 analytically ! ! R8 R(3,5) 2.1793 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4388 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.3278 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0811 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3578 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(5,17) 2.2565 calculate D2E/DX2 analytically ! ! R18 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.2881 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0108 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6551 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5625 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9558 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 98.3999 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 126.5167 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 118.7597 calculate D2E/DX2 analytically ! ! A7 A(4,2,18) 103.4793 calculate D2E/DX2 analytically ! ! A8 A(14,2,18) 112.6622 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 107.5287 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 121.1316 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 122.0409 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 94.9409 calculate D2E/DX2 analytically ! ! A13 A(11,3,17) 115.082 calculate D2E/DX2 analytically ! ! A14 A(2,4,3) 110.2508 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 87.3342 calculate D2E/DX2 analytically ! ! A16 A(2,4,16) 85.5751 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 123.0806 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 96.5384 calculate D2E/DX2 analytically ! ! A19 A(3,4,16) 121.3116 calculate D2E/DX2 analytically ! ! A20 A(8,4,16) 113.4493 calculate D2E/DX2 analytically ! ! A21 A(14,4,16) 113.108 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 102.021 calculate D2E/DX2 analytically ! ! A23 A(3,5,9) 100.8992 calculate D2E/DX2 analytically ! ! A24 A(3,5,15) 82.6252 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 122.0801 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 122.8997 calculate D2E/DX2 analytically ! ! A27 A(6,5,17) 94.852 calculate D2E/DX2 analytically ! ! A28 A(9,5,15) 112.2995 calculate D2E/DX2 analytically ! ! A29 A(9,5,17) 81.6796 calculate D2E/DX2 analytically ! ! A30 A(15,5,17) 109.445 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.2864 calculate D2E/DX2 analytically ! ! A32 A(1,6,10) 116.7877 calculate D2E/DX2 analytically ! ! A33 A(5,6,10) 121.3039 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 113.9358 calculate D2E/DX2 analytically ! ! A35 A(3,11,13) 114.4923 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 110.482 calculate D2E/DX2 analytically ! ! A37 A(2,14,8) 82.6511 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) 58.5783 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -28.5357 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 169.0547 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -110.7969 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,14) 162.0891 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,18) -0.3205 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.5633 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -167.5082 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 173.3184 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 2.247 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,3) -62.2304 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,8) 173.3512 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,16) 59.5752 calculate D2E/DX2 analytically ! ! D14 D(18,2,4,3) 175.39 calculate D2E/DX2 analytically ! ! D15 D(18,2,4,8) 50.9716 calculate D2E/DX2 analytically ! ! D16 D(18,2,4,16) -62.8044 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,8) 119.558 calculate D2E/DX2 analytically ! ! D18 D(18,2,14,8) -77.1263 calculate D2E/DX2 analytically ! ! D19 D(5,3,4,2) 11.2715 calculate D2E/DX2 analytically ! ! D20 D(5,3,4,8) 111.709 calculate D2E/DX2 analytically ! ! D21 D(5,3,4,14) 36.0554 calculate D2E/DX2 analytically ! ! D22 D(5,3,4,16) -86.092 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,2) -95.9633 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,8) 4.4742 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,14) -71.1795 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,16) 166.6732 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,2) 99.8302 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,8) -159.7323 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,14) 124.614 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,16) 2.4667 calculate D2E/DX2 analytically ! ! D31 D(4,3,5,6) 42.6482 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,9) 169.0889 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,15) -79.5208 calculate D2E/DX2 analytically ! ! D34 D(11,3,5,6) 167.5037 calculate D2E/DX2 analytically ! ! D35 D(11,3,5,9) -66.0557 calculate D2E/DX2 analytically ! ! D36 D(11,3,5,15) 45.3347 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,12) -140.0592 calculate D2E/DX2 analytically ! ! D38 D(4,3,11,13) -11.5302 calculate D2E/DX2 analytically ! ! D39 D(5,3,11,12) 106.0256 calculate D2E/DX2 analytically ! ! D40 D(5,3,11,13) -125.4454 calculate D2E/DX2 analytically ! ! D41 D(17,3,11,12) 25.1831 calculate D2E/DX2 analytically ! ! D42 D(17,3,11,13) 153.7121 calculate D2E/DX2 analytically ! ! D43 D(8,4,14,2) 115.3075 calculate D2E/DX2 analytically ! ! D44 D(3,5,6,1) -61.4449 calculate D2E/DX2 analytically ! ! D45 D(3,5,6,10) 109.2232 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,1) -172.6455 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,10) -1.9773 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,1) 27.4922 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,10) -161.8397 calculate D2E/DX2 analytically ! ! D50 D(17,5,6,1) -89.4333 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,10) 81.2349 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 108. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343498 1.532663 -0.023706 2 6 0 -3.604632 0.336722 -0.611857 3 6 0 -0.922780 -0.491289 0.344938 4 6 0 -2.209942 -0.904867 0.551458 5 6 0 -1.006861 1.417437 -0.703431 6 6 0 -2.006229 2.058251 -0.044432 7 1 0 -4.077667 2.028602 0.611234 8 1 0 -2.639986 -1.762825 0.056366 9 1 0 0.025371 1.735739 -0.632196 10 1 0 -1.800695 2.904827 0.611417 11 7 0 -0.083146 -1.132335 -0.631924 12 1 0 0.874221 -1.255893 -0.332006 13 1 0 -0.453734 -1.999226 -0.999447 14 1 0 -3.071980 -0.100896 -1.455866 15 1 0 -1.182819 0.777049 -1.564988 16 1 0 -2.772754 -0.579808 1.415399 17 1 0 -0.395723 0.151128 1.061468 18 17 0 -5.151767 -0.416851 -0.329994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358082 0.000000 3 C 3.176815 2.965365 0.000000 4 C 2.749057 2.200001 1.367656 0.000000 5 C 2.436222 2.815092 2.179308 2.900904 0.000000 6 C 1.436997 2.416718 2.797432 3.029299 1.357814 7 H 1.090004 2.140601 4.046489 3.478104 3.395838 8 H 3.370695 2.405236 2.156125 1.079882 3.654922 9 H 3.429399 3.890319 2.610256 3.656564 1.082540 10 H 2.160198 3.368345 3.517862 3.832081 2.138066 11 N 4.254649 3.815678 1.438814 2.444462 2.712877 12 H 5.065594 4.761813 2.066902 3.227350 3.289851 13 H 4.666588 3.941451 2.073945 2.585961 3.473782 14 H 2.189365 1.089761 2.830965 2.327838 2.671369 15 H 2.759536 2.639607 2.307405 2.891914 1.087814 16 H 2.619028 2.375251 2.139188 1.081117 3.405408 17 H 3.431562 3.623749 1.097226 2.160238 2.256523 18 Cl 2.676612 1.743831 4.283154 3.109574 4.548001 6 7 8 9 10 6 C 0.000000 7 H 2.172932 0.000000 8 H 3.874588 4.092643 0.000000 9 H 2.139364 4.297302 4.451763 0.000000 10 H 1.090446 2.439748 4.774879 2.499571 0.000000 11 N 3.771370 5.243392 2.721891 2.870126 4.560104 12 H 4.400368 6.016544 3.571759 3.124183 5.035555 13 H 4.448080 5.652485 2.439329 3.783435 5.334690 14 H 2.791037 3.133540 2.288115 3.693947 3.863185 15 H 2.152109 3.831771 3.347101 1.802473 3.105793 16 H 3.110952 3.025439 1.806690 4.169401 3.705937 17 H 2.730176 4.157443 3.116113 2.357289 3.123996 18 Cl 4.012740 2.831932 2.875754 5.614956 4.811391 11 12 13 14 15 11 N 0.000000 12 H 1.010826 0.000000 13 H 1.011884 1.661772 0.000000 14 H 3.267396 4.262579 3.266066 0.000000 15 H 2.392830 3.143964 2.925595 2.086055 0.000000 16 H 3.425027 4.100115 3.636493 2.926270 3.640283 17 H 2.147687 2.352496 2.979053 3.682776 2.812395 18 Cl 5.127767 6.084121 5.002359 2.385986 4.324715 16 17 18 16 H 0.000000 17 H 2.511934 0.000000 18 Cl 2.955107 4.987857 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740334 1.381529 0.178925 2 6 0 -1.001468 0.185588 -0.409226 3 6 0 1.680384 -0.642423 0.547569 4 6 0 0.393222 -1.056001 0.754089 5 6 0 1.596303 1.266303 -0.500800 6 6 0 0.596935 1.907117 0.158199 7 1 0 -1.474503 1.877468 0.813865 8 1 0 -0.036822 -1.913959 0.258997 9 1 0 2.628535 1.584605 -0.429565 10 1 0 0.802469 2.753693 0.814048 11 7 0 2.520018 -1.283469 -0.429293 12 1 0 3.477385 -1.407026 -0.129375 13 1 0 2.149430 -2.150360 -0.796816 14 1 0 -0.468816 -0.252030 -1.253235 15 1 0 1.420345 0.625915 -1.362357 16 1 0 -0.169590 -0.730942 1.618030 17 1 0 2.207441 -0.000006 1.264099 18 17 0 -2.548603 -0.567986 -0.127363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6183340 1.0818866 0.8396903 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9686263424 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929173187890E-01 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.03D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.03D-03 Max=2.52D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.02D-04 Max=6.12D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.09D-04 Max=1.61D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.20D-05 Max=1.90D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.39D-06 Max=4.29D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.06D-06 Max=1.25D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.53D-07 Max=2.64D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 25 RMS=3.87D-08 Max=3.04D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=7.22D-09 Max=7.05D-08 NDo= 57 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16711 -1.06402 -0.98421 -0.94004 -0.90871 Alpha occ. eigenvalues -- -0.80394 -0.76420 -0.67348 -0.65934 -0.61941 Alpha occ. eigenvalues -- -0.59630 -0.55895 -0.52492 -0.51830 -0.48840 Alpha occ. eigenvalues -- -0.47526 -0.46382 -0.45099 -0.42948 -0.39651 Alpha occ. eigenvalues -- -0.39195 -0.33237 -0.31323 Alpha virt. eigenvalues -- 0.00570 0.02402 0.04321 0.08186 0.11173 Alpha virt. eigenvalues -- 0.17200 0.18590 0.18832 0.19524 0.19625 Alpha virt. eigenvalues -- 0.20941 0.21069 0.21634 0.22861 0.23222 Alpha virt. eigenvalues -- 0.23315 0.24173 0.24377 0.24937 3.26802 Alpha virt. eigenvalues -- 3.26941 3.27027 3.28635 3.28654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16711 -1.06402 -0.98421 -0.94004 -0.90871 1 1 C 1S 0.04828 0.46120 -0.00771 -0.20053 -0.36537 2 1PX 0.01743 0.07853 -0.14255 -0.03226 0.09030 3 1PY -0.01565 -0.09313 -0.10762 -0.04157 0.10925 4 1PZ -0.00685 -0.05330 -0.02243 0.01348 0.02906 5 2 C 1S 0.05485 0.42576 0.27481 -0.03575 -0.29316 6 1PX 0.02004 0.04685 -0.13076 0.03509 -0.07664 7 1PY 0.00278 0.10236 -0.05841 -0.10444 -0.15709 8 1PZ 0.00577 0.05740 0.01499 -0.00263 -0.05630 9 3 C 1S 0.37823 0.08409 -0.06346 0.43193 0.07990 10 1PX 0.08499 -0.09817 0.00412 -0.23534 0.03282 11 1PY -0.10125 0.05881 -0.05071 -0.02774 0.06602 12 1PZ -0.11336 0.02844 -0.00703 0.10236 0.00043 13 4 C 1S 0.16030 0.17283 0.01244 0.56720 -0.06017 14 1PX 0.09574 -0.01218 -0.04456 0.13113 0.05165 15 1PY 0.00894 0.05694 -0.01835 0.03331 0.00435 16 1PZ -0.03813 -0.01667 -0.00861 0.00349 0.00562 17 5 C 1S 0.09526 0.29429 -0.32256 -0.07753 0.41244 18 1PX -0.00567 -0.11589 0.06390 0.05069 0.01079 19 1PY -0.03212 0.02687 -0.05089 -0.07379 0.05344 20 1PZ 0.01263 0.05107 -0.05239 -0.00693 0.03561 21 6 C 1S 0.06020 0.40477 -0.32798 -0.21576 0.17020 22 1PX 0.00947 -0.04334 -0.07940 0.03970 0.25022 23 1PY -0.02787 -0.10768 0.03783 -0.00375 -0.00061 24 1PZ -0.00869 -0.04097 0.03615 0.01389 -0.06014 25 7 H 1S 0.01254 0.15294 0.01181 -0.08597 -0.16133 26 8 H 1S 0.06767 0.06962 0.02910 0.22535 -0.04220 27 9 H 1S 0.04234 0.09198 -0.12981 -0.02309 0.20666 28 10 H 1S 0.01740 0.13300 -0.13194 -0.09249 0.08295 29 11 N 1S 0.75083 -0.19217 0.06094 -0.25286 -0.05583 30 1PX -0.03663 -0.03327 0.01469 -0.14536 -0.01714 31 1PY -0.04979 0.04516 -0.03791 0.09118 0.06210 32 1PZ 0.12481 -0.01249 -0.00666 0.06098 0.01946 33 12 H 1S 0.27780 -0.08474 0.02734 -0.15046 -0.02560 34 13 H 1S 0.27895 -0.07330 0.03531 -0.09929 -0.04728 35 14 H 1S 0.03572 0.17258 0.08776 0.02556 -0.09923 36 15 H 1S 0.06277 0.12590 -0.11465 -0.01068 0.15199 37 16 H 1S 0.04348 0.09457 0.01469 0.23282 -0.04451 38 17 H 1S 0.12846 0.05119 -0.05418 0.16579 0.07658 39 18 Cl 1S 0.01411 0.22849 0.73017 -0.08719 0.55172 40 1PX 0.01310 0.11740 0.15793 0.00662 -0.04994 41 1PY 0.00421 0.06540 0.07844 -0.02553 -0.04647 42 1PZ -0.00092 -0.01094 -0.02966 0.00543 -0.00811 43 1D 0 -0.00254 -0.01419 -0.00689 -0.00043 0.01015 44 1D+1 0.00006 -0.00199 -0.00400 0.00335 0.00021 45 1D-1 -0.00019 -0.00066 -0.00172 -0.00087 -0.00035 46 1D+2 0.00328 0.01140 0.00743 0.00750 -0.00477 47 1D-2 0.00157 0.02012 0.00954 -0.00779 -0.01557 6 7 8 9 10 O O O O O Eigenvalues -- -0.80394 -0.76420 -0.67348 -0.65934 -0.61941 1 1 C 1S -0.22522 0.15708 -0.24749 -0.02772 0.02166 2 1PX -0.11634 -0.10896 0.23238 -0.07246 0.33084 3 1PY -0.26625 -0.02153 -0.00222 -0.04591 -0.06142 4 1PZ -0.15859 -0.00184 -0.10863 0.05942 -0.17523 5 2 C 1S 0.37990 0.01037 0.23000 0.02451 -0.09080 6 1PX 0.02424 -0.05408 0.05389 -0.06834 0.31326 7 1PY -0.07969 0.15621 -0.24670 -0.03085 0.10323 8 1PZ -0.11858 0.03649 -0.26094 0.09436 -0.08368 9 3 C 1S -0.09564 0.40187 0.11293 -0.06588 -0.02285 10 1PX 0.05420 0.25098 0.10360 0.10637 -0.05057 11 1PY 0.06769 0.13218 0.00247 0.19694 0.08861 12 1PZ -0.07475 0.04225 0.02369 0.28690 0.06870 13 4 C 1S -0.11264 -0.33625 -0.11767 0.11932 0.01385 14 1PX -0.08434 0.22506 0.05163 -0.19887 0.00014 15 1PY 0.01362 0.12965 0.02332 0.05652 0.09132 16 1PZ -0.06052 0.00167 -0.06501 0.23532 0.04166 17 5 C 1S 0.32016 -0.03314 -0.26091 0.00970 -0.03722 18 1PX 0.10070 0.08600 -0.19000 0.08980 -0.26357 19 1PY -0.06915 -0.11982 0.10759 0.07341 -0.17685 20 1PZ -0.11396 -0.00827 0.18515 0.09088 -0.10838 21 6 C 1S -0.29447 -0.15324 0.27295 -0.00444 -0.03709 22 1PX 0.21512 -0.07924 0.04699 0.09250 -0.21809 23 1PY -0.10947 -0.04305 0.12117 0.04444 -0.30910 24 1PZ -0.15570 0.01964 0.09495 0.05926 -0.19475 25 7 H 1S -0.17781 0.10659 -0.25141 0.02590 -0.21672 26 8 H 1S -0.01757 -0.27625 -0.05330 0.01558 -0.05331 27 9 H 1S 0.18818 0.01804 -0.21303 0.08098 -0.21585 28 10 H 1S -0.21256 -0.09117 0.22916 0.05293 -0.28030 29 11 N 1S 0.01316 -0.09783 -0.01712 0.00548 0.00419 30 1PX 0.01957 -0.05832 0.00857 0.58781 0.21028 31 1PY 0.03304 0.29840 0.08626 0.05686 0.00169 32 1PZ -0.03119 0.23015 0.12555 0.09230 -0.01700 33 12 H 1S 0.00959 -0.04177 0.01464 0.39712 0.14061 34 13 H 1S -0.00785 -0.23067 -0.09018 -0.19990 -0.04960 35 14 H 1S 0.26425 -0.07036 0.29780 -0.05771 0.06383 36 15 H 1S 0.22343 0.01909 -0.21633 -0.09043 0.12486 37 16 H 1S -0.05387 -0.20026 -0.10501 0.24720 0.03684 38 17 H 1S -0.02905 0.31527 0.09108 0.19680 0.02246 39 18 Cl 1S -0.23888 0.01053 -0.07420 -0.04442 0.13870 40 1PX 0.16164 -0.03433 0.14771 0.08700 -0.30011 41 1PY 0.05776 0.04997 -0.01777 0.03725 -0.18918 42 1PZ -0.05537 0.00226 -0.11705 0.02622 0.03001 43 1D 0 -0.00676 0.00056 -0.00050 -0.00184 0.00602 44 1D+1 -0.01117 -0.00152 -0.01417 0.00515 0.00052 45 1D-1 -0.00496 0.00174 -0.00568 0.00056 -0.00090 46 1D+2 0.01362 -0.00917 0.01303 0.00282 -0.00125 47 1D-2 0.00929 0.00888 -0.00038 0.00161 -0.00861 11 12 13 14 15 O O O O O Eigenvalues -- -0.59630 -0.55895 -0.52492 -0.51830 -0.48840 1 1 C 1S 0.05237 0.04804 0.04392 0.03572 -0.07440 2 1PX 0.06033 0.04230 -0.16051 0.04819 0.08541 3 1PY 0.17922 0.35685 0.05908 -0.19961 -0.18743 4 1PZ 0.08762 0.16450 -0.14498 -0.13366 0.07869 5 2 C 1S -0.05800 0.00012 0.01280 0.07057 0.03686 6 1PX 0.06839 0.05036 -0.00550 0.37136 0.04548 7 1PY -0.13644 -0.27430 0.16566 0.21137 -0.02626 8 1PZ -0.06964 -0.30115 -0.18632 -0.06290 0.21578 9 3 C 1S -0.08128 0.02109 0.02714 -0.01913 -0.02574 10 1PX 0.22552 -0.11796 -0.28212 0.09613 -0.35174 11 1PY -0.11395 0.16232 -0.26758 0.03789 -0.00443 12 1PZ -0.30583 0.15475 0.07417 0.00492 -0.28713 13 4 C 1S 0.09029 -0.03691 0.05381 -0.00012 0.02959 14 1PX -0.27115 0.09032 0.41023 -0.10766 0.16798 15 1PY -0.25564 0.12665 -0.17177 -0.01751 0.40288 16 1PZ -0.14695 0.01656 -0.23408 0.00833 -0.03775 17 5 C 1S 0.01347 0.02194 0.03543 -0.05168 -0.03016 18 1PX 0.07062 0.22085 0.04454 0.43813 0.07327 19 1PY -0.10990 -0.20729 0.16680 0.10623 -0.16476 20 1PZ -0.16382 -0.22589 -0.05492 0.11095 -0.07244 21 6 C 1S -0.00751 -0.05685 -0.01568 -0.05361 0.02092 22 1PX -0.17909 -0.28433 0.06562 -0.00888 -0.00741 23 1PY 0.05132 0.13103 0.11731 0.18379 0.12448 24 1PZ 0.03294 0.15089 -0.11438 0.21107 0.24284 25 7 H 1S 0.08760 0.18480 0.05958 -0.12467 -0.11381 26 8 H 1S 0.28801 -0.09920 0.06972 0.03623 -0.26193 27 9 H 1S 0.02743 0.11119 0.07767 0.30379 -0.00765 28 10 H 1S 0.01529 0.07242 0.01620 0.16520 0.19890 29 11 N 1S 0.03510 -0.02510 -0.09611 0.00742 0.09972 30 1PX 0.02669 0.09299 0.32090 -0.09038 0.11687 31 1PY 0.42381 -0.15994 -0.06766 -0.01439 0.25052 32 1PZ 0.27127 -0.20362 0.16602 -0.02784 -0.07896 33 12 H 1S 0.04979 0.03629 0.25049 -0.07030 0.09133 34 13 H 1S -0.31956 0.13073 -0.13103 0.04932 -0.16154 35 14 H 1S 0.08369 0.26663 0.06053 0.11938 -0.07390 36 15 H 1S 0.13587 0.20382 -0.03059 -0.16148 0.10371 37 16 H 1S 0.01676 -0.02422 -0.29759 0.03740 0.02798 38 17 H 1S -0.15076 0.11242 -0.17178 0.06199 -0.30030 39 18 Cl 1S 0.01368 -0.00773 0.02430 0.10003 -0.00464 40 1PX -0.00168 0.04622 -0.17078 -0.40633 0.05124 41 1PY -0.09831 -0.09271 0.05219 -0.21282 0.02873 42 1PZ -0.00520 -0.14892 -0.11327 0.07505 0.15151 43 1D 0 -0.00040 0.00229 0.00059 0.00178 -0.00046 44 1D+1 0.00003 -0.00953 -0.00726 0.00093 0.00414 45 1D-1 0.00006 -0.00091 -0.00187 -0.00031 0.00244 46 1D+2 0.00365 0.00393 -0.00698 -0.00065 0.00285 47 1D-2 -0.00755 -0.00305 0.00215 -0.00312 0.00289 16 17 18 19 20 O O O O O Eigenvalues -- -0.47526 -0.46382 -0.45099 -0.42948 -0.39651 1 1 C 1S -0.03234 -0.02516 0.08161 -0.00686 -0.05168 2 1PX -0.03869 0.34926 0.30006 -0.06553 0.07298 3 1PY 0.07378 -0.12500 0.11110 -0.06794 0.13996 4 1PZ -0.28084 -0.19821 0.02121 0.12974 0.07331 5 2 C 1S 0.01359 0.00771 -0.01395 0.05421 0.01927 6 1PX -0.12873 -0.18614 -0.06933 0.18288 0.05616 7 1PY 0.18686 0.07938 -0.14870 -0.13457 -0.12907 8 1PZ -0.18270 0.22370 0.00182 0.13187 -0.12794 9 3 C 1S -0.02626 0.02805 -0.02287 0.02116 -0.00578 10 1PX 0.09594 0.06106 -0.05886 0.09176 0.01449 11 1PY -0.22803 -0.00546 -0.21694 -0.24996 -0.02138 12 1PZ 0.03407 0.15449 -0.05443 0.13469 -0.00348 13 4 C 1S 0.04284 -0.01970 -0.00069 -0.07618 -0.00325 14 1PX -0.01491 0.04166 0.09769 0.06823 -0.01513 15 1PY 0.08481 -0.24211 0.12529 0.01577 0.01905 16 1PZ 0.48033 -0.13817 0.15606 0.09275 0.00009 17 5 C 1S -0.00623 -0.02017 0.02899 0.02541 0.00265 18 1PX -0.03069 0.18389 0.29881 -0.08267 0.03876 19 1PY 0.06144 -0.12598 0.23655 0.08526 0.03263 20 1PZ -0.31838 -0.22807 0.20063 -0.22058 0.05992 21 6 C 1S 0.04341 0.05974 -0.01059 -0.01314 0.00440 22 1PX -0.07566 -0.31112 -0.23412 0.05848 -0.05763 23 1PY 0.27693 0.10210 -0.28007 0.12158 -0.07836 24 1PZ -0.13721 0.09287 -0.11711 -0.06572 -0.02100 25 7 H 1S -0.09464 -0.33481 -0.06569 0.06913 0.03644 26 8 H 1S -0.19756 0.16681 -0.16098 -0.09645 -0.01586 27 9 H 1S -0.03026 0.09095 0.30756 -0.04572 0.04613 28 10 H 1S 0.12155 0.09799 -0.28572 0.04978 -0.07510 29 11 N 1S 0.02887 -0.08496 -0.00037 -0.11877 -0.01706 30 1PX -0.12770 0.04801 -0.04317 -0.03358 -0.00875 31 1PY 0.03439 -0.14909 -0.01716 -0.25236 -0.03960 32 1PZ 0.14361 0.00729 0.17792 0.32777 0.05868 33 12 H 1S -0.06946 0.02838 0.00211 0.02624 0.00376 34 13 H 1S -0.03700 0.07134 -0.05077 0.03472 0.00549 35 14 H 1S -0.00364 -0.22318 -0.02555 0.07260 0.17239 36 15 H 1S 0.15159 0.13269 -0.26444 0.10562 -0.05073 37 16 H 1S 0.31190 -0.15931 0.08462 0.00395 0.01245 38 17 H 1S -0.09519 0.12274 -0.16651 -0.01837 -0.00778 39 18 Cl 1S -0.00405 -0.03951 -0.02629 0.01203 0.00221 40 1PX -0.10034 0.23902 0.23755 0.19171 -0.22880 41 1PY 0.19760 0.17301 -0.08497 -0.43743 0.66344 42 1PZ -0.16876 0.09830 -0.11703 0.50547 0.61094 43 1D 0 0.00298 -0.00212 0.00124 -0.00105 0.00101 44 1D+1 -0.00236 0.00251 -0.00079 0.00185 -0.00438 45 1D-1 -0.00458 -0.00194 -0.00042 0.00332 -0.00129 46 1D+2 -0.00425 0.00116 0.00299 0.00327 0.00395 47 1D-2 0.00394 0.00079 0.00004 -0.00015 -0.00294 21 22 23 24 25 O O O V V Eigenvalues -- -0.39195 -0.33237 -0.31323 0.00570 0.02402 1 1 C 1S -0.03150 -0.00561 0.00297 0.00459 -0.01716 2 1PX 0.07792 0.05649 -0.12432 -0.12489 0.09811 3 1PY -0.20843 -0.05668 0.21761 0.18814 -0.21537 4 1PZ 0.31781 0.15028 -0.35253 -0.29365 0.30671 5 2 C 1S 0.01651 0.01472 -0.06226 0.08235 0.03267 6 1PX 0.07363 0.16848 -0.13764 0.25579 -0.09606 7 1PY -0.06328 -0.20200 0.14913 -0.33453 0.05668 8 1PZ 0.08479 0.29801 -0.14024 0.41680 -0.08490 9 3 C 1S -0.03448 0.05572 0.03125 -0.01445 0.07819 10 1PX 0.07850 0.02120 -0.05912 0.02758 -0.11832 11 1PY -0.18912 0.12987 0.23866 -0.09527 0.42394 12 1PZ 0.01795 -0.04554 -0.28338 0.03944 -0.40465 13 4 C 1S -0.03375 0.01065 0.04359 -0.03470 -0.05431 14 1PX -0.01480 -0.18588 -0.24874 0.09749 0.19012 15 1PY -0.02949 0.30044 0.30422 -0.13754 -0.33625 16 1PZ 0.06135 -0.30603 -0.23397 0.14049 0.31329 17 5 C 1S 0.06254 -0.05742 0.01664 0.05877 -0.01192 18 1PX -0.02200 -0.01888 0.02881 0.04841 0.01483 19 1PY -0.25729 0.36410 -0.19774 -0.39920 -0.04298 20 1PZ 0.06460 -0.28287 0.17523 0.35720 0.06073 21 6 C 1S -0.01995 0.00211 -0.00615 0.00282 0.02115 22 1PX 0.08300 -0.07481 -0.02142 -0.05139 -0.10175 23 1PY -0.19635 0.24739 0.04080 0.22453 0.22584 24 1PZ 0.34943 -0.35772 0.00258 -0.27177 -0.28781 25 7 H 1S 0.01222 0.02095 -0.02107 0.02004 -0.00352 26 8 H 1S -0.02785 -0.01292 0.00211 -0.04131 0.03287 27 9 H 1S -0.04658 0.02914 -0.01047 -0.00892 -0.00452 28 10 H 1S 0.05494 -0.03795 0.02998 0.02838 -0.01405 29 11 N 1S -0.14798 -0.03562 -0.15296 -0.01379 -0.10810 30 1PX -0.02452 -0.01471 -0.00705 0.01596 0.00813 31 1PY -0.30891 -0.08895 -0.32481 0.00436 -0.09690 32 1PZ 0.39851 0.10112 0.38544 -0.03964 0.09598 33 12 H 1S 0.05299 0.01067 0.09092 0.00445 0.10792 34 13 H 1S 0.04736 0.03065 0.07942 0.00550 0.08418 35 14 H 1S 0.01707 -0.04369 -0.06455 -0.01888 0.05299 36 15 H 1S 0.10792 -0.04329 -0.02940 -0.02048 -0.06507 37 16 H 1S 0.02489 -0.03788 0.05844 -0.02508 0.04023 38 17 H 1S -0.07129 0.08262 -0.03477 -0.04962 -0.04304 39 18 Cl 1S 0.00224 0.00118 0.00005 -0.00337 -0.00600 40 1PX -0.21409 -0.16063 0.08825 -0.07715 -0.03281 41 1PY 0.21541 0.17539 -0.07124 0.05364 -0.04107 42 1PZ -0.37637 -0.26147 0.07881 -0.07978 0.02753 43 1D 0 0.00014 -0.00267 0.00046 -0.00404 0.00078 44 1D+1 0.00281 0.00672 -0.00145 0.00553 -0.00226 45 1D-1 0.00239 0.00449 -0.00318 0.00432 -0.00067 46 1D+2 0.00276 0.00708 -0.00384 0.00774 -0.00120 47 1D-2 -0.00041 -0.00272 0.00027 -0.00199 0.00285 26 27 28 29 30 V V V V V Eigenvalues -- 0.04321 0.08186 0.11173 0.17200 0.18590 1 1 C 1S 0.04040 0.04494 -0.00238 0.10381 -0.18312 2 1PX 0.03349 -0.09685 -0.00619 0.49862 -0.22366 3 1PY -0.01470 0.21582 -0.00641 0.40533 0.29584 4 1PZ -0.00832 -0.34136 0.00162 0.10420 0.22352 5 2 C 1S -0.32808 0.05780 0.00701 0.27503 0.06964 6 1PX 0.61540 0.12446 0.01267 -0.02247 0.02088 7 1PY 0.24534 -0.23549 -0.01366 0.19224 0.34635 8 1PZ -0.08966 0.23984 0.00781 0.07737 0.28251 9 3 C 1S -0.00235 0.05152 -0.27732 0.00596 -0.04723 10 1PX 0.00115 -0.07771 -0.32185 -0.01081 -0.10517 11 1PY 0.04629 0.28423 0.32260 0.00598 -0.08555 12 1PZ -0.04231 -0.24005 0.30854 0.00582 -0.06999 13 4 C 1S -0.00403 -0.04130 0.02124 0.00216 -0.02412 14 1PX 0.02630 0.13179 0.03974 -0.00680 -0.04881 15 1PY -0.04372 -0.21028 -0.03622 -0.01119 -0.06049 16 1PZ 0.04280 0.20559 0.05986 0.00629 -0.01252 17 5 C 1S -0.01908 -0.04986 0.02656 0.02130 0.09142 18 1PX 0.00924 -0.04361 -0.00279 0.14945 -0.19738 19 1PY 0.01278 0.33627 -0.02960 0.01417 0.15472 20 1PZ 0.00335 -0.27982 0.00014 0.03547 0.17678 21 6 C 1S -0.08024 -0.03401 -0.01308 -0.18436 0.03191 22 1PX 0.11891 0.10353 -0.02369 0.48458 -0.28943 23 1PY 0.05520 -0.27557 0.02225 0.22542 0.15034 24 1PZ -0.00836 0.37150 -0.01368 0.03266 0.19627 25 7 H 1S 0.06209 -0.00461 0.00131 0.01477 -0.30784 26 8 H 1S 0.00240 0.00208 0.06916 -0.00050 -0.06967 27 9 H 1S -0.01351 -0.01285 -0.00027 -0.22505 0.06034 28 10 H 1S 0.02417 -0.00018 0.00973 -0.17145 -0.23150 29 11 N 1S -0.01151 -0.05061 0.43702 0.00399 0.00412 30 1PX 0.00013 -0.01209 -0.13009 -0.00113 -0.03483 31 1PY -0.00887 -0.03569 -0.07430 -0.00392 -0.02307 32 1PZ 0.01110 0.06089 0.36703 0.00452 -0.01628 33 12 H 1S 0.01038 0.06392 -0.35434 -0.00159 0.04443 34 13 H 1S 0.01019 0.04687 -0.33683 -0.00543 -0.06094 35 14 H 1S 0.04615 -0.01900 -0.00428 -0.09352 0.28492 36 15 H 1S 0.00151 0.01500 -0.01064 0.09521 0.11823 37 16 H 1S 0.00350 0.00027 -0.12833 -0.00834 0.02734 38 17 H 1S -0.00088 0.00200 0.03360 -0.00613 0.17535 39 18 Cl 1S 0.07119 -0.00507 0.00005 -0.00892 0.00417 40 1PX 0.55428 -0.05741 -0.00026 -0.04004 0.02924 41 1PY 0.28105 0.01933 0.00235 -0.03086 -0.01440 42 1PZ -0.10158 -0.03066 0.00045 0.00550 -0.02971 43 1D 0 0.01261 -0.00275 -0.00041 -0.00302 -0.00009 44 1D+1 0.00653 0.00208 -0.00053 -0.00082 0.00283 45 1D-1 0.00392 0.00170 0.00012 -0.00213 0.00031 46 1D+2 -0.01356 0.00450 -0.00011 0.00331 -0.00151 47 1D-2 -0.01872 -0.00069 -0.00027 0.00548 0.00228 31 32 33 34 35 V V V V V Eigenvalues -- 0.18832 0.19524 0.19625 0.20941 0.21069 1 1 C 1S 0.04840 0.29700 -0.25092 0.28061 0.05837 2 1PX 0.06973 0.03681 -0.01132 0.01604 -0.01614 3 1PY -0.08874 -0.10787 0.08801 -0.14589 -0.11333 4 1PZ -0.06448 -0.07996 0.04883 -0.04960 -0.04605 5 2 C 1S -0.01226 -0.34749 0.29614 -0.03983 0.01818 6 1PX 0.00466 -0.22102 0.16541 0.03537 0.04720 7 1PY -0.10480 -0.09234 0.06435 -0.25630 -0.13238 8 1PZ -0.08909 0.13846 -0.11507 -0.22667 -0.14658 9 3 C 1S -0.08816 -0.33986 -0.35991 0.14374 -0.27856 10 1PX -0.41218 0.19904 0.28590 0.09360 -0.12635 11 1PY -0.29442 -0.00299 0.00535 -0.02522 0.04246 12 1PZ -0.23290 -0.14222 -0.20182 -0.07829 0.15301 13 4 C 1S -0.09596 0.16186 0.24546 -0.00339 0.04512 14 1PX -0.25418 0.32919 0.39117 -0.00967 0.03648 15 1PY -0.21241 0.08236 0.03990 -0.05642 0.13400 16 1PZ -0.03619 -0.11493 -0.13518 -0.05404 0.10300 17 5 C 1S -0.04764 -0.05529 0.03431 0.27082 0.02518 18 1PX 0.03600 0.12352 -0.08969 -0.20357 -0.03484 19 1PY -0.04049 0.03381 -0.04981 0.23452 0.12516 20 1PZ -0.02930 0.05991 -0.05268 0.24275 0.18103 21 6 C 1S -0.01975 -0.03851 0.03263 -0.27900 0.00425 22 1PX 0.07311 0.16350 -0.11605 -0.16713 -0.08260 23 1PY -0.03212 0.03819 -0.03943 0.29599 0.17392 24 1PZ -0.06175 -0.03390 0.01122 0.22522 0.12050 25 7 H 1S 0.09673 -0.13629 0.13887 -0.12396 0.02346 26 8 H 1S -0.24626 -0.02181 -0.08037 -0.06443 0.12630 27 9 H 1S 0.00229 -0.11846 0.07534 -0.11207 -0.05482 28 10 H 1S 0.06447 -0.00367 0.01109 -0.09633 -0.18443 29 11 N 1S 0.01548 0.00427 0.01302 0.06332 -0.12692 30 1PX -0.11676 0.02564 0.08068 0.16792 -0.31720 31 1PY -0.09418 -0.00703 -0.04219 -0.18163 0.35049 32 1PZ -0.07078 0.03493 0.00947 -0.09737 0.17426 33 12 H 1S 0.15253 -0.05633 -0.11945 -0.19128 0.36921 34 13 H 1S -0.21566 0.01157 -0.00139 -0.16811 0.32445 35 14 H 1S -0.09883 0.42637 -0.36374 -0.23450 -0.19902 36 15 H 1S -0.00296 0.12449 -0.09969 0.12007 0.20635 37 16 H 1S 0.05894 0.11916 0.12137 0.07708 -0.16540 38 17 H 1S 0.56669 0.24776 0.25890 -0.07094 0.11108 39 18 Cl 1S -0.00079 -0.00114 -0.00031 0.00026 0.00034 40 1PX -0.00721 -0.00914 0.00570 -0.00630 -0.00115 41 1PY 0.00381 -0.00179 -0.00686 0.02135 0.01136 42 1PZ 0.00674 -0.00018 0.00389 0.01913 0.01208 43 1D 0 0.00074 0.00225 -0.00147 0.00061 -0.00061 44 1D+1 -0.00024 0.00026 -0.00066 -0.00151 -0.00168 45 1D-1 -0.00017 0.00185 -0.00119 -0.00097 -0.00046 46 1D+2 0.00057 -0.00145 0.00127 0.00192 0.00063 47 1D-2 0.00015 -0.00213 0.00354 -0.00139 -0.00110 36 37 38 39 40 V V V V V Eigenvalues -- 0.21634 0.22861 0.23222 0.23315 0.24173 1 1 C 1S -0.16236 -0.23831 0.02975 0.27294 0.00851 2 1PX -0.12066 0.33878 -0.03090 -0.06419 -0.02059 3 1PY -0.15798 -0.14108 0.01078 0.03150 0.01963 4 1PZ -0.08215 -0.23856 0.01977 0.05867 0.00317 5 2 C 1S -0.01200 -0.08404 0.01010 -0.02483 0.02098 6 1PX 0.04401 -0.12333 0.01581 0.01612 0.02893 7 1PY -0.03076 0.07324 -0.01395 -0.11486 -0.01534 8 1PZ -0.03652 0.14057 -0.01486 -0.09183 -0.01379 9 3 C 1S 0.08702 0.01954 -0.00236 -0.00390 -0.00708 10 1PX 0.03227 0.01257 0.05095 -0.00542 0.00709 11 1PY 0.00866 -0.00483 -0.16634 0.01802 0.05994 12 1PZ -0.03431 -0.00980 -0.23860 0.01568 0.12112 13 4 C 1S -0.00679 -0.04729 -0.07498 0.02454 -0.39764 14 1PX -0.01437 0.01904 0.03146 -0.00848 0.25811 15 1PY -0.05103 0.02383 0.39872 -0.04360 0.04603 16 1PZ -0.04007 0.00853 0.40171 -0.03666 -0.20614 17 5 C 1S -0.18341 -0.14410 -0.01600 -0.22947 0.01145 18 1PX 0.35327 -0.33659 -0.00470 -0.29987 0.00167 19 1PY 0.03946 0.04432 -0.03685 -0.27474 -0.02520 20 1PZ 0.03365 0.12483 -0.03698 -0.19785 -0.02101 21 6 C 1S 0.52042 -0.13036 0.04499 0.17798 0.01531 22 1PX 0.03968 -0.03370 0.03084 0.27777 0.00976 23 1PY 0.09197 0.15119 0.01703 0.19738 0.00930 24 1PZ 0.08928 0.11923 0.00862 0.10285 0.00185 25 7 H 1S 0.17161 0.53920 -0.04817 -0.25971 -0.02997 26 8 H 1S -0.05445 0.05926 0.54052 -0.06943 0.30671 27 9 H 1S -0.19310 0.36368 0.02540 0.49756 0.00405 28 10 H 1S -0.50388 -0.07620 -0.05032 -0.33640 -0.01763 29 11 N 1S 0.04005 0.00932 0.01213 0.00007 0.01613 30 1PX 0.09394 0.02233 0.03999 0.02151 -0.32236 31 1PY -0.11343 -0.03314 -0.20081 0.02799 -0.12506 32 1PZ -0.03731 -0.01242 -0.14713 0.02535 -0.11564 33 12 H 1S -0.11429 -0.02684 -0.01551 -0.02942 0.31838 34 13 H 1S -0.10063 -0.03355 -0.23170 0.04647 -0.29818 35 14 H 1S -0.05469 0.18864 -0.02872 -0.07288 -0.04545 36 15 H 1S 0.28144 0.14276 -0.03313 -0.17382 -0.03563 37 16 H 1S 0.05312 0.02552 -0.35798 0.02294 0.52736 38 17 H 1S -0.04571 -0.01614 0.17583 -0.01249 -0.08796 39 18 Cl 1S 0.00212 -0.00396 -0.00010 0.00076 -0.00069 40 1PX 0.01035 -0.01463 -0.00234 -0.00078 -0.00597 41 1PY 0.00365 -0.01849 0.00728 0.01183 0.00694 42 1PZ -0.00355 -0.00785 0.00313 0.00884 -0.00535 43 1D 0 0.00054 0.00047 -0.00175 0.00009 0.00040 44 1D+1 0.00055 0.00074 -0.00127 -0.00072 0.00154 45 1D-1 0.00071 0.00157 -0.00024 -0.00070 -0.00010 46 1D+2 -0.00111 -0.00180 -0.00011 0.00133 0.00049 47 1D-2 -0.00068 -0.00071 -0.00211 -0.00003 -0.00122 41 42 43 44 45 V V V V V Eigenvalues -- 0.24377 0.24937 3.26802 3.26941 3.27027 1 1 C 1S 0.06792 0.00692 0.00144 -0.01157 -0.00835 2 1PX -0.07041 0.01059 0.00195 0.00685 0.00139 3 1PY 0.10366 -0.00882 -0.00129 0.00347 0.00552 4 1PZ 0.11460 0.00268 -0.00404 0.00160 -0.00127 5 2 C 1S 0.09101 -0.01380 0.03249 -0.01569 -0.02834 6 1PX 0.04782 -0.02270 -0.01253 0.01501 0.00465 7 1PY -0.01618 0.00833 -0.01039 -0.01623 0.01066 8 1PZ -0.06502 0.00307 -0.01305 -0.00232 -0.01866 9 3 C 1S 0.02743 -0.00842 0.00024 0.00037 -0.00094 10 1PX 0.01639 0.26072 -0.00022 -0.00035 0.00092 11 1PY 0.02397 0.14599 0.00010 -0.00022 -0.00007 12 1PZ -0.01448 0.06026 -0.00026 -0.00006 0.00010 13 4 C 1S -0.02064 0.41073 0.00000 0.00372 -0.00634 14 1PX 0.01629 -0.04856 0.00092 -0.00313 0.00451 15 1PY -0.00592 -0.05266 0.00064 -0.00074 -0.00218 16 1PZ -0.00015 0.03296 -0.00172 -0.00146 0.00164 17 5 C 1S -0.48128 -0.02378 0.00039 -0.00021 -0.00052 18 1PX -0.00859 -0.01619 -0.00043 0.00026 0.00046 19 1PY 0.14310 -0.00060 -0.00021 -0.00008 0.00039 20 1PZ 0.26061 0.00278 -0.00010 0.00004 -0.00022 21 6 C 1S -0.06720 -0.00126 0.00054 -0.00130 -0.00132 22 1PX 0.06291 0.01019 -0.00030 0.00113 0.00086 23 1PY -0.20619 -0.00468 -0.00043 0.00048 0.00093 24 1PZ -0.20943 0.00036 -0.00041 0.00017 -0.00007 25 7 H 1S -0.17123 0.00592 -0.00410 -0.00576 -0.00182 26 8 H 1S 0.02034 -0.29262 -0.00079 0.00609 -0.00296 27 9 H 1S 0.25308 0.03030 0.00006 -0.00004 -0.00007 28 10 H 1S 0.24847 0.00329 0.00001 -0.00024 -0.00024 29 11 N 1S 0.01147 0.00076 0.00006 0.00007 -0.00010 30 1PX 0.04198 -0.37461 -0.00011 -0.00014 0.00016 31 1PY -0.05015 -0.23222 0.00003 0.00001 -0.00005 32 1PZ 0.00362 -0.19537 -0.00002 -0.00001 -0.00002 33 12 H 1S -0.05160 0.37257 0.00002 0.00002 -0.00003 34 13 H 1S -0.03343 -0.38867 0.00011 0.00022 -0.00012 35 14 H 1S -0.15731 0.02815 0.01290 0.00344 -0.00185 36 15 H 1S 0.58630 0.01406 0.00081 -0.00007 -0.00046 37 16 H 1S 0.02550 -0.30492 -0.00332 0.00201 -0.00473 38 17 H 1S -0.03315 -0.16476 0.00003 0.00003 -0.00025 39 18 Cl 1S -0.00058 0.00054 -0.00146 0.00080 0.00144 40 1PX -0.00363 0.00546 0.00040 0.00009 -0.00011 41 1PY 0.00183 -0.00620 0.00036 -0.00021 0.00010 42 1PZ 0.00456 0.00488 -0.00005 0.00002 -0.00038 43 1D 0 -0.00079 -0.00010 0.08947 -0.19707 -0.54146 44 1D+1 -0.00044 -0.00108 0.75370 0.10598 0.42494 45 1D-1 -0.00105 0.00004 0.34096 -0.23971 0.28242 46 1D+2 0.00131 -0.00019 -0.47121 -0.52483 0.59924 47 1D-2 0.00109 0.00142 -0.28969 0.78484 0.29306 46 47 V V Eigenvalues -- 3.28635 3.28654 1 1 C 1S 0.00023 -0.00377 2 1PX -0.00150 0.00300 3 1PY 0.00140 0.00105 4 1PZ -0.00189 -0.00152 5 2 C 1S -0.00030 -0.00108 6 1PX -0.00018 0.00166 7 1PY -0.00017 -0.00183 8 1PZ -0.00212 0.00012 9 3 C 1S 0.00006 0.00035 10 1PX -0.00005 -0.00033 11 1PY -0.00010 -0.00011 12 1PZ -0.00009 0.00007 13 4 C 1S 0.00058 0.00389 14 1PX -0.00033 -0.00363 15 1PY -0.00122 -0.00039 16 1PZ -0.00136 0.00018 17 5 C 1S -0.00001 0.00000 18 1PX 0.00001 0.00002 19 1PY 0.00001 -0.00004 20 1PZ -0.00003 0.00002 21 6 C 1S -0.00006 -0.00031 22 1PX 0.00001 0.00030 23 1PY 0.00012 0.00006 24 1PZ -0.00012 -0.00004 25 7 H 1S 0.00115 -0.00520 26 8 H 1S 0.00478 0.00363 27 9 H 1S 0.00000 0.00000 28 10 H 1S -0.00003 -0.00009 29 11 N 1S 0.00003 0.00003 30 1PX -0.00006 -0.00003 31 1PY 0.00000 0.00001 32 1PZ -0.00001 0.00002 33 12 H 1S 0.00001 0.00001 34 13 H 1S 0.00013 0.00000 35 14 H 1S 0.00011 -0.00222 36 15 H 1S 0.00002 -0.00003 37 16 H 1S -0.00321 0.00430 38 17 H 1S -0.00003 0.00006 39 18 Cl 1S 0.00002 -0.00002 40 1PX 0.00013 -0.00006 41 1PY -0.00012 0.00039 42 1PZ 0.00033 0.00013 43 1D 0 0.81195 0.00602 44 1D+1 0.22910 -0.43232 45 1D-1 0.08614 0.85959 46 1D+2 0.32636 -0.18889 47 1D-2 0.41746 0.19584 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10513 2 1PX -0.04723 1.03753 3 1PY 0.05829 -0.03888 1.00191 4 1PZ 0.02704 -0.02013 -0.01041 1.08820 5 2 C 1S 0.32209 -0.09421 -0.49794 -0.17472 1.14236 6 1PX 0.07387 0.22274 -0.25608 0.19135 0.08429 7 1PY 0.44043 -0.24236 -0.23387 -0.60729 -0.02393 8 1PZ 0.19420 0.09828 -0.54589 0.38983 -0.05150 9 3 C 1S -0.00350 -0.01290 0.01730 -0.02453 -0.00641 10 1PX 0.00259 0.01575 -0.02887 0.03917 0.01452 11 1PY -0.00847 -0.05153 0.09454 -0.12587 -0.02562 12 1PZ 0.00609 0.04543 -0.08092 0.10862 0.02770 13 4 C 1S -0.00350 -0.00894 0.01583 -0.03027 0.00228 14 1PX 0.00314 0.01631 -0.02719 0.03960 -0.04095 15 1PY -0.00462 0.00084 0.01103 -0.00701 0.06443 16 1PZ -0.00561 0.01042 -0.01008 0.01684 -0.05030 17 5 C 1S -0.00253 -0.01163 -0.00389 0.01196 -0.03303 18 1PX 0.01599 0.02573 0.02145 -0.00857 0.01060 19 1PY 0.00424 -0.01267 0.00357 0.01821 0.04580 20 1PZ 0.01006 -0.00525 0.01411 -0.02302 -0.02129 21 6 C 1S 0.27324 0.43948 0.18157 -0.03489 -0.01246 22 1PX -0.45311 -0.53695 -0.31478 0.09818 0.02610 23 1PY -0.17031 -0.28809 0.09842 -0.14632 0.01165 24 1PZ -0.02621 0.04927 -0.15378 0.30201 0.01706 25 7 H 1S 0.56826 -0.53293 0.35800 0.47054 0.00298 26 8 H 1S 0.00640 -0.01326 0.01773 -0.03303 0.00141 27 9 H 1S 0.05090 0.06802 0.02737 -0.00951 0.01122 28 10 H 1S -0.02155 -0.01766 -0.01024 0.01032 0.04502 29 11 N 1S 0.00127 0.01007 -0.01683 0.02317 0.00357 30 1PX -0.00058 -0.00209 0.00139 -0.00261 -0.00047 31 1PY 0.00190 0.01525 -0.02813 0.03771 0.00603 32 1PZ -0.00164 -0.01521 0.03200 -0.04160 -0.00196 33 12 H 1S -0.00150 -0.00925 0.01508 -0.02050 -0.00412 34 13 H 1S -0.00046 -0.00636 0.01194 -0.01658 -0.00375 35 14 H 1S -0.01229 -0.00281 0.04769 0.01269 0.59966 36 15 H 1S -0.01815 -0.01232 -0.02737 0.02751 0.00362 37 16 H 1S 0.00289 -0.00934 0.01442 -0.01725 0.00964 38 17 H 1S 0.00137 0.00029 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09938 22 1PX 0.00000 0.95543 23 1PY 0.00000 0.00000 1.02117 24 1PZ 0.00000 0.00000 0.00000 1.03681 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83461 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83246 27 9 H 1S 0.00000 0.85447 28 10 H 1S 0.00000 0.00000 0.86059 29 11 N 1S 0.00000 0.00000 0.00000 1.54327 30 1PX 0.00000 0.00000 0.00000 0.00000 1.14879 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.37896 32 1PZ 0.00000 1.45766 33 12 H 1S 0.00000 0.00000 0.77055 34 13 H 1S 0.00000 0.00000 0.00000 0.77004 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.82686 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.82681 37 16 H 1S 0.00000 0.82160 38 17 H 1S 0.00000 0.00000 0.85488 39 18 Cl 1S 0.00000 0.00000 0.00000 1.98947 40 1PX 0.00000 0.00000 0.00000 0.00000 1.35876 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.82724 42 1PZ 0.00000 1.95980 43 1D 0 0.00000 0.00000 0.00096 44 1D+1 0.00000 0.00000 0.00000 0.00128 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00030 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1D+2 0.00187 47 1D-2 0.00000 0.00233 Gross orbital populations: 1 1 1 C 1S 1.10513 2 1PX 1.03753 3 1PY 1.00191 4 1PZ 1.08820 5 2 C 1S 1.14236 6 1PX 0.85724 7 1PY 0.96902 8 1PZ 1.03948 9 3 C 1S 1.10385 10 1PX 0.95268 11 1PY 0.94822 12 1PZ 0.90690 13 4 C 1S 1.11913 14 1PX 1.06789 15 1PY 1.14635 16 1PZ 1.15986 17 5 C 1S 1.12783 18 1PX 1.07705 19 1PY 1.04626 20 1PZ 1.06677 21 6 C 1S 1.09938 22 1PX 0.95543 23 1PY 1.02117 24 1PZ 1.03681 25 7 H 1S 0.83461 26 8 H 1S 0.83246 27 9 H 1S 0.85447 28 10 H 1S 0.86059 29 11 N 1S 1.54327 30 1PX 1.14879 31 1PY 1.37896 32 1PZ 1.45766 33 12 H 1S 0.77055 34 13 H 1S 0.77004 35 14 H 1S 0.82686 36 15 H 1S 0.82681 37 16 H 1S 0.82160 38 17 H 1S 0.85488 39 18 Cl 1S 1.98947 40 1PX 1.35876 41 1PY 1.82724 42 1PZ 1.95980 43 1D 0 0.00096 44 1D+1 0.00128 45 1D-1 0.00030 46 1D+2 0.00187 47 1D-2 0.00233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.911646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.493229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.317905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112802 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834609 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860594 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.528674 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.770551 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.770043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826865 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821597 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854883 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.141999 Mulliken charges: 1 1 C -0.232770 2 C -0.008099 3 C 0.088354 4 C -0.493229 5 C -0.317905 6 C -0.112802 7 H 0.165391 8 H 0.167544 9 H 0.145527 10 H 0.139406 11 N -0.528674 12 H 0.229449 13 H 0.229957 14 H 0.173135 15 H 0.173195 16 H 0.178403 17 H 0.145117 18 Cl -0.141999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.165036 3 C 0.233471 4 C -0.147282 5 C 0.000817 6 C 0.026605 11 N -0.069268 18 Cl -0.141999 APT charges: 1 1 C -0.232770 2 C -0.008099 3 C 0.088354 4 C -0.493229 5 C -0.317905 6 C -0.112802 7 H 0.165391 8 H 0.167544 9 H 0.145527 10 H 0.139406 11 N -0.528674 12 H 0.229449 13 H 0.229957 14 H 0.173135 15 H 0.173195 16 H 0.178403 17 H 0.145117 18 Cl -0.141999 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.165036 3 C 0.233471 4 C -0.147282 5 C 0.000817 6 C 0.026605 11 N -0.069268 18 Cl -0.141999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8630 Y= -0.8452 Z= 0.7088 Tot= 3.0681 N-N= 2.279686263424D+02 E-N=-3.995007988396D+02 KE=-2.720076004371D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167109 -1.023401 2 O -1.064016 -1.033794 3 O -0.984206 -0.740579 4 O -0.940040 -0.937910 5 O -0.908706 -0.791075 6 O -0.803937 -0.791566 7 O -0.764202 -0.771834 8 O -0.673480 -0.686451 9 O -0.659341 -0.643266 10 O -0.619409 -0.578945 11 O -0.596297 -0.572439 12 O -0.558950 -0.524928 13 O -0.524919 -0.509238 14 O -0.518304 -0.469106 15 O -0.488405 -0.491077 16 O -0.475264 -0.474082 17 O -0.463818 -0.452936 18 O -0.450988 -0.456528 19 O -0.429477 -0.352813 20 O -0.396514 -0.251620 21 O -0.391947 -0.361977 22 O -0.332375 -0.341314 23 O -0.313226 -0.343503 24 V 0.005698 -0.274271 25 V 0.024017 -0.269923 26 V 0.043214 -0.165846 27 V 0.081863 -0.235145 28 V 0.111725 -0.233168 29 V 0.171997 -0.179837 30 V 0.185898 -0.200601 31 V 0.188317 -0.229660 32 V 0.195237 -0.233445 33 V 0.196249 -0.222914 34 V 0.209405 -0.187637 35 V 0.210695 -0.199999 36 V 0.216338 -0.242675 37 V 0.228609 -0.221219 38 V 0.232215 -0.216134 39 V 0.233154 -0.221081 40 V 0.241729 -0.232373 41 V 0.243765 -0.239939 42 V 0.249367 -0.203928 43 V 3.268023 3.202788 44 V 3.269410 3.201605 45 V 3.270267 3.201771 46 V 3.286347 3.202241 47 V 3.286536 3.202476 Total kinetic energy from orbitals=-2.720076004371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.797 7.074 57.318 -10.189 8.740 27.411 Calling FoFJK, ICntrl= 100147 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 0.000025550 0.000029854 0.000011078 2 6 -0.011487364 0.010194562 -0.009605915 3 6 0.001095910 -0.024676051 0.013546233 4 6 0.011497203 -0.010221484 0.009525421 5 6 -0.001057544 0.024681491 -0.013573836 6 6 -0.000037926 -0.000010559 0.000007155 7 1 -0.000010500 -0.000001365 -0.000002266 8 1 -0.000004111 -0.000003235 0.000020539 9 1 -0.000003621 0.000003664 -0.000002963 10 1 0.000012507 0.000004819 -0.000000078 11 7 0.000004134 -0.000001841 0.000001536 12 1 -0.000010681 0.000002718 -0.000000675 13 1 0.000001055 0.000008543 0.000003771 14 1 0.000002402 0.000009362 0.000034572 15 1 -0.000007838 -0.000004767 -0.000003720 16 1 -0.000018289 -0.000003579 0.000005352 17 1 -0.000003452 -0.000012266 0.000025432 18 17 0.000002565 0.000000132 0.000008363 ------------------------------------------------------------------- Cartesian Forces: Max 0.024681491 RMS 0.006445957 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018437566 RMS 0.002615276 Search for a saddle point. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01940 0.00191 0.00252 0.00634 0.00845 Eigenvalues --- 0.00911 0.01324 0.01352 0.01494 0.01770 Eigenvalues --- 0.01853 0.01992 0.02079 0.02520 0.02807 Eigenvalues --- 0.03200 0.03543 0.03916 0.04584 0.04916 Eigenvalues --- 0.05434 0.05689 0.06541 0.07034 0.08878 Eigenvalues --- 0.09338 0.09903 0.10733 0.11205 0.12865 Eigenvalues --- 0.13294 0.16646 0.22223 0.23079 0.24957 Eigenvalues --- 0.25814 0.26293 0.27109 0.27361 0.27602 Eigenvalues --- 0.28043 0.28717 0.29070 0.39700 0.47146 Eigenvalues --- 0.60789 0.61707 0.68632 Eigenvectors required to have negative eigenvalues: R4 R8 D28 D2 D5 1 0.51382 0.44173 -0.22247 0.22179 0.19044 D26 D17 D48 A37 D29 1 0.17419 -0.17252 -0.17174 0.16020 -0.15549 RFO step: Lambda0=1.411081457D-02 Lambda=-5.92664733D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03059399 RMS(Int)= 0.00187555 Iteration 2 RMS(Cart)= 0.00190863 RMS(Int)= 0.00096299 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00096298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56640 0.00156 0.00000 0.02356 0.02394 2.59034 R2 2.71553 0.00155 0.00000 -0.02788 -0.02756 2.68797 R3 2.05981 0.00001 0.00000 -0.00125 -0.00125 2.05855 R4 4.15740 0.01248 0.00000 -0.21629 -0.21600 3.94140 R5 2.05935 -0.00003 0.00000 -0.00112 0.00010 2.05945 R6 3.29536 0.00000 0.00000 0.01583 0.01583 3.31119 R7 2.58450 -0.00150 0.00000 0.02498 0.02471 2.60921 R8 4.11829 0.01844 0.00000 -0.02352 -0.02360 4.09469 R9 2.71896 -0.00001 0.00000 -0.00212 -0.00212 2.71684 R10 2.07346 -0.00145 0.00000 -0.00288 -0.00289 2.07056 R11 2.04068 -0.00082 0.00000 0.00224 0.00230 2.04298 R12 4.39898 0.00352 0.00000 -0.02161 -0.02190 4.37708 R13 2.04302 0.00001 0.00000 0.00344 0.00344 2.04646 R14 2.56590 0.00012 0.00000 0.01677 0.01671 2.58261 R15 2.04570 0.00000 0.00000 -0.00172 -0.00172 2.04398 R16 2.05567 0.00001 0.00000 -0.00106 -0.00106 2.05461 R17 4.26421 0.00870 0.00000 0.04847 0.04842 4.31263 R18 2.06064 0.00001 0.00000 0.00055 0.00055 2.06120 R19 4.32391 0.00255 0.00000 0.07194 0.07129 4.39520 R20 1.91018 -0.00001 0.00000 -0.00060 -0.00060 1.90958 R21 1.91218 -0.00001 0.00000 -0.00081 -0.00081 1.91137 A1 2.08838 0.00133 0.00000 -0.00938 -0.00914 2.07924 A2 2.12167 -0.00106 0.00000 -0.00872 -0.00895 2.11272 A3 2.05872 -0.00034 0.00000 0.01386 0.01356 2.07227 A4 1.71740 0.00170 0.00000 0.04515 0.04510 1.76250 A5 2.20813 0.00127 0.00000 -0.00276 -0.00818 2.19995 A6 2.07275 -0.00057 0.00000 -0.01999 -0.02071 2.05203 A7 1.80605 0.00000 0.00000 -0.02561 -0.02563 1.78043 A8 1.96633 -0.00007 0.00000 -0.00901 -0.01031 1.95601 A9 1.87673 0.00005 0.00000 0.01027 0.01006 1.88679 A10 2.11414 0.00006 0.00000 -0.00899 -0.00902 2.10513 A11 2.13002 0.00169 0.00000 -0.00556 -0.00628 2.12373 A12 1.65703 0.00103 0.00000 0.00649 0.00659 1.66362 A13 2.00856 -0.00116 0.00000 0.00119 0.00041 2.00897 A14 1.92424 -0.00118 0.00000 -0.00542 -0.00598 1.91826 A15 1.52427 -0.00034 0.00000 0.05677 0.05726 1.58153 A16 1.49357 0.00026 0.00000 0.07754 0.07878 1.57235 A17 2.14816 0.00095 0.00000 -0.01838 -0.01951 2.12866 A18 1.68491 -0.00026 0.00000 -0.00580 -0.00452 1.68040 A19 2.11729 -0.00025 0.00000 -0.01802 -0.02039 2.09690 A20 1.98006 -0.00034 0.00000 0.00013 -0.00539 1.97468 A21 1.97411 -0.00046 0.00000 0.08470 0.08408 2.05819 A22 1.78060 -0.00001 0.00000 -0.00653 -0.00675 1.77385 A23 1.76102 -0.00014 0.00000 0.01643 0.01638 1.77740 A24 1.44208 0.00035 0.00000 0.04144 0.04179 1.48387 A25 2.13070 0.00098 0.00000 -0.00350 -0.00346 2.12724 A26 2.14500 -0.00118 0.00000 -0.00995 -0.01057 2.13443 A27 1.65548 0.00172 0.00000 -0.00305 -0.00295 1.65253 A28 1.96000 0.00007 0.00000 -0.00262 -0.00340 1.95660 A29 1.42558 0.00053 0.00000 0.01631 0.01627 1.44185 A30 1.91018 -0.00163 0.00000 0.03749 0.03754 1.94772 A31 2.11685 -0.00021 0.00000 -0.00657 -0.00674 2.11011 A32 2.03833 -0.00016 0.00000 0.01257 0.01269 2.05102 A33 2.11715 0.00043 0.00000 -0.00696 -0.00691 2.11024 A34 1.98856 0.00000 0.00000 0.00352 0.00350 1.99206 A35 1.99827 0.00000 0.00000 0.00373 0.00371 2.00198 A36 1.92827 0.00000 0.00000 0.00313 0.00310 1.93137 A37 1.44253 0.00407 0.00000 -0.07743 -0.07632 1.36622 D1 1.02238 -0.00085 0.00000 0.00714 0.00802 1.03040 D2 -0.49804 0.00263 0.00000 -0.13591 -0.13585 -0.63389 D3 2.95056 0.00004 0.00000 -0.00182 -0.00193 2.94863 D4 -1.93377 -0.00038 0.00000 0.03271 0.03320 -1.90057 D5 2.82899 0.00310 0.00000 -0.11034 -0.11067 2.71832 D6 -0.00559 0.00051 0.00000 0.02375 0.02326 0.01767 D7 0.06219 0.00253 0.00000 0.01520 0.01507 0.07726 D8 -2.92357 0.00203 0.00000 0.02256 0.02237 -2.90120 D9 3.02498 0.00199 0.00000 -0.01173 -0.01184 3.01314 D10 0.03922 0.00149 0.00000 -0.00437 -0.00454 0.03468 D11 -1.08613 0.00027 0.00000 0.00605 0.00484 -1.08129 D12 3.02555 -0.00039 0.00000 0.00346 0.00277 3.02832 D13 1.03978 -0.00006 0.00000 0.01588 0.01381 1.05360 D14 3.06113 0.00023 0.00000 0.01894 0.01918 3.08031 D15 0.88962 -0.00042 0.00000 0.01635 0.01711 0.90673 D16 -1.09614 -0.00009 0.00000 0.02877 0.02815 -1.06799 D17 2.08668 -0.00163 0.00000 0.11808 0.11814 2.20482 D18 -1.34611 0.00074 0.00000 -0.01084 -0.01117 -1.35728 D19 0.19673 0.00113 0.00000 -0.00352 -0.00328 0.19344 D20 1.94969 0.00030 0.00000 0.05677 0.05633 2.00602 D21 0.62929 0.00076 0.00000 0.00542 0.00478 0.63407 D22 -1.50259 0.00169 0.00000 -0.08907 -0.08860 -1.59118 D23 -1.67488 -0.00025 0.00000 -0.01465 -0.01430 -1.68918 D24 0.07809 -0.00108 0.00000 0.04564 0.04531 0.12340 D25 -1.24232 -0.00062 0.00000 -0.00571 -0.00624 -1.24855 D26 2.90900 0.00031 0.00000 -0.10020 -0.09961 2.80938 D27 1.74237 -0.00268 0.00000 0.04443 0.04466 1.78703 D28 -2.78785 -0.00351 0.00000 0.10472 0.10428 -2.68358 D29 2.17493 -0.00305 0.00000 0.05337 0.05273 2.22765 D30 0.04305 -0.00212 0.00000 -0.04112 -0.04065 0.00240 D31 0.74435 -0.00179 0.00000 -0.00074 -0.00108 0.74327 D32 2.95116 -0.00078 0.00000 -0.00049 -0.00092 2.95023 D33 -1.38790 -0.00064 0.00000 0.00226 0.00225 -1.38565 D34 2.92349 -0.00125 0.00000 -0.00439 -0.00468 2.91881 D35 -1.15289 -0.00024 0.00000 -0.00414 -0.00452 -1.15741 D36 0.79124 -0.00011 0.00000 -0.00139 -0.00135 0.78989 D37 -2.44449 -0.00063 0.00000 0.01471 0.01464 -2.42986 D38 -0.20124 -0.00063 0.00000 0.02598 0.02593 -0.17531 D39 1.85050 -0.00143 0.00000 0.00087 0.00107 1.85157 D40 -2.18944 -0.00143 0.00000 0.01215 0.01236 -2.17707 D41 0.43953 0.00206 0.00000 -0.04138 -0.04154 0.39799 D42 2.68278 0.00206 0.00000 -0.03010 -0.03024 2.65254 D43 2.01250 0.00045 0.00000 0.02859 0.03164 2.04414 D44 -1.07242 0.00004 0.00000 0.03365 0.03331 -1.03911 D45 1.90630 0.00051 0.00000 0.02769 0.02750 1.93381 D46 -3.01323 -0.00024 0.00000 0.01935 0.01923 -2.99400 D47 -0.03451 0.00023 0.00000 0.01340 0.01343 -0.02109 D48 0.47983 0.00022 0.00000 0.07750 0.07714 0.55697 D49 -2.82464 0.00069 0.00000 0.07154 0.07133 -2.75331 D50 -1.56090 0.00146 0.00000 0.03666 0.03654 -1.52436 D51 1.41782 0.00193 0.00000 0.03071 0.03073 1.44855 Item Value Threshold Converged? Maximum Force 0.018438 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.105945 0.001800 NO RMS Displacement 0.031240 0.001200 NO Predicted change in Energy= 4.022448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.320995 1.533787 -0.027122 2 6 0 -3.548569 0.303773 -0.587682 3 6 0 -0.947962 -0.472816 0.335096 4 6 0 -2.250591 -0.887835 0.528326 5 6 0 -0.993919 1.426935 -0.706025 6 6 0 -2.005531 2.074245 -0.053811 7 1 0 -4.071045 2.012210 0.601527 8 1 0 -2.643600 -1.777800 0.056860 9 1 0 0.035568 1.748870 -0.625826 10 1 0 -1.799793 2.931388 0.588598 11 7 0 -0.104737 -1.130889 -0.625563 12 1 0 0.846148 -1.270748 -0.313503 13 1 0 -0.485312 -1.987580 -1.005412 14 1 0 -3.071964 -0.090102 -1.485124 15 1 0 -1.166884 0.827211 -1.596271 16 1 0 -2.778731 -0.617566 1.434296 17 1 0 -0.419345 0.130125 1.081804 18 17 0 -5.097364 -0.454780 -0.277742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370749 0.000000 3 C 3.128729 2.866664 0.000000 4 C 2.705280 2.085701 1.380732 0.000000 5 C 2.426440 2.793158 2.166817 2.908780 0.000000 6 C 1.422411 2.408434 2.785178 3.028672 1.366657 7 H 1.089340 2.146150 3.999998 3.424860 3.394251 8 H 3.381203 2.359523 2.157682 1.081099 3.684259 9 H 3.416318 3.864686 2.612774 3.675704 1.081628 10 H 2.155563 3.368414 3.518306 3.846207 2.142163 11 N 4.219354 3.730907 1.437691 2.448515 2.709166 12 H 5.031154 4.676304 2.067899 3.231886 3.288984 13 H 4.625817 3.848160 2.074974 2.584183 3.465144 14 H 2.196544 1.089813 2.823306 2.316250 2.688246 15 H 2.757113 2.638875 2.338412 2.937637 1.087254 16 H 2.656711 2.351576 2.140306 1.082940 3.456372 17 H 3.408747 3.550968 1.095694 2.167035 2.282145 18 Cl 2.678189 1.752207 4.194453 2.990217 4.534593 6 7 8 9 10 6 C 0.000000 7 H 2.167871 0.000000 8 H 3.906102 4.086372 0.000000 9 H 2.144565 4.294184 4.481228 0.000000 10 H 1.090738 2.450232 4.813648 2.498345 0.000000 11 N 3.769987 5.207343 2.707402 2.883175 4.566125 12 H 4.403236 5.982798 3.545788 3.142082 5.047052 13 H 4.440161 5.606965 2.414671 3.791630 5.335257 14 H 2.805412 3.126019 2.325841 3.711734 3.879194 15 H 2.153510 3.829972 3.420470 1.799197 3.098675 16 H 3.171458 3.046195 1.806026 4.214784 3.777380 17 H 2.754126 4.136160 3.104512 2.396515 3.161639 18 Cl 4.000693 2.812914 2.807721 5.596805 4.805273 11 12 13 14 15 11 N 0.000000 12 H 1.010507 0.000000 13 H 1.011455 1.662940 0.000000 14 H 3.259834 4.256550 3.243657 0.000000 15 H 2.429935 3.177927 2.955791 2.117344 0.000000 16 H 3.414200 4.076909 3.617856 2.981144 3.724213 17 H 2.145748 2.347509 2.974137 3.697838 2.866501 18 Cl 5.050191 5.999367 4.914265 2.386002 4.339434 16 17 18 16 H 0.000000 17 H 2.499998 0.000000 18 Cl 2.886803 4.906560 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.702440 1.403494 0.164025 2 6 0 -0.948622 0.182322 -0.407892 3 6 0 1.621561 -0.656248 0.545380 4 6 0 0.307733 -1.044236 0.717842 5 6 0 1.631021 1.250715 -0.483454 6 6 0 0.624602 1.915538 0.159106 7 1 0 -1.450692 1.893967 0.785488 8 1 0 -0.097748 -1.922441 0.235021 9 1 0 2.665987 1.549789 -0.386910 10 1 0 0.839786 2.763878 0.810048 11 7 0 2.463711 -1.326204 -0.407981 12 1 0 3.406927 -1.488600 -0.083797 13 1 0 2.070101 -2.172001 -0.798800 14 1 0 -0.468162 -0.215981 -1.301315 15 1 0 1.457592 0.660616 -1.380018 16 1 0 -0.227026 -0.768448 1.618249 17 1 0 2.152592 -0.069700 1.303346 18 17 0 -2.517557 -0.544540 -0.124440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6099240 1.1162006 0.8562777 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6766678461 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000158 0.003071 0.008046 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.963368742687E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.003367984 0.004003869 0.001968084 2 6 -0.005137529 0.000228255 -0.004295811 3 6 0.005515386 -0.012766907 0.005976373 4 6 0.000289712 -0.003720277 0.004016176 5 6 0.001502244 0.012232401 -0.009273374 6 6 -0.004339687 -0.000259721 0.001791318 7 1 0.000027237 0.000336235 -0.000217049 8 1 0.000066179 -0.000879432 -0.000059155 9 1 -0.000041786 -0.000125816 0.000250839 10 1 -0.000131948 0.000193951 -0.000148199 11 7 -0.000390030 -0.000011317 0.000226672 12 1 0.000115624 0.000158423 -0.000171158 13 1 0.000005546 0.000049422 -0.000177295 14 1 0.000356495 0.000618374 -0.000924624 15 1 0.000240767 -0.000624093 0.000388520 16 1 -0.000296166 0.000157257 0.000392905 17 1 -0.000070260 0.000582383 0.000492786 18 17 -0.001079768 -0.000173007 -0.000237008 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766907 RMS 0.003335552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009014834 RMS 0.001392943 Search for a saddle point. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03479 0.00192 0.00253 0.00658 0.00844 Eigenvalues --- 0.00917 0.01331 0.01440 0.01499 0.01772 Eigenvalues --- 0.01858 0.01994 0.02079 0.02529 0.02813 Eigenvalues --- 0.03195 0.03556 0.03925 0.04585 0.04982 Eigenvalues --- 0.05436 0.05741 0.06526 0.07009 0.08873 Eigenvalues --- 0.09335 0.09888 0.10728 0.11199 0.12863 Eigenvalues --- 0.13295 0.16645 0.22186 0.23071 0.24935 Eigenvalues --- 0.25813 0.26288 0.27099 0.27357 0.27597 Eigenvalues --- 0.28032 0.28717 0.29069 0.39494 0.47144 Eigenvalues --- 0.60774 0.61687 0.68350 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D28 D5 1 -0.54568 -0.41553 -0.22142 0.21595 -0.20260 D17 A37 D26 D48 D22 1 0.17758 -0.17028 -0.16784 0.15125 -0.13948 RFO step: Lambda0=2.032702384D-03 Lambda=-2.53558866D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.02827669 RMS(Int)= 0.00121769 Iteration 2 RMS(Cart)= 0.00083457 RMS(Int)= 0.00083907 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00083906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59034 0.00462 0.00000 0.02831 0.02853 2.61887 R2 2.68797 -0.00161 0.00000 -0.02863 -0.02820 2.65976 R3 2.05855 0.00000 0.00000 -0.00163 -0.00163 2.05693 R4 3.94140 0.00462 0.00000 -0.20080 -0.20111 3.74029 R5 2.05945 0.00027 0.00000 0.00275 0.00369 2.06314 R6 3.31119 0.00099 0.00000 0.01648 0.01648 3.32768 R7 2.60921 0.00377 0.00000 0.02766 0.02725 2.63645 R8 4.09469 0.00901 0.00000 0.09172 0.09159 4.18628 R9 2.71684 -0.00017 0.00000 -0.01555 -0.01555 2.70129 R10 2.07056 -0.00034 0.00000 -0.00114 -0.00133 2.06923 R11 2.04298 0.00033 0.00000 0.00522 0.00532 2.04830 R12 4.37708 0.00159 0.00000 -0.01874 -0.01912 4.35796 R13 2.04646 0.00051 0.00000 0.00470 0.00470 2.05116 R14 2.58261 0.00305 0.00000 0.01465 0.01485 2.59745 R15 2.04398 -0.00006 0.00000 -0.00416 -0.00416 2.03982 R16 2.05461 -0.00001 0.00000 -0.00499 -0.00499 2.04962 R17 4.31263 0.00454 0.00000 0.06555 0.06576 4.37839 R18 2.06120 0.00004 0.00000 0.00176 0.00176 2.06296 R19 4.39520 0.00145 0.00000 0.08920 0.08911 4.48432 R20 1.90958 0.00003 0.00000 -0.00203 -0.00203 1.90755 R21 1.91137 0.00002 0.00000 -0.00200 -0.00200 1.90937 A1 2.07924 0.00086 0.00000 -0.00435 -0.00394 2.07530 A2 2.11272 -0.00039 0.00000 -0.00702 -0.00722 2.10549 A3 2.07227 -0.00043 0.00000 0.01101 0.01082 2.08309 A4 1.76250 0.00047 0.00000 0.03320 0.03340 1.79590 A5 2.19995 0.00020 0.00000 -0.02059 -0.02494 2.17501 A6 2.05203 -0.00004 0.00000 -0.01852 -0.01976 2.03228 A7 1.78043 0.00038 0.00000 -0.00539 -0.00526 1.77517 A8 1.95601 0.00007 0.00000 -0.00818 -0.01064 1.94537 A9 1.88679 -0.00056 0.00000 -0.01048 -0.01085 1.87595 A10 2.10513 0.00021 0.00000 -0.00119 -0.00101 2.10412 A11 2.12373 0.00064 0.00000 -0.00624 -0.00647 2.11726 A12 1.66362 0.00070 0.00000 0.00172 0.00179 1.66542 A13 2.00897 -0.00038 0.00000 0.01343 0.01332 2.02229 A14 1.91826 -0.00036 0.00000 0.00807 0.00753 1.92579 A15 1.58153 -0.00006 0.00000 0.05452 0.05487 1.63641 A16 1.57235 -0.00004 0.00000 0.06145 0.06269 1.63504 A17 2.12866 0.00030 0.00000 -0.02503 -0.02635 2.10230 A18 1.68040 -0.00013 0.00000 -0.00073 0.00027 1.68067 A19 2.09690 -0.00008 0.00000 -0.02075 -0.02310 2.07380 A20 1.97468 -0.00002 0.00000 -0.00584 -0.01042 1.96426 A21 2.05819 -0.00019 0.00000 0.06651 0.06604 2.12423 A22 1.77385 -0.00017 0.00000 -0.02624 -0.02594 1.74791 A23 1.77740 -0.00010 0.00000 0.02196 0.02179 1.79919 A24 1.48387 -0.00014 0.00000 -0.01159 -0.01160 1.47227 A25 2.12724 0.00047 0.00000 -0.00091 -0.00071 2.12652 A26 2.13443 -0.00036 0.00000 0.00472 0.00426 2.13869 A27 1.65253 0.00057 0.00000 -0.01940 -0.01922 1.63331 A28 1.95660 0.00001 0.00000 0.00323 0.00325 1.95985 A29 1.44185 0.00020 0.00000 0.02466 0.02451 1.46636 A30 1.94772 -0.00099 0.00000 -0.02072 -0.02070 1.92702 A31 2.11011 0.00044 0.00000 0.00331 0.00359 2.11370 A32 2.05102 -0.00043 0.00000 0.00857 0.00841 2.05943 A33 2.11024 0.00006 0.00000 -0.00951 -0.00972 2.10053 A34 1.99206 0.00017 0.00000 0.01493 0.01458 2.00664 A35 2.00198 0.00016 0.00000 0.01287 0.01252 2.01450 A36 1.93137 -0.00005 0.00000 0.01212 0.01161 1.94298 A37 1.36622 0.00140 0.00000 -0.07943 -0.07892 1.28730 D1 1.03040 -0.00006 0.00000 0.02680 0.02710 1.05750 D2 -0.63389 0.00132 0.00000 -0.09998 -0.09946 -0.73336 D3 2.94863 0.00067 0.00000 0.03381 0.03340 2.98203 D4 -1.90057 -0.00026 0.00000 0.02748 0.02765 -1.87291 D5 2.71832 0.00112 0.00000 -0.09930 -0.09891 2.61941 D6 0.01767 0.00047 0.00000 0.03449 0.03395 0.05162 D7 0.07726 0.00107 0.00000 0.01697 0.01703 0.09429 D8 -2.90120 0.00058 0.00000 0.00157 0.00136 -2.89984 D9 3.01314 0.00127 0.00000 0.01417 0.01433 3.02746 D10 0.03468 0.00078 0.00000 -0.00124 -0.00135 0.03333 D11 -1.08129 0.00034 0.00000 -0.01406 -0.01489 -1.09618 D12 3.02832 0.00014 0.00000 -0.01313 -0.01382 3.01449 D13 1.05360 0.00015 0.00000 -0.00839 -0.00970 1.04389 D14 3.08031 0.00008 0.00000 -0.00432 -0.00391 3.07640 D15 0.90673 -0.00013 0.00000 -0.00338 -0.00284 0.90389 D16 -1.06799 -0.00011 0.00000 0.00136 0.00128 -1.06671 D17 2.20482 -0.00066 0.00000 0.10385 0.10313 2.30796 D18 -1.35728 -0.00007 0.00000 -0.02577 -0.02585 -1.38313 D19 0.19344 0.00058 0.00000 0.01022 0.01062 0.20406 D20 2.00602 0.00039 0.00000 0.07332 0.07255 2.07857 D21 0.63407 0.00051 0.00000 0.01122 0.01051 0.64457 D22 -1.59118 0.00091 0.00000 -0.06224 -0.06154 -1.65272 D23 -1.68918 -0.00002 0.00000 0.01627 0.01671 -1.67247 D24 0.12340 -0.00021 0.00000 0.07937 0.07864 0.20204 D25 -1.24855 -0.00010 0.00000 0.01726 0.01659 -1.23196 D26 2.80938 0.00031 0.00000 -0.05619 -0.05545 2.75393 D27 1.78703 -0.00161 0.00000 -0.00774 -0.00732 1.77971 D28 -2.68358 -0.00179 0.00000 0.05536 0.05461 -2.62896 D29 2.22765 -0.00168 0.00000 -0.00675 -0.00743 2.22022 D30 0.00240 -0.00128 0.00000 -0.08020 -0.07947 -0.07707 D31 0.74327 -0.00093 0.00000 -0.01192 -0.01210 0.73117 D32 2.95023 -0.00052 0.00000 -0.01473 -0.01493 2.93531 D33 -1.38565 -0.00054 0.00000 -0.01388 -0.01420 -1.39985 D34 2.91881 -0.00057 0.00000 -0.01599 -0.01603 2.90278 D35 -1.15741 -0.00016 0.00000 -0.01880 -0.01886 -1.17627 D36 0.78989 -0.00018 0.00000 -0.01795 -0.01813 0.77176 D37 -2.42986 -0.00074 0.00000 -0.05666 -0.05695 -2.48681 D38 -0.17531 -0.00049 0.00000 -0.01244 -0.01251 -0.18782 D39 1.85157 -0.00063 0.00000 -0.04462 -0.04459 1.80698 D40 -2.17707 -0.00038 0.00000 -0.00040 -0.00015 -2.17722 D41 0.39799 0.00093 0.00000 -0.03755 -0.03763 0.36036 D42 2.65254 0.00117 0.00000 0.00667 0.00681 2.65935 D43 2.04414 0.00008 0.00000 0.01038 0.01249 2.05663 D44 -1.03911 -0.00008 0.00000 0.03111 0.03101 -1.00810 D45 1.93381 0.00038 0.00000 0.04878 0.04878 1.98259 D46 -2.99400 -0.00006 0.00000 0.02346 0.02324 -2.97076 D47 -0.02109 0.00040 0.00000 0.04113 0.04101 0.01992 D48 0.55697 -0.00043 0.00000 0.00148 0.00139 0.55836 D49 -2.75331 0.00003 0.00000 0.01915 0.01917 -2.73414 D50 -1.52436 0.00054 0.00000 0.04052 0.04021 -1.48415 D51 1.44855 0.00100 0.00000 0.05819 0.05799 1.50654 Item Value Threshold Converged? Maximum Force 0.009015 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.101904 0.001800 NO RMS Displacement 0.028161 0.001200 NO Predicted change in Energy=-3.652275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296656 1.526310 -0.018762 2 6 0 -3.494643 0.267596 -0.563750 3 6 0 -0.963808 -0.484741 0.337623 4 6 0 -2.291408 -0.875176 0.515063 5 6 0 -0.978219 1.462397 -0.718753 6 6 0 -2.007202 2.089199 -0.057239 7 1 0 -4.062689 1.989333 0.600585 8 1 0 -2.656352 -1.796694 0.076332 9 1 0 0.044115 1.796881 -0.628689 10 1 0 -1.810414 2.962483 0.567580 11 7 0 -0.132021 -1.149613 -0.616018 12 1 0 0.827766 -1.275572 -0.329837 13 1 0 -0.513677 -1.999864 -1.006285 14 1 0 -3.062461 -0.075381 -1.505841 15 1 0 -1.136932 0.858649 -1.605705 16 1 0 -2.786978 -0.634726 1.450339 17 1 0 -0.442178 0.116601 1.089483 18 17 0 -5.060868 -0.479256 -0.263703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385847 0.000000 3 C 3.100567 2.789913 0.000000 4 C 2.657561 1.979278 1.395151 0.000000 5 C 2.422648 2.789977 2.215284 2.951442 0.000000 6 C 1.407485 2.405676 2.805308 3.032461 1.374514 7 H 1.088480 2.154700 3.974073 3.369000 3.395920 8 H 3.385468 2.318131 2.157360 1.083912 3.750996 9 H 3.406753 3.855612 2.674970 3.728635 1.079424 10 H 2.148325 3.373270 3.557102 3.868041 2.144169 11 N 4.187146 3.649444 1.429460 2.453082 2.747581 12 H 4.995815 4.595575 2.068974 3.256289 3.302924 13 H 4.599356 3.771388 2.074682 2.596102 3.505099 14 H 2.198105 1.091764 2.823169 2.306132 2.707090 15 H 2.761986 2.644582 2.368796 2.972645 1.084613 16 H 2.662350 2.317656 2.141163 1.085425 3.517740 17 H 3.370984 3.474698 1.094990 2.175599 2.316943 18 Cl 2.682301 1.760930 4.140957 2.903987 4.543689 6 7 8 9 10 6 C 0.000000 7 H 2.160494 0.000000 8 H 3.942005 4.072668 0.000000 9 H 2.149397 4.291153 4.550095 0.000000 10 H 1.091672 2.453743 4.858673 2.495790 0.000000 11 N 3.783972 5.175254 2.696351 2.951781 4.596438 12 H 4.408292 5.953305 3.546212 3.184869 5.072126 13 H 4.455529 5.575949 2.409231 3.856032 5.365022 14 H 2.810236 3.114567 2.372997 3.731699 3.885269 15 H 2.160873 3.834868 3.491237 1.797140 3.098849 16 H 3.209456 3.038948 1.804197 4.272020 3.830516 17 H 2.766842 4.105393 3.096730 2.451926 3.200547 18 Cl 3.995556 2.799515 2.762782 5.601327 4.806459 11 12 13 14 15 11 N 0.000000 12 H 1.009434 0.000000 13 H 1.010395 1.667828 0.000000 14 H 3.245496 4.237607 3.232567 0.000000 15 H 2.454066 3.169034 2.986443 2.142440 0.000000 16 H 3.403488 4.079961 3.614761 3.021218 3.780505 17 H 2.146678 2.359104 2.979392 3.693027 2.880513 18 Cl 4.986686 5.942601 4.851867 2.387394 4.357549 16 17 18 16 H 0.000000 17 H 2.488532 0.000000 18 Cl 2.851787 4.849583 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.662351 1.413977 0.168297 2 6 0 -0.898768 0.169232 -0.393211 3 6 0 1.581365 -0.691414 0.551162 4 6 0 0.236012 -1.030408 0.697971 5 6 0 1.665581 1.264470 -0.485617 6 6 0 0.648871 1.925509 0.161389 7 1 0 -1.421986 1.901314 0.776775 8 1 0 -0.156036 -1.932588 0.242739 9 1 0 2.698285 1.557212 -0.371681 10 1 0 0.867214 2.784451 0.798800 11 7 0 2.405546 -1.379945 -0.392239 12 1 0 3.353545 -1.546596 -0.088131 13 1 0 1.998629 -2.210702 -0.798637 14 1 0 -0.461303 -0.181899 -1.329844 15 1 0 1.501296 0.675756 -1.381615 16 1 0 -0.268693 -0.779137 1.625484 17 1 0 2.110875 -0.118275 1.319364 18 17 0 -2.499112 -0.517536 -0.132208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5743634 1.1416731 0.8661584 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9618870126 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000415 0.002404 0.007884 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.949974077754E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.003734750 0.007450983 0.002991697 2 6 0.004348410 -0.010442182 0.002799291 3 6 0.008567822 0.000591965 -0.001367761 4 6 -0.011134293 0.003819424 -0.004426934 5 6 0.002622554 -0.000767661 -0.002409505 6 6 -0.005060270 0.000203228 0.001761644 7 1 -0.000123870 0.000346153 -0.000510826 8 1 0.000444794 -0.001949860 0.000446388 9 1 -0.000200019 -0.000012247 0.000161254 10 1 -0.000134541 0.000312579 -0.000369622 11 7 -0.001112473 -0.000567137 0.001912435 12 1 0.000302104 0.000396333 -0.000366638 13 1 -0.000000809 0.000079722 -0.000440686 14 1 -0.000034026 0.001040387 -0.001696898 15 1 -0.000066912 0.000477950 -0.000159675 16 1 0.000046761 -0.000397491 0.001531258 17 1 0.000186397 -0.000205928 0.000528725 18 17 -0.002386378 -0.000376217 -0.000384147 ------------------------------------------------------------------- Cartesian Forces: Max 0.011134293 RMS 0.003084583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007558767 RMS 0.001270525 Search for a saddle point. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05161 0.00223 0.00266 0.00708 0.00829 Eigenvalues --- 0.00882 0.01306 0.01478 0.01583 0.01769 Eigenvalues --- 0.01862 0.01995 0.02076 0.02511 0.02818 Eigenvalues --- 0.03165 0.03547 0.03921 0.04572 0.05020 Eigenvalues --- 0.05386 0.05786 0.06467 0.06949 0.08842 Eigenvalues --- 0.09311 0.09878 0.10723 0.11191 0.12850 Eigenvalues --- 0.13286 0.16644 0.22079 0.23071 0.24869 Eigenvalues --- 0.25813 0.26273 0.27070 0.27345 0.27590 Eigenvalues --- 0.28005 0.28717 0.29066 0.39218 0.47122 Eigenvalues --- 0.60700 0.61639 0.67868 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.60087 -0.32770 -0.22553 -0.21887 0.20239 D17 A37 D26 R12 D22 1 0.19640 -0.18991 -0.15866 -0.14672 -0.13842 RFO step: Lambda0=8.004125028D-04 Lambda=-1.17794631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02309880 RMS(Int)= 0.00063445 Iteration 2 RMS(Cart)= 0.00061339 RMS(Int)= 0.00032232 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00032232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61887 0.00720 0.00000 0.00427 0.00449 2.62336 R2 2.65976 -0.00255 0.00000 0.00682 0.00694 2.66671 R3 2.05693 -0.00006 0.00000 -0.00117 -0.00117 2.05576 R4 3.74029 -0.00426 0.00000 -0.00352 -0.00357 3.73672 R5 2.06314 0.00094 0.00000 0.00343 0.00358 2.06671 R6 3.32768 0.00222 0.00000 0.00409 0.00409 3.33177 R7 2.63645 0.00756 0.00000 0.00094 0.00085 2.63730 R8 4.18628 0.00054 0.00000 0.17704 0.17701 4.36329 R9 2.70129 -0.00117 0.00000 -0.02083 -0.02083 2.68046 R10 2.06923 0.00022 0.00000 -0.00054 -0.00032 2.06891 R11 2.04830 0.00135 0.00000 0.00432 0.00430 2.05260 R12 4.35796 -0.00087 0.00000 -0.03304 -0.03320 4.32476 R13 2.05116 0.00121 0.00000 0.00326 0.00326 2.05442 R14 2.59745 0.00368 0.00000 -0.00774 -0.00784 2.58962 R15 2.03982 -0.00018 0.00000 -0.00386 -0.00386 2.03596 R16 2.04962 -0.00013 0.00000 -0.00513 -0.00513 2.04449 R17 4.37839 0.00051 0.00000 0.04585 0.04573 4.42412 R18 2.06296 0.00001 0.00000 0.00111 0.00111 2.06407 R19 4.48432 0.00046 0.00000 -0.00146 -0.00136 4.48296 R20 1.90755 0.00013 0.00000 -0.00221 -0.00221 1.90535 R21 1.90937 0.00010 0.00000 -0.00197 -0.00197 1.90740 A1 2.07530 0.00020 0.00000 0.00626 0.00645 2.08175 A2 2.10549 -0.00002 0.00000 0.00040 0.00022 2.10571 A3 2.08309 -0.00009 0.00000 -0.00294 -0.00314 2.07995 A4 1.79590 -0.00023 0.00000 0.01099 0.01091 1.80681 A5 2.17501 -0.00120 0.00000 -0.00971 -0.00955 2.16546 A6 2.03228 0.00023 0.00000 0.00093 0.00066 2.03294 A7 1.77517 0.00060 0.00000 0.01772 0.01767 1.79284 A8 1.94537 0.00006 0.00000 0.00315 0.00319 1.94857 A9 1.87595 -0.00079 0.00000 -0.01628 -0.01635 1.85960 A10 2.10412 -0.00022 0.00000 0.00800 0.00746 2.11158 A11 2.11726 0.00021 0.00000 0.00610 0.00461 2.12187 A12 1.66542 0.00084 0.00000 -0.00546 -0.00530 1.66012 A13 2.02229 0.00003 0.00000 0.00926 0.00779 2.03008 A14 1.92579 0.00026 0.00000 0.00864 0.00856 1.93435 A15 1.63641 0.00052 0.00000 0.00808 0.00812 1.64453 A16 1.63504 0.00027 0.00000 -0.01193 -0.01188 1.62315 A17 2.10230 -0.00050 0.00000 -0.00673 -0.00674 2.09556 A18 1.68067 -0.00011 0.00000 -0.00381 -0.00388 1.67679 A19 2.07380 -0.00030 0.00000 -0.00107 -0.00104 2.07276 A20 1.96426 0.00025 0.00000 0.00520 0.00520 1.96946 A21 2.12423 0.00061 0.00000 -0.00494 -0.00506 2.11918 A22 1.74791 -0.00007 0.00000 -0.02439 -0.02435 1.72356 A23 1.79919 0.00011 0.00000 0.00798 0.00790 1.80709 A24 1.47227 0.00016 0.00000 -0.04983 -0.04939 1.42288 A25 2.12652 -0.00013 0.00000 0.00749 0.00715 2.13367 A26 2.13869 0.00000 0.00000 0.00900 0.00737 2.14606 A27 1.63331 -0.00005 0.00000 -0.01815 -0.01801 1.61530 A28 1.95985 0.00008 0.00000 0.00748 0.00692 1.96677 A29 1.46636 0.00005 0.00000 0.01425 0.01441 1.48077 A30 1.92702 0.00014 0.00000 -0.05926 -0.05957 1.86745 A31 2.11370 0.00053 0.00000 0.01005 0.00993 2.12363 A32 2.05943 -0.00034 0.00000 -0.00739 -0.00739 2.05204 A33 2.10053 -0.00016 0.00000 -0.00069 -0.00069 2.09983 A34 2.00664 0.00031 0.00000 0.01672 0.01621 2.02284 A35 2.01450 0.00038 0.00000 0.01495 0.01444 2.02893 A36 1.94298 -0.00010 0.00000 0.01340 0.01270 1.95568 A37 1.28730 -0.00135 0.00000 0.00686 0.00680 1.29410 D1 1.05750 0.00057 0.00000 0.01346 0.01346 1.07096 D2 -0.73336 -0.00053 0.00000 0.03176 0.03179 -0.70156 D3 2.98203 0.00124 0.00000 0.04181 0.04179 3.02383 D4 -1.87291 0.00009 0.00000 -0.00626 -0.00630 -1.87921 D5 2.61941 -0.00101 0.00000 0.01204 0.01204 2.63145 D6 0.05162 0.00075 0.00000 0.02209 0.02204 0.07365 D7 0.09429 0.00010 0.00000 0.01958 0.01955 0.11384 D8 -2.89984 -0.00011 0.00000 0.00463 0.00461 -2.89523 D9 3.02746 0.00059 0.00000 0.03944 0.03940 3.06687 D10 0.03333 0.00037 0.00000 0.02449 0.02446 0.05779 D11 -1.09618 0.00042 0.00000 -0.00841 -0.00836 -1.10453 D12 3.01449 0.00063 0.00000 -0.00777 -0.00781 3.00668 D13 1.04389 0.00030 0.00000 -0.01263 -0.01261 1.03129 D14 3.07640 0.00002 0.00000 -0.02052 -0.02058 3.05582 D15 0.90389 0.00023 0.00000 -0.01988 -0.02003 0.88385 D16 -1.06671 -0.00010 0.00000 -0.02473 -0.02483 -1.09154 D17 2.30796 0.00087 0.00000 0.00313 0.00317 2.31113 D18 -1.38313 -0.00074 0.00000 -0.00686 -0.00688 -1.39001 D19 0.20406 0.00027 0.00000 0.00816 0.00800 0.21207 D20 2.07857 0.00085 0.00000 0.02108 0.02088 2.09945 D21 0.64457 0.00044 0.00000 0.00763 0.00736 0.65193 D22 -1.65272 -0.00008 0.00000 0.01795 0.01781 -1.63492 D23 -1.67247 -0.00011 0.00000 0.02267 0.02269 -1.64978 D24 0.20204 0.00047 0.00000 0.03559 0.03556 0.23761 D25 -1.23196 0.00005 0.00000 0.02214 0.02204 -1.20991 D26 2.75393 -0.00047 0.00000 0.03246 0.03249 2.78642 D27 1.77971 -0.00017 0.00000 -0.06838 -0.06836 1.71135 D28 -2.62896 0.00041 0.00000 -0.05545 -0.05549 -2.68445 D29 2.22022 0.00000 0.00000 -0.06890 -0.06901 2.15122 D30 -0.07707 -0.00052 0.00000 -0.05858 -0.05856 -0.13563 D31 0.73117 0.00017 0.00000 -0.01113 -0.01066 0.72051 D32 2.93531 0.00003 0.00000 -0.01001 -0.00995 2.92536 D33 -1.39985 0.00015 0.00000 -0.01295 -0.01329 -1.41314 D34 2.90278 0.00004 0.00000 -0.01017 -0.01006 2.89272 D35 -1.17627 -0.00010 0.00000 -0.00904 -0.00934 -1.18561 D36 0.77176 0.00002 0.00000 -0.01198 -0.01269 0.75907 D37 -2.48681 -0.00053 0.00000 -0.08243 -0.08270 -2.56951 D38 -0.18782 0.00005 0.00000 -0.02874 -0.02872 -0.21654 D39 1.80698 -0.00007 0.00000 -0.06177 -0.06182 1.74516 D40 -2.17722 0.00052 0.00000 -0.00809 -0.00784 -2.18506 D41 0.36036 -0.00045 0.00000 0.00335 0.00323 0.36359 D42 2.65935 0.00013 0.00000 0.05703 0.05720 2.71655 D43 2.05663 -0.00005 0.00000 -0.01690 -0.01673 2.03989 D44 -1.00810 0.00006 0.00000 0.00471 0.00444 -1.00366 D45 1.98259 0.00027 0.00000 0.01948 0.01926 2.00184 D46 -2.97076 0.00004 0.00000 0.00948 0.00952 -2.96125 D47 0.01992 0.00024 0.00000 0.02425 0.02433 0.04426 D48 0.55836 0.00020 0.00000 -0.06900 -0.06919 0.48917 D49 -2.73414 0.00041 0.00000 -0.05423 -0.05437 -2.78851 D50 -1.48415 0.00007 0.00000 0.01512 0.01530 -1.46885 D51 1.50654 0.00027 0.00000 0.02989 0.03012 1.53666 Item Value Threshold Converged? Maximum Force 0.007559 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.098091 0.001800 NO RMS Displacement 0.023220 0.001200 NO Predicted change in Energy=-2.320116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291904 1.523948 -0.011645 2 6 0 -3.487628 0.260395 -0.552280 3 6 0 -0.961893 -0.527458 0.353442 4 6 0 -2.297577 -0.893312 0.526053 5 6 0 -0.973203 1.508708 -0.735214 6 6 0 -2.005434 2.102157 -0.056819 7 1 0 -4.062838 1.992550 0.596228 8 1 0 -2.668861 -1.817836 0.093381 9 1 0 0.045077 1.848788 -0.644652 10 1 0 -1.821550 2.976088 0.572038 11 7 0 -0.144351 -1.178975 -0.605264 12 1 0 0.830896 -1.267427 -0.365120 13 1 0 -0.514971 -2.028815 -1.004263 14 1 0 -3.032004 -0.084324 -1.484836 15 1 0 -1.124387 0.868015 -1.593792 16 1 0 -2.794940 -0.633538 1.457205 17 1 0 -0.446649 0.117491 1.072603 18 17 0 -5.072407 -0.468031 -0.294642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388221 0.000000 3 C 3.125780 2.796494 0.000000 4 C 2.668510 1.977388 1.395599 0.000000 5 C 2.429025 2.813198 2.308955 3.019017 0.000000 6 C 1.411160 2.415464 2.858700 3.065603 1.370367 7 H 1.087859 2.156454 4.003154 3.383676 3.398924 8 H 3.400990 2.325146 2.155561 1.086187 3.824621 9 H 3.411988 3.874472 2.767079 3.791793 1.077381 10 H 2.147403 3.378594 3.614087 3.898842 2.140515 11 N 4.191093 3.640343 1.418438 2.449054 2.815586 12 H 4.991412 4.584639 2.068327 3.274370 3.331466 13 H 4.617226 3.779082 2.072963 2.609391 3.577211 14 H 2.196446 1.093657 2.803746 2.288562 2.708939 15 H 2.762529 2.653084 2.401139 2.995395 1.081896 16 H 2.656923 2.305854 2.142336 1.087150 3.565760 17 H 3.353981 3.450828 1.094819 2.178618 2.341142 18 Cl 2.686681 1.763096 4.161714 2.924737 4.572207 6 7 8 9 10 6 C 0.000000 7 H 2.161341 0.000000 8 H 3.978573 4.088407 0.000000 9 H 2.148102 4.293649 4.621070 0.000000 10 H 1.092259 2.447715 4.891703 2.497085 0.000000 11 N 3.811857 5.182344 2.696182 3.033939 4.632881 12 H 4.415192 5.958210 3.572320 3.225903 5.091282 13 H 4.492668 5.596455 2.426639 3.934309 5.407488 14 H 2.806026 3.115582 2.372279 3.729781 3.880986 15 H 2.159083 3.833440 3.527853 1.797340 3.101746 16 H 3.224844 3.040590 1.810656 4.318037 3.841928 17 H 2.764833 4.101171 3.105252 2.487599 3.211307 18 Cl 4.008584 2.804877 2.783805 5.628393 4.814682 11 12 13 14 15 11 N 0.000000 12 H 1.008266 0.000000 13 H 1.009350 1.673192 0.000000 14 H 3.210988 4.192313 3.216746 0.000000 15 H 2.475445 3.145295 3.018370 2.134906 0.000000 16 H 3.402485 4.107233 3.633714 3.002239 3.788666 17 H 2.141833 2.370056 2.987419 3.642153 2.851714 18 Cl 4.988754 5.957599 4.869274 2.393123 4.365738 16 17 18 16 H 0.000000 17 H 2.495282 0.000000 18 Cl 2.878058 4.858995 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.657857 1.409638 0.188048 2 6 0 -0.892205 0.161194 -0.371974 3 6 0 1.588989 -0.731481 0.559256 4 6 0 0.238276 -1.049554 0.707917 5 6 0 1.669125 1.317328 -0.502455 6 6 0 0.649658 1.940120 0.168903 7 1 0 -1.419813 1.898853 0.790981 8 1 0 -0.160539 -1.954071 0.257809 9 1 0 2.697845 1.618119 -0.392867 10 1 0 0.856454 2.798566 0.811814 11 7 0 2.395928 -1.400758 -0.396194 12 1 0 3.363580 -1.528462 -0.143329 13 1 0 2.000042 -2.231099 -0.811639 14 1 0 -0.435928 -0.188391 -1.302397 15 1 0 1.507029 0.693633 -1.371495 16 1 0 -0.262829 -0.783280 1.635219 17 1 0 2.117072 -0.115309 1.294164 18 17 0 -2.506489 -0.510983 -0.146652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5124556 1.1378654 0.8584444 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3248798922 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002768 -0.000105 0.000470 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.941601266876E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.002783897 -0.003089610 -0.001086842 2 6 0.000907677 0.004040588 -0.000424469 3 6 -0.001884597 -0.005654840 0.003209716 4 6 0.001972866 -0.000571413 0.000484589 5 6 -0.002217810 0.006621302 -0.001129896 6 6 0.004319788 -0.000852548 -0.001596971 7 1 0.000139987 -0.000225084 0.000133446 8 1 -0.000181260 -0.000028387 0.000619509 9 1 -0.000019391 0.000473387 -0.000112625 10 1 0.000003568 0.000008687 -0.000081096 11 7 -0.000658022 -0.000874072 0.001250123 12 1 0.000374153 0.000676869 -0.000497621 13 1 -0.000114456 0.000091830 -0.000572230 14 1 -0.000588162 0.000333815 -0.000588862 15 1 0.000034997 -0.000352199 0.000217841 16 1 0.000228770 -0.000513838 0.000224029 17 1 -0.000021938 0.000172769 -0.000267889 18 17 0.000487727 -0.000257257 0.000219247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621302 RMS 0.001745727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879871 RMS 0.000732432 Search for a saddle point. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05806 0.00100 0.00251 0.00314 0.00741 Eigenvalues --- 0.00852 0.01266 0.01451 0.01535 0.01781 Eigenvalues --- 0.01861 0.01995 0.02078 0.02502 0.02828 Eigenvalues --- 0.03190 0.03590 0.03917 0.04571 0.05007 Eigenvalues --- 0.05390 0.05752 0.06500 0.06965 0.08827 Eigenvalues --- 0.09276 0.09868 0.10724 0.11191 0.12833 Eigenvalues --- 0.13262 0.16643 0.22095 0.23056 0.24851 Eigenvalues --- 0.25812 0.26273 0.27073 0.27342 0.27588 Eigenvalues --- 0.28008 0.28717 0.29064 0.39186 0.47111 Eigenvalues --- 0.60679 0.61628 0.67753 Eigenvectors required to have negative eigenvalues: R4 R8 D28 D2 D5 1 -0.54224 -0.43504 0.21116 -0.20592 -0.19599 A37 D17 D26 D48 D29 1 -0.17020 0.15789 -0.15301 0.14717 0.13585 RFO step: Lambda0=3.288831781D-04 Lambda=-2.79741761D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.03786333 RMS(Int)= 0.00120978 Iteration 2 RMS(Cart)= 0.00093701 RMS(Int)= 0.00068451 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00068451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62336 -0.00258 0.00000 0.01049 0.01097 2.63433 R2 2.66671 0.00202 0.00000 0.00116 0.00178 2.66849 R3 2.05576 -0.00012 0.00000 -0.00293 -0.00293 2.05282 R4 3.73672 0.00109 0.00000 -0.15497 -0.15469 3.58203 R5 2.06671 -0.00034 0.00000 0.00395 0.00478 2.07149 R6 3.33177 -0.00030 0.00000 0.01865 0.01865 3.35042 R7 2.63730 -0.00210 0.00000 0.00953 0.00897 2.64627 R8 4.36329 0.00388 0.00000 0.16528 0.16474 4.52803 R9 2.68046 -0.00030 0.00000 -0.02549 -0.02549 2.65497 R10 2.06891 -0.00013 0.00000 -0.00073 -0.00070 2.06821 R11 2.05260 -0.00053 0.00000 0.00332 0.00335 2.05594 R12 4.32476 0.00074 0.00000 -0.00444 -0.00455 4.32020 R13 2.05442 -0.00004 0.00000 0.00522 0.00522 2.05963 R14 2.58962 -0.00356 0.00000 -0.00755 -0.00739 2.58223 R15 2.03596 0.00012 0.00000 -0.00310 -0.00310 2.03285 R16 2.04449 0.00003 0.00000 -0.00464 -0.00464 2.03985 R17 4.42412 0.00157 0.00000 0.04917 0.04929 4.47341 R18 2.06407 -0.00004 0.00000 0.00128 0.00128 2.06534 R19 4.48296 0.00061 0.00000 0.08010 0.07960 4.56256 R20 1.90535 0.00018 0.00000 -0.00429 -0.00429 1.90106 R21 1.90740 0.00019 0.00000 -0.00384 -0.00384 1.90355 A1 2.08175 0.00023 0.00000 -0.00132 -0.00042 2.08132 A2 2.10571 -0.00026 0.00000 -0.00186 -0.00234 2.10337 A3 2.07995 -0.00001 0.00000 0.00152 0.00111 2.08107 A4 1.80681 0.00036 0.00000 0.03132 0.03097 1.83777 A5 2.16546 0.00058 0.00000 -0.01323 -0.01622 2.14924 A6 2.03294 -0.00008 0.00000 -0.01404 -0.01420 2.01874 A7 1.79284 -0.00077 0.00000 -0.03299 -0.03290 1.75994 A8 1.94857 -0.00029 0.00000 -0.01336 -0.01381 1.93475 A9 1.85960 0.00028 0.00000 0.00057 -0.00010 1.85950 A10 2.11158 -0.00023 0.00000 -0.00159 -0.00157 2.11001 A11 2.12187 0.00065 0.00000 0.00593 0.00518 2.12705 A12 1.66012 0.00004 0.00000 -0.00459 -0.00427 1.65585 A13 2.03008 -0.00030 0.00000 0.00695 0.00608 2.03616 A14 1.93435 -0.00055 0.00000 -0.01142 -0.01219 1.92215 A15 1.64453 0.00010 0.00000 0.04105 0.04132 1.68585 A16 1.62315 0.00039 0.00000 0.05237 0.05311 1.67626 A17 2.09556 0.00029 0.00000 -0.01458 -0.01450 2.08106 A18 1.67679 -0.00021 0.00000 -0.01550 -0.01477 1.66202 A19 2.07276 0.00001 0.00000 -0.01505 -0.01576 2.05700 A20 1.96946 -0.00027 0.00000 -0.01465 -0.01726 1.95220 A21 2.11918 0.00018 0.00000 0.05305 0.05246 2.17164 A22 1.72356 -0.00043 0.00000 -0.03754 -0.03724 1.68632 A23 1.80709 0.00045 0.00000 0.04143 0.04109 1.84818 A24 1.42288 -0.00007 0.00000 -0.03933 -0.03901 1.38387 A25 2.13367 0.00004 0.00000 0.00405 0.00442 2.13809 A26 2.14606 -0.00013 0.00000 0.00474 0.00321 2.14927 A27 1.61530 -0.00004 0.00000 -0.02540 -0.02542 1.58988 A28 1.96677 0.00010 0.00000 0.00201 0.00231 1.96908 A29 1.48077 0.00046 0.00000 0.04406 0.04420 1.52497 A30 1.86745 -0.00045 0.00000 -0.05197 -0.05216 1.81529 A31 2.12363 -0.00016 0.00000 0.00499 0.00541 2.12904 A32 2.05204 0.00006 0.00000 -0.00397 -0.00417 2.04788 A33 2.09983 0.00010 0.00000 -0.00053 -0.00073 2.09910 A34 2.02284 0.00032 0.00000 0.02799 0.02619 2.04903 A35 2.02893 0.00040 0.00000 0.02515 0.02335 2.05229 A36 1.95568 -0.00002 0.00000 0.02431 0.02203 1.97771 A37 1.29410 0.00019 0.00000 -0.06709 -0.06643 1.22767 D1 1.07096 0.00048 0.00000 0.05017 0.05084 1.12180 D2 -0.70156 0.00003 0.00000 -0.05998 -0.05974 -0.76130 D3 3.02383 -0.00026 0.00000 0.02371 0.02387 3.04770 D4 -1.87921 0.00067 0.00000 0.05996 0.06037 -1.81884 D5 2.63145 0.00021 0.00000 -0.05019 -0.05020 2.58124 D6 0.07365 -0.00007 0.00000 0.03350 0.03340 0.10705 D7 0.11384 0.00040 0.00000 0.01064 0.01070 0.12454 D8 -2.89523 0.00037 0.00000 0.00646 0.00632 -2.88892 D9 3.06687 0.00019 0.00000 0.00062 0.00091 3.06778 D10 0.05779 0.00016 0.00000 -0.00355 -0.00347 0.05432 D11 -1.10453 -0.00021 0.00000 -0.02823 -0.02881 -1.13335 D12 3.00668 -0.00040 0.00000 -0.02882 -0.02930 2.97739 D13 1.03129 -0.00018 0.00000 -0.02309 -0.02428 1.00701 D14 3.05582 0.00005 0.00000 -0.01171 -0.01142 3.04440 D15 0.88385 -0.00014 0.00000 -0.01230 -0.01191 0.87195 D16 -1.09154 0.00009 0.00000 -0.00657 -0.00689 -1.09843 D17 2.31113 0.00029 0.00000 0.09069 0.09076 2.40189 D18 -1.39001 0.00061 0.00000 0.01029 0.01057 -1.37945 D19 0.21207 0.00025 0.00000 0.01693 0.01705 0.22912 D20 2.09945 0.00015 0.00000 0.05320 0.05301 2.15246 D21 0.65193 0.00019 0.00000 0.01344 0.01299 0.66492 D22 -1.63492 0.00012 0.00000 -0.03338 -0.03308 -1.66799 D23 -1.64978 0.00011 0.00000 0.02312 0.02328 -1.62650 D24 0.23761 0.00001 0.00000 0.05939 0.05924 0.29684 D25 -1.20991 0.00005 0.00000 0.01963 0.01922 -1.19070 D26 2.78642 -0.00002 0.00000 -0.02719 -0.02685 2.75958 D27 1.71135 -0.00053 0.00000 -0.03996 -0.03991 1.67144 D28 -2.68445 -0.00063 0.00000 -0.00369 -0.00395 -2.68840 D29 2.15122 -0.00059 0.00000 -0.04344 -0.04397 2.10724 D30 -0.13563 -0.00066 0.00000 -0.09027 -0.09004 -0.22567 D31 0.72051 -0.00015 0.00000 -0.01680 -0.01649 0.70402 D32 2.92536 -0.00011 0.00000 -0.01259 -0.01266 2.91270 D33 -1.41314 -0.00005 0.00000 -0.02111 -0.02197 -1.43511 D34 2.89272 -0.00029 0.00000 -0.02029 -0.02003 2.87270 D35 -1.18561 -0.00025 0.00000 -0.01608 -0.01619 -1.20181 D36 0.75907 -0.00019 0.00000 -0.02461 -0.02550 0.73357 D37 -2.56951 -0.00065 0.00000 -0.10971 -0.11035 -2.67985 D38 -0.21654 0.00015 0.00000 -0.00784 -0.00766 -0.22420 D39 1.74516 -0.00094 0.00000 -0.10667 -0.10676 1.63840 D40 -2.18506 -0.00014 0.00000 -0.00481 -0.00407 -2.18913 D41 0.36359 0.00007 0.00000 -0.04986 -0.05037 0.31322 D42 2.71655 0.00088 0.00000 0.05201 0.05232 2.76888 D43 2.03989 0.00031 0.00000 0.00582 0.00783 2.04773 D44 -1.00366 0.00023 0.00000 0.03760 0.03718 -0.96648 D45 2.00184 0.00026 0.00000 0.04165 0.04146 2.04330 D46 -2.96125 -0.00004 0.00000 0.01180 0.01156 -2.94969 D47 0.04426 -0.00001 0.00000 0.01585 0.01583 0.06009 D48 0.48917 -0.00015 0.00000 -0.03292 -0.03306 0.45611 D49 -2.78851 -0.00012 0.00000 -0.02887 -0.02879 -2.81730 D50 -1.46885 0.00047 0.00000 0.04788 0.04777 -1.42108 D51 1.53666 0.00050 0.00000 0.05193 0.05204 1.58870 Item Value Threshold Converged? Maximum Force 0.003880 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.143638 0.001800 NO RMS Displacement 0.037942 0.001200 NO Predicted change in Energy=-1.192948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263802 1.510052 -0.009858 2 6 0 -3.427721 0.231098 -0.539690 3 6 0 -0.990663 -0.555253 0.367791 4 6 0 -2.339560 -0.895636 0.527735 5 6 0 -0.949700 1.563905 -0.749762 6 6 0 -1.992728 2.122606 -0.066275 7 1 0 -4.041483 1.957101 0.602858 8 1 0 -2.701259 -1.838507 0.122990 9 1 0 0.059714 1.924798 -0.660027 10 1 0 -1.832136 3.003958 0.559771 11 7 0 -0.189997 -1.207883 -0.584518 12 1 0 0.799761 -1.246764 -0.408744 13 1 0 -0.554052 -2.049053 -1.002351 14 1 0 -3.002685 -0.078099 -1.501647 15 1 0 -1.083025 0.897427 -1.588348 16 1 0 -2.817407 -0.651431 1.476383 17 1 0 -0.477840 0.116606 1.063088 18 17 0 -5.020041 -0.506500 -0.286971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394028 0.000000 3 C 3.094392 2.716822 0.000000 4 C 2.632596 1.895527 1.400344 0.000000 5 C 2.430109 2.821542 2.396129 3.100492 0.000000 6 C 1.412104 2.420978 2.891967 3.095630 1.366458 7 H 1.086307 2.158983 3.959126 3.322693 3.397544 8 H 3.398080 2.291323 2.152395 1.087957 3.925056 9 H 3.411817 3.878828 2.882769 3.888720 1.075738 10 H 2.146136 3.382818 3.662365 3.932599 2.137129 11 N 4.143148 3.543378 1.404950 2.440333 2.878760 12 H 4.926631 4.480271 2.070463 3.294787 3.328178 13 H 4.582031 3.697447 2.073489 2.619078 3.643323 14 H 2.194502 1.096184 2.787599 2.286153 2.734275 15 H 2.760929 2.653541 2.438296 3.044957 1.079443 16 H 2.660862 2.283833 2.138977 1.089912 3.654007 17 H 3.294615 3.359138 1.094450 2.185689 2.367224 18 Cl 2.688429 1.772963 4.082520 2.828453 4.590036 6 7 8 9 10 6 C 0.000000 7 H 2.161604 0.000000 8 H 4.028431 4.053778 0.000000 9 H 2.145737 4.291357 4.732711 0.000000 10 H 1.092933 2.445195 4.939192 2.496315 0.000000 11 N 3.822377 5.124542 2.684155 3.143525 4.663220 12 H 4.389526 5.892855 3.590271 3.266439 5.092499 13 H 4.510960 5.548706 2.433355 4.035516 5.441198 14 H 2.814855 3.106458 2.414403 3.754759 3.888277 15 H 2.155303 3.831027 3.610082 1.795307 3.100493 16 H 3.279508 3.010954 1.803971 4.413506 3.895228 17 H 2.755790 4.037175 3.106419 2.554926 3.228660 18 Cl 4.015661 2.796194 2.705376 5.643961 4.816951 11 12 13 14 15 11 N 0.000000 12 H 1.005997 0.000000 13 H 1.007317 1.681917 0.000000 14 H 3.166820 4.125387 3.182729 0.000000 15 H 2.497499 3.087702 3.050401 2.155055 0.000000 16 H 3.385297 4.122140 3.635966 3.038372 3.847028 17 H 2.133479 2.378515 2.993647 3.604250 2.829495 18 Cl 4.889764 5.867956 4.778733 2.393468 4.377749 16 17 18 16 H 0.000000 17 H 2.496852 0.000000 18 Cl 2.825246 4.779383 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.597556 1.424497 0.194287 2 6 0 -0.838321 0.170792 -0.365687 3 6 0 1.520282 -0.800111 0.569974 4 6 0 0.148253 -1.049590 0.697497 5 6 0 1.729131 1.333093 -0.501126 6 6 0 0.713477 1.948749 0.174613 7 1 0 -1.354798 1.911869 0.801836 8 1 0 -0.269197 -1.956919 0.266057 9 1 0 2.758956 1.621494 -0.384946 10 1 0 0.921676 2.804186 0.822212 11 7 0 2.293125 -1.487322 -0.380993 12 1 0 3.274154 -1.598023 -0.187709 13 1 0 1.880576 -2.292788 -0.823388 14 1 0 -0.416353 -0.147723 -1.325953 15 1 0 1.567149 0.694342 -1.356085 16 1 0 -0.330589 -0.791983 1.642090 17 1 0 2.064028 -0.179352 1.288875 18 17 0 -2.482299 -0.459908 -0.158435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4500155 1.1728006 0.8704244 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6437186139 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.002075 0.002878 0.014551 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929472981667E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0034 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 0.001040981 0.001783781 0.000245218 2 6 0.003099564 -0.002204608 0.002664043 3 6 0.003878151 -0.001761350 0.000312278 4 6 -0.003874617 0.002779565 -0.003124465 5 6 0.000869084 0.001510646 -0.001060323 6 6 -0.002208141 -0.001132568 0.000650577 7 1 0.000043671 0.000076778 -0.000292924 8 1 0.000440751 -0.001743230 0.000830172 9 1 -0.000104344 0.000690853 -0.000260860 10 1 -0.000091032 0.000196664 -0.000370130 11 7 -0.000708972 -0.002046513 0.002627359 12 1 0.000766944 0.001080835 -0.000920168 13 1 -0.000195944 0.000085664 -0.001192100 14 1 -0.000440303 0.000454368 -0.000445530 15 1 0.000157559 0.000037198 -0.000116033 16 1 0.000314283 -0.000456021 0.001119714 17 1 -0.000139478 0.000234525 0.000367298 18 17 -0.002848159 0.000413412 -0.001034126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878151 RMS 0.001487947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226295 RMS 0.000664496 Search for a saddle point. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06019 -0.00142 0.00251 0.00301 0.00749 Eigenvalues --- 0.00851 0.01263 0.01448 0.01578 0.01780 Eigenvalues --- 0.01858 0.01998 0.02075 0.02501 0.02816 Eigenvalues --- 0.03252 0.03765 0.03901 0.04556 0.05001 Eigenvalues --- 0.05324 0.05727 0.06457 0.06924 0.08762 Eigenvalues --- 0.09256 0.09828 0.10724 0.11187 0.12815 Eigenvalues --- 0.13192 0.16640 0.21966 0.22992 0.24766 Eigenvalues --- 0.25810 0.26260 0.27045 0.27330 0.27579 Eigenvalues --- 0.27995 0.28717 0.29064 0.39198 0.47082 Eigenvalues --- 0.60656 0.61595 0.67682 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D28 D5 1 -0.57415 -0.38066 -0.21485 0.20625 -0.20545 A37 D17 D26 R12 D48 1 -0.18149 0.17661 -0.15610 -0.13405 0.13316 RFO step: Lambda0=3.065865780D-05 Lambda=-4.59785049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.03764633 RMS(Int)= 0.00206156 Iteration 2 RMS(Cart)= 0.00216461 RMS(Int)= 0.00091827 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00091826 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 0.00093 0.00000 0.00650 0.00689 2.64123 R2 2.66849 -0.00143 0.00000 0.00216 0.00246 2.67095 R3 2.05282 -0.00016 0.00000 -0.00222 -0.00222 2.05060 R4 3.58203 -0.00053 0.00000 -0.09041 -0.09059 3.49143 R5 2.07149 0.00021 0.00000 0.00230 0.00242 2.07391 R6 3.35042 0.00224 0.00000 0.02599 0.02599 3.37641 R7 2.64627 0.00323 0.00000 0.00884 0.00860 2.65486 R8 4.52803 0.00129 0.00000 0.20898 0.20893 4.73696 R9 2.65497 -0.00002 0.00000 -0.03591 -0.03591 2.61906 R10 2.06821 0.00028 0.00000 0.00179 0.00193 2.07014 R11 2.05594 0.00105 0.00000 0.00600 0.00611 2.06205 R12 4.32020 -0.00056 0.00000 -0.04391 -0.04413 4.27608 R13 2.05963 0.00073 0.00000 0.00653 0.00653 2.06617 R14 2.58223 0.00097 0.00000 -0.00953 -0.00965 2.57258 R15 2.03285 0.00011 0.00000 -0.00305 -0.00305 2.02980 R16 2.03985 0.00005 0.00000 -0.00618 -0.00618 2.03367 R17 4.47341 0.00087 0.00000 0.05989 0.05991 4.53332 R18 2.06534 -0.00007 0.00000 0.00218 0.00218 2.06753 R19 4.56256 0.00063 0.00000 0.05060 0.05063 4.61319 R20 1.90106 0.00055 0.00000 -0.00539 -0.00539 1.89567 R21 1.90355 0.00049 0.00000 -0.00512 -0.00512 1.89843 A1 2.08132 0.00032 0.00000 0.00752 0.00821 2.08954 A2 2.10337 -0.00017 0.00000 -0.00253 -0.00284 2.10054 A3 2.08107 -0.00008 0.00000 -0.00317 -0.00360 2.07747 A4 1.83777 0.00024 0.00000 0.02869 0.02882 1.86659 A5 2.14924 -0.00018 0.00000 -0.00783 -0.00896 2.14028 A6 2.01874 -0.00068 0.00000 -0.02477 -0.02660 1.99214 A7 1.75994 0.00172 0.00000 0.04310 0.04352 1.80346 A8 1.93475 -0.00021 0.00000 -0.02418 -0.02560 1.90915 A9 1.85950 -0.00064 0.00000 -0.01665 -0.01703 1.84247 A10 2.11001 0.00022 0.00000 0.00387 0.00353 2.11354 A11 2.12705 -0.00023 0.00000 -0.00171 -0.00317 2.12388 A12 1.65585 0.00048 0.00000 0.00484 0.00503 1.66087 A13 2.03616 0.00005 0.00000 0.00922 0.00777 2.04392 A14 1.92215 0.00016 0.00000 0.00661 0.00625 1.92841 A15 1.68585 0.00047 0.00000 0.04656 0.04700 1.73285 A16 1.67626 0.00026 0.00000 0.02597 0.02613 1.70239 A17 2.08106 -0.00004 0.00000 -0.01675 -0.01765 2.06341 A18 1.66202 0.00015 0.00000 0.00115 0.00083 1.66284 A19 2.05700 -0.00051 0.00000 -0.01800 -0.01847 2.03853 A20 1.95220 0.00000 0.00000 -0.01493 -0.01663 1.93557 A21 2.17164 0.00040 0.00000 0.03135 0.03151 2.20314 A22 1.68632 -0.00003 0.00000 -0.03478 -0.03464 1.65168 A23 1.84818 0.00040 0.00000 0.04389 0.04354 1.89172 A24 1.38387 0.00000 0.00000 -0.05029 -0.04967 1.33420 A25 2.13809 0.00000 0.00000 0.00245 0.00271 2.14080 A26 2.14927 -0.00015 0.00000 0.00476 0.00298 2.15225 A27 1.58988 0.00013 0.00000 -0.02317 -0.02310 1.56678 A28 1.96908 0.00005 0.00000 0.00346 0.00387 1.97296 A29 1.52497 0.00035 0.00000 0.04908 0.04924 1.57421 A30 1.81529 -0.00008 0.00000 -0.06646 -0.06675 1.74854 A31 2.12904 0.00062 0.00000 0.01613 0.01621 2.14525 A32 2.04788 -0.00030 0.00000 -0.00775 -0.00789 2.03998 A33 2.09910 -0.00028 0.00000 -0.00568 -0.00588 2.09323 A34 2.04903 0.00049 0.00000 0.03655 0.03228 2.08131 A35 2.05229 0.00076 0.00000 0.03366 0.02939 2.08167 A36 1.97771 -0.00020 0.00000 0.03103 0.02615 2.00386 A37 1.22767 0.00017 0.00000 -0.02096 -0.02116 1.20651 D1 1.12180 -0.00016 0.00000 0.02111 0.02106 1.14286 D2 -0.76130 -0.00010 0.00000 -0.02316 -0.02297 -0.78427 D3 3.04770 0.00175 0.00000 0.07901 0.07827 3.12596 D4 -1.81884 -0.00052 0.00000 0.01106 0.01103 -1.80781 D5 2.58124 -0.00046 0.00000 -0.03321 -0.03300 2.54824 D6 0.10705 0.00139 0.00000 0.06897 0.06823 0.17529 D7 0.12454 0.00031 0.00000 0.02904 0.02878 0.15332 D8 -2.88892 -0.00010 0.00000 0.00547 0.00523 -2.88369 D9 3.06778 0.00065 0.00000 0.03901 0.03875 3.10652 D10 0.05432 0.00025 0.00000 0.01544 0.01519 0.06951 D11 -1.13335 0.00035 0.00000 -0.01472 -0.01471 -1.14805 D12 2.97739 0.00009 0.00000 -0.02269 -0.02279 2.95459 D13 1.00701 -0.00003 0.00000 -0.01951 -0.01979 0.98722 D14 3.04440 0.00027 0.00000 -0.01694 -0.01711 3.02729 D15 0.87195 0.00001 0.00000 -0.02492 -0.02520 0.84675 D16 -1.09843 -0.00011 0.00000 -0.02174 -0.02220 -1.12063 D17 2.40189 0.00028 0.00000 0.04841 0.04783 2.44971 D18 -1.37945 -0.00165 0.00000 -0.05007 -0.05000 -1.42944 D19 0.22912 0.00005 0.00000 0.01556 0.01516 0.24427 D20 2.15246 0.00075 0.00000 0.07055 0.06983 2.22228 D21 0.66492 0.00022 0.00000 0.01857 0.01816 0.68308 D22 -1.66799 -0.00010 0.00000 -0.01161 -0.01150 -1.67949 D23 -1.62650 -0.00021 0.00000 0.01940 0.01923 -1.60727 D24 0.29684 0.00050 0.00000 0.07440 0.07390 0.37074 D25 -1.19070 -0.00004 0.00000 0.02242 0.02224 -1.16846 D26 2.75958 -0.00035 0.00000 -0.00776 -0.00742 2.75215 D27 1.67144 -0.00058 0.00000 -0.06999 -0.07003 1.60142 D28 -2.68840 0.00012 0.00000 -0.01500 -0.01536 -2.70376 D29 2.10724 -0.00041 0.00000 -0.06698 -0.06702 2.04023 D30 -0.22567 -0.00073 0.00000 -0.09716 -0.09668 -0.32235 D31 0.70402 -0.00053 0.00000 -0.02286 -0.02213 0.68189 D32 2.91270 -0.00039 0.00000 -0.01988 -0.01966 2.89304 D33 -1.43511 -0.00038 0.00000 -0.03208 -0.03291 -1.46803 D34 2.87270 -0.00028 0.00000 -0.02172 -0.02140 2.85130 D35 -1.20181 -0.00015 0.00000 -0.01874 -0.01893 -1.22073 D36 0.73357 -0.00013 0.00000 -0.03095 -0.03218 0.70138 D37 -2.67985 -0.00110 0.00000 -0.15827 -0.15924 -2.83909 D38 -0.22420 0.00036 0.00000 0.00124 0.00163 -0.22257 D39 1.63840 -0.00073 0.00000 -0.14268 -0.14318 1.49522 D40 -2.18913 0.00074 0.00000 0.01682 0.01769 -2.17144 D41 0.31322 -0.00077 0.00000 -0.07427 -0.07485 0.23837 D42 2.76888 0.00069 0.00000 0.08523 0.08602 2.85490 D43 2.04773 0.00012 0.00000 0.00752 0.00793 2.05566 D44 -0.96648 -0.00007 0.00000 0.02080 0.02037 -0.94611 D45 2.04330 0.00035 0.00000 0.04497 0.04454 2.08783 D46 -2.94969 -0.00054 0.00000 -0.00925 -0.00935 -2.95904 D47 0.06009 -0.00012 0.00000 0.01492 0.01482 0.07490 D48 0.45611 -0.00009 0.00000 -0.06154 -0.06158 0.39452 D49 -2.81730 0.00033 0.00000 -0.03737 -0.03742 -2.85472 D50 -1.42108 -0.00005 0.00000 0.03418 0.03431 -1.38677 D51 1.58870 0.00037 0.00000 0.05835 0.05848 1.64718 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.177409 0.001800 NO RMS Displacement 0.038526 0.001200 NO Predicted change in Energy=-1.980263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245647 1.495988 -0.005757 2 6 0 -3.393147 0.202798 -0.515073 3 6 0 -0.997200 -0.604312 0.386299 4 6 0 -2.359952 -0.911175 0.536190 5 6 0 -0.931572 1.623274 -0.761329 6 6 0 -1.986394 2.134711 -0.069190 7 1 0 -4.033402 1.943150 0.591739 8 1 0 -2.714723 -1.876457 0.171418 9 1 0 0.063557 2.018679 -0.676993 10 1 0 -1.851819 3.025727 0.551301 11 7 0 -0.216792 -1.253668 -0.557177 12 1 0 0.782391 -1.216868 -0.476055 13 1 0 -0.573253 -2.078967 -1.005560 14 1 0 -2.978778 -0.102247 -1.484444 15 1 0 -1.039861 0.924606 -1.572677 16 1 0 -2.817619 -0.665630 1.498326 17 1 0 -0.491938 0.108990 1.046575 18 17 0 -5.038475 -0.470174 -0.335167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397677 0.000000 3 C 3.101691 2.684112 0.000000 4 C 2.621564 1.847587 1.404893 0.000000 5 C 2.437629 2.852674 2.506691 3.185476 0.000000 6 C 1.413404 2.431060 2.947579 3.127851 1.361350 7 H 1.085133 2.159580 3.968664 3.309183 3.399186 8 H 3.418576 2.292342 2.148118 1.091188 4.037049 9 H 3.416811 3.907997 3.022562 3.991147 1.074122 10 H 2.143169 3.388477 3.732932 3.969587 2.129959 11 N 4.127788 3.494609 1.385946 2.430203 2.971428 12 H 4.879125 4.410452 2.070223 3.315480 3.329483 13 H 4.574014 3.660441 2.071620 2.633064 3.727551 14 H 2.193647 1.097467 2.770993 2.262802 2.773333 15 H 2.765359 2.679083 2.485357 3.091933 1.076174 16 H 2.667971 2.266975 2.134078 1.093369 3.728579 17 H 3.257926 3.296143 1.095470 2.188769 2.398927 18 Cl 2.681144 1.786718 4.107360 2.851004 4.629340 6 7 8 9 10 6 C 0.000000 7 H 2.159576 0.000000 8 H 4.083850 4.062633 0.000000 9 H 2.141305 4.289576 4.859087 0.000000 10 H 1.094088 2.435758 4.992026 2.488275 0.000000 11 N 3.853665 5.109419 2.675514 3.286519 4.713306 12 H 4.366325 5.858137 3.617193 3.320522 5.098444 13 H 4.541898 5.540887 2.451975 4.159830 5.487845 14 H 2.826969 3.099422 2.441194 3.795538 3.898527 15 H 2.149593 3.831895 3.700403 1.793537 3.096008 16 H 3.315110 3.017576 1.799270 4.498745 3.931380 17 H 2.753521 4.014099 3.106232 2.631763 3.256060 18 Cl 4.021364 2.773708 2.762984 5.686999 4.812684 11 12 13 14 15 11 N 0.000000 12 H 1.003146 0.000000 13 H 1.004605 1.691555 0.000000 14 H 3.132756 4.050385 3.150128 0.000000 15 H 2.540386 3.018127 3.092054 2.195817 0.000000 16 H 3.366776 4.142718 3.647485 3.039784 3.888487 17 H 2.122395 2.387513 3.000838 3.554582 2.797487 18 Cl 4.889967 5.870254 4.793313 2.387165 4.412001 16 17 18 16 H 0.000000 17 H 2.492571 0.000000 18 Cl 2.886537 4.787028 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.580327 1.403753 0.218751 2 6 0 -0.807148 0.137111 -0.326842 3 6 0 1.520882 -0.850072 0.573270 4 6 0 0.139394 -1.070177 0.702765 5 6 0 1.744966 1.398031 -0.512697 6 6 0 0.718800 1.959413 0.183799 7 1 0 -1.343245 1.885907 0.821244 8 1 0 -0.274205 -1.999900 0.308756 9 1 0 2.762994 1.724499 -0.408885 10 1 0 0.905107 2.822798 0.829465 11 7 0 2.266831 -1.524228 -0.380626 12 1 0 3.265358 -1.555638 -0.289750 13 1 0 1.861634 -2.311990 -0.854418 14 1 0 -0.403513 -0.168756 -1.300473 15 1 0 1.599552 0.729842 -1.343677 16 1 0 -0.311279 -0.820609 1.667164 17 1 0 2.064947 -0.189477 1.257129 18 17 0 -2.494975 -0.430319 -0.179791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3920682 1.1707595 0.8631875 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1366367596 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004230 0.000134 0.002667 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.915332828565E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0034 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 0.002331481 0.001489845 0.000893820 2 6 0.001874726 -0.001482587 0.000809057 3 6 0.001495078 0.002460592 0.000044111 4 6 -0.007011289 0.001036034 -0.001414938 5 6 0.002548145 -0.000620261 -0.001027966 6 6 -0.003667952 0.000025089 0.001481467 7 1 0.000024801 0.000124523 -0.000218375 8 1 -0.000910094 -0.000332583 0.000232668 9 1 -0.000033566 0.001081897 -0.000585245 10 1 -0.000172471 0.000196528 -0.000225684 11 7 0.001046792 -0.004356320 0.002351855 12 1 0.001403539 0.001370209 -0.001330730 13 1 -0.000482358 -0.000077221 -0.002228833 14 1 0.000088700 0.000560686 -0.000626196 15 1 0.000201027 -0.000141330 -0.000409097 16 1 -0.000272691 -0.000355682 0.000623883 17 1 0.000003663 0.000449162 0.000762611 18 17 0.001532471 -0.001428581 0.000867593 ------------------------------------------------------------------- Cartesian Forces: Max 0.007011289 RMS 0.001641519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317322 RMS 0.000919002 Search for a saddle point. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05987 -0.00236 0.00250 0.00300 0.00751 Eigenvalues --- 0.00853 0.01260 0.01447 0.01570 0.01762 Eigenvalues --- 0.01869 0.02010 0.02070 0.02491 0.02803 Eigenvalues --- 0.03281 0.03879 0.04328 0.04528 0.05020 Eigenvalues --- 0.05281 0.05731 0.06428 0.06910 0.08737 Eigenvalues --- 0.09225 0.09759 0.10714 0.11184 0.12779 Eigenvalues --- 0.13060 0.16634 0.21900 0.22847 0.24664 Eigenvalues --- 0.25806 0.26251 0.27042 0.27314 0.27578 Eigenvalues --- 0.27996 0.28716 0.29067 0.39176 0.47086 Eigenvalues --- 0.60615 0.61583 0.67613 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.58994 -0.34353 -0.21611 -0.20816 0.20157 A37 D17 D26 R12 D22 1 -0.18595 0.18199 -0.15521 -0.14227 -0.13014 RFO step: Lambda0=1.810668268D-04 Lambda=-5.23869563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04102618 RMS(Int)= 0.00186706 Iteration 2 RMS(Cart)= 0.00194913 RMS(Int)= 0.00092970 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00092970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64123 0.00134 0.00000 0.00524 0.00572 2.64695 R2 2.67095 -0.00181 0.00000 0.00450 0.00506 2.67601 R3 2.05060 -0.00009 0.00000 -0.00237 -0.00237 2.04824 R4 3.49143 -0.00335 0.00000 -0.09067 -0.09083 3.40060 R5 2.07391 0.00032 0.00000 0.00566 0.00578 2.07969 R6 3.37641 -0.00079 0.00000 0.00699 0.00699 3.38340 R7 2.65486 0.00432 0.00000 0.00631 0.00582 2.66068 R8 4.73696 0.00066 0.00000 0.21085 0.21042 4.94738 R9 2.61906 0.00337 0.00000 -0.02638 -0.02638 2.59268 R10 2.07014 0.00084 0.00000 0.00372 0.00376 2.07389 R11 2.06205 0.00009 0.00000 0.00421 0.00431 2.06636 R12 4.27608 -0.00041 0.00000 -0.02520 -0.02506 4.25101 R13 2.06617 0.00058 0.00000 0.00549 0.00549 2.07166 R14 2.57258 0.00252 0.00000 -0.00640 -0.00629 2.56629 R15 2.02980 0.00032 0.00000 -0.00224 -0.00224 2.02756 R16 2.03367 0.00038 0.00000 -0.00500 -0.00500 2.02868 R17 4.53332 0.00054 0.00000 0.06383 0.06395 4.59727 R18 2.06753 0.00001 0.00000 0.00177 0.00177 2.06930 R19 4.61319 0.00017 0.00000 0.04230 0.04213 4.65532 R20 1.89567 0.00134 0.00000 -0.00319 -0.00319 1.89249 R21 1.89843 0.00123 0.00000 -0.00339 -0.00339 1.89504 A1 2.08954 0.00065 0.00000 0.00669 0.00735 2.09689 A2 2.10054 -0.00019 0.00000 -0.00148 -0.00185 2.09869 A3 2.07747 -0.00041 0.00000 -0.00304 -0.00338 2.07408 A4 1.86659 -0.00003 0.00000 0.02638 0.02661 1.89321 A5 2.14028 -0.00065 0.00000 -0.01950 -0.02015 2.12013 A6 1.99214 0.00123 0.00000 0.00937 0.00966 2.00180 A7 1.80346 -0.00228 0.00000 -0.05200 -0.05216 1.75130 A8 1.90915 -0.00008 0.00000 0.00256 0.00278 1.91193 A9 1.84247 -0.00009 0.00000 -0.00175 -0.00238 1.84009 A10 2.11354 0.00004 0.00000 0.00269 0.00262 2.11616 A11 2.12388 -0.00009 0.00000 -0.00208 -0.00329 2.12059 A12 1.66087 0.00016 0.00000 -0.00261 -0.00229 1.65859 A13 2.04392 0.00004 0.00000 0.00366 0.00246 2.04639 A14 1.92841 -0.00048 0.00000 -0.01436 -0.01490 1.91351 A15 1.73285 0.00027 0.00000 0.02827 0.02846 1.76131 A16 1.70239 0.00015 0.00000 0.01979 0.01991 1.72231 A17 2.06341 0.00005 0.00000 -0.00371 -0.00327 2.06014 A18 1.66284 -0.00050 0.00000 -0.02076 -0.02074 1.64211 A19 2.03853 0.00026 0.00000 -0.00701 -0.00705 2.03147 A20 1.93557 -0.00026 0.00000 -0.01215 -0.01283 1.92274 A21 2.20314 0.00019 0.00000 0.02318 0.02293 2.22607 A22 1.65168 -0.00073 0.00000 -0.04139 -0.04091 1.61077 A23 1.89172 0.00098 0.00000 0.05753 0.05700 1.94872 A24 1.33420 0.00011 0.00000 -0.05449 -0.05392 1.28027 A25 2.14080 -0.00011 0.00000 0.00219 0.00268 2.14348 A26 2.15225 0.00004 0.00000 0.00221 -0.00009 2.15216 A27 1.56678 -0.00068 0.00000 -0.03359 -0.03353 1.53325 A28 1.97296 0.00002 0.00000 0.00384 0.00461 1.97757 A29 1.57421 0.00080 0.00000 0.06622 0.06632 1.64053 A30 1.74854 0.00019 0.00000 -0.07108 -0.07127 1.67727 A31 2.14525 0.00017 0.00000 0.01337 0.01347 2.15872 A32 2.03998 -0.00017 0.00000 -0.00866 -0.00872 2.03126 A33 2.09323 0.00000 0.00000 -0.00366 -0.00375 2.08948 A34 2.08131 0.00047 0.00000 0.02841 0.02362 2.10493 A35 2.08167 0.00108 0.00000 0.02802 0.02323 2.10490 A36 2.00386 -0.00046 0.00000 0.02448 0.01942 2.02328 A37 1.20651 -0.00128 0.00000 -0.03369 -0.03356 1.17295 D1 1.14286 0.00123 0.00000 0.05425 0.05453 1.19739 D2 -0.78427 -0.00021 0.00000 0.00437 0.00457 -0.77970 D3 3.12596 -0.00091 0.00000 0.01236 0.01258 3.13855 D4 -1.80781 0.00101 0.00000 0.04150 0.04159 -1.76623 D5 2.54824 -0.00042 0.00000 -0.00838 -0.00838 2.53986 D6 0.17529 -0.00113 0.00000 -0.00039 -0.00036 0.17492 D7 0.15332 -0.00029 0.00000 0.00382 0.00381 0.15714 D8 -2.88369 -0.00028 0.00000 -0.00746 -0.00764 -2.89133 D9 3.10652 -0.00005 0.00000 0.01656 0.01673 3.12325 D10 0.06951 -0.00004 0.00000 0.00527 0.00527 0.07479 D11 -1.14805 -0.00003 0.00000 -0.01877 -0.01886 -1.16691 D12 2.95459 -0.00002 0.00000 -0.02396 -0.02425 2.93034 D13 0.98722 0.00016 0.00000 -0.02198 -0.02243 0.96478 D14 3.02729 -0.00028 0.00000 -0.01575 -0.01551 3.01178 D15 0.84675 -0.00027 0.00000 -0.02094 -0.02090 0.82585 D16 -1.12063 -0.00010 0.00000 -0.01896 -0.01908 -1.13971 D17 2.44971 0.00097 0.00000 0.05348 0.05329 2.50300 D18 -1.42944 0.00216 0.00000 0.04897 0.04889 -1.38055 D19 0.24427 -0.00002 0.00000 0.00585 0.00560 0.24988 D20 2.22228 0.00001 0.00000 0.02958 0.02941 2.25169 D21 0.68308 -0.00003 0.00000 0.00321 0.00302 0.68610 D22 -1.67949 -0.00004 0.00000 -0.00536 -0.00539 -1.68488 D23 -1.60727 -0.00017 0.00000 0.00912 0.00895 -1.59832 D24 0.37074 -0.00014 0.00000 0.03285 0.03275 0.40349 D25 -1.16846 -0.00018 0.00000 0.00648 0.00637 -1.16209 D26 2.75215 -0.00019 0.00000 -0.00209 -0.00204 2.75011 D27 1.60142 -0.00018 0.00000 -0.06856 -0.06872 1.53270 D28 -2.70376 -0.00015 0.00000 -0.04483 -0.04491 -2.74867 D29 2.04023 -0.00019 0.00000 -0.07120 -0.07130 1.96893 D30 -0.32235 -0.00020 0.00000 -0.07976 -0.07971 -0.40205 D31 0.68189 -0.00008 0.00000 -0.01202 -0.01142 0.67047 D32 2.89304 -0.00020 0.00000 -0.00918 -0.00906 2.88398 D33 -1.46803 -0.00028 0.00000 -0.02734 -0.02872 -1.49675 D34 2.85130 0.00000 0.00000 -0.01068 -0.01021 2.84109 D35 -1.22073 -0.00012 0.00000 -0.00784 -0.00784 -1.22858 D36 0.70138 -0.00020 0.00000 -0.02601 -0.02751 0.67387 D37 -2.83909 -0.00111 0.00000 -0.13975 -0.14050 -2.97959 D38 -0.22257 0.00104 0.00000 0.03614 0.03635 -0.18622 D39 1.49522 -0.00112 0.00000 -0.13675 -0.13692 1.35830 D40 -2.17144 0.00103 0.00000 0.03914 0.03993 -2.13152 D41 0.23837 -0.00111 0.00000 -0.06572 -0.06623 0.17214 D42 2.85490 0.00104 0.00000 0.11018 0.11062 2.96551 D43 2.05566 0.00004 0.00000 -0.00664 -0.00568 2.04998 D44 -0.94611 0.00036 0.00000 0.03326 0.03275 -0.91336 D45 2.08783 0.00035 0.00000 0.04463 0.04433 2.13216 D46 -2.95904 -0.00027 0.00000 -0.00864 -0.00895 -2.96799 D47 0.07490 -0.00029 0.00000 0.00273 0.00263 0.07753 D48 0.39452 0.00002 0.00000 -0.05937 -0.05939 0.33513 D49 -2.85472 0.00000 0.00000 -0.04800 -0.04782 -2.90254 D50 -1.38677 0.00024 0.00000 0.04848 0.04835 -1.33842 D51 1.64718 0.00023 0.00000 0.05985 0.05992 1.70710 Item Value Threshold Converged? Maximum Force 0.004317 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.183327 0.001800 NO RMS Displacement 0.041994 0.001200 NO Predicted change in Energy=-1.970651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216313 1.485549 0.000207 2 6 0 -3.349291 0.184769 -0.502053 3 6 0 -1.024221 -0.646964 0.406671 4 6 0 -2.396907 -0.929599 0.541699 5 6 0 -0.906394 1.684092 -0.779264 6 6 0 -1.970907 2.154789 -0.079638 7 1 0 -4.008362 1.924420 0.595900 8 1 0 -2.758577 -1.900503 0.192110 9 1 0 0.073288 2.115692 -0.707569 10 1 0 -1.861679 3.054453 0.534979 11 7 0 -0.252439 -1.294798 -0.524463 12 1 0 0.743616 -1.190912 -0.522381 13 1 0 -0.609107 -2.091624 -1.017907 14 1 0 -2.931101 -0.099279 -1.479596 15 1 0 -0.990347 0.947799 -1.555981 16 1 0 -2.852795 -0.681886 1.507423 17 1 0 -0.529417 0.105921 1.033366 18 17 0 -4.983673 -0.523493 -0.321082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400706 0.000000 3 C 3.085141 2.631257 0.000000 4 C 2.607217 1.799519 1.407971 0.000000 5 C 2.445960 2.879680 2.618042 3.286023 0.000000 6 C 1.416083 2.441179 2.997086 3.175056 1.358021 7 H 1.083882 2.160153 3.943719 3.277979 3.401623 8 H 3.422237 2.275779 2.150672 1.093469 4.150117 9 H 3.423376 3.935067 3.174638 4.115377 1.072938 10 H 2.140671 3.394629 3.797142 4.019848 2.125487 11 N 4.097579 3.432217 1.371987 2.422563 3.060451 12 H 4.808074 4.317962 2.069846 3.326174 3.324781 13 H 4.542053 3.599539 2.070938 2.641761 3.794912 14 H 2.186971 1.100526 2.737545 2.249540 2.787528 15 H 2.768722 2.693992 2.529114 3.146950 1.073529 16 H 2.664886 2.244013 2.134609 1.096275 3.822991 17 H 3.192210 3.211763 1.097458 2.191245 2.432769 18 Cl 2.695003 1.790416 4.027671 2.756932 4.659138 6 7 8 9 10 6 C 0.000000 7 H 2.158853 0.000000 8 H 4.140008 4.044137 0.000000 9 H 2.138822 4.288996 4.995869 0.000000 10 H 1.095025 2.426712 5.047135 2.483807 0.000000 11 N 3.879517 5.072035 2.676020 3.430899 4.756895 12 H 4.331093 5.791126 3.644087 3.378944 5.092022 13 H 4.557068 5.503446 2.474043 4.273579 5.519284 14 H 2.821821 3.092496 2.463489 3.811623 3.892068 15 H 2.144274 3.833118 3.780910 1.793070 3.093433 16 H 3.367968 2.993165 1.795537 4.614607 3.985999 17 H 2.741264 3.949858 3.114900 2.726406 3.273707 18 Cl 4.038347 2.790047 2.666567 5.717301 4.825078 11 12 13 14 15 11 N 0.000000 12 H 1.001460 0.000000 13 H 1.002811 1.699025 0.000000 14 H 3.084927 3.951135 3.094229 0.000000 15 H 2.576388 2.940925 3.110138 2.206519 0.000000 16 H 3.356497 4.160935 3.660435 3.044314 3.938150 17 H 2.113188 2.392224 3.007204 3.482122 2.761510 18 Cl 4.798005 5.769559 4.699089 2.394821 4.431289 16 17 18 16 H 0.000000 17 H 2.498690 0.000000 18 Cl 2.812323 4.697988 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.505011 1.428887 0.229171 2 6 0 -0.768308 0.169150 -0.323745 3 6 0 1.437291 -0.941605 0.584586 4 6 0 0.039986 -1.078738 0.690013 5 6 0 1.826289 1.404358 -0.510530 6 6 0 0.806406 1.961877 0.191775 7 1 0 -1.255642 1.929061 0.830151 8 1 0 -0.417836 -1.991526 0.299002 9 1 0 2.845310 1.724536 -0.409143 10 1 0 1.000934 2.821625 0.841446 11 7 0 2.151222 -1.635057 -0.359752 12 1 0 3.152478 -1.639708 -0.340102 13 1 0 1.719654 -2.370244 -0.887843 14 1 0 -0.365884 -0.122951 -1.305524 15 1 0 1.677336 0.710041 -1.315640 16 1 0 -0.403612 -0.818228 1.658091 17 1 0 1.999084 -0.269839 1.246049 18 17 0 -2.472370 -0.364173 -0.192108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3135961 1.2032397 0.8695939 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1984474012 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.002668 0.003280 0.019248 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.903899726233E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0033 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 0.002202976 0.001935134 0.000787633 2 6 0.002996498 -0.002236234 0.001238924 3 6 0.002047012 0.004633940 -0.000302938 4 6 -0.004918433 0.000766280 -0.000350217 5 6 0.003269867 -0.002232479 -0.000245135 6 6 -0.005641956 -0.000130514 0.001732269 7 1 0.000054760 -0.000109569 -0.000144145 8 1 0.000411448 -0.001218879 0.000717132 9 1 -0.000184927 0.001414378 -0.000953455 10 1 -0.000247716 0.000236434 -0.000401743 11 7 0.002178822 -0.005762846 0.002601763 12 1 0.001863006 0.001549929 -0.001694025 13 1 -0.000671989 -0.000363397 -0.002749464 14 1 -0.001105132 0.000714710 -0.000704103 15 1 0.000412582 0.000129398 -0.000979514 16 1 0.000464004 -0.000834022 0.001465688 17 1 0.000058541 0.000207784 0.001518629 18 17 -0.003189362 0.001299952 -0.001537298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762846 RMS 0.002000122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005639418 RMS 0.001169267 Search for a saddle point. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05960 -0.00195 0.00251 0.00301 0.00769 Eigenvalues --- 0.00852 0.01263 0.01444 0.01573 0.01745 Eigenvalues --- 0.01875 0.02010 0.02067 0.02485 0.02802 Eigenvalues --- 0.03313 0.03859 0.04483 0.04802 0.05089 Eigenvalues --- 0.05276 0.05819 0.06459 0.06998 0.08771 Eigenvalues --- 0.09178 0.09747 0.10722 0.11192 0.12727 Eigenvalues --- 0.12951 0.16628 0.21828 0.22622 0.24570 Eigenvalues --- 0.25802 0.26248 0.27041 0.27304 0.27578 Eigenvalues --- 0.28000 0.28716 0.29074 0.39186 0.47085 Eigenvalues --- 0.60582 0.61587 0.67566 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 0.59718 0.33361 0.21503 0.20736 -0.19950 A37 D17 D26 R12 D22 1 0.18731 -0.18424 0.15446 0.14302 0.12993 RFO step: Lambda0=1.100733153D-04 Lambda=-4.73070026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.04333566 RMS(Int)= 0.00265641 Iteration 2 RMS(Cart)= 0.00239962 RMS(Int)= 0.00143531 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00143531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64695 0.00077 0.00000 0.00293 0.00324 2.65019 R2 2.67601 -0.00263 0.00000 -0.00032 0.00006 2.67607 R3 2.04824 -0.00016 0.00000 -0.00099 -0.00099 2.04725 R4 3.40060 0.00052 0.00000 -0.02599 -0.02593 3.37467 R5 2.07969 -0.00031 0.00000 -0.00041 -0.00022 2.07947 R6 3.38340 0.00224 0.00000 0.02411 0.02411 3.40751 R7 2.66068 0.00564 0.00000 0.01056 0.01020 2.67088 R8 4.94738 0.00007 0.00000 0.20384 0.20386 5.15124 R9 2.59268 0.00531 0.00000 -0.02376 -0.02376 2.56892 R10 2.07389 0.00098 0.00000 0.00616 0.00601 2.07990 R11 2.06636 0.00079 0.00000 0.00157 0.00143 2.06779 R12 4.25101 0.00010 0.00000 0.02605 0.02577 4.27679 R13 2.07166 0.00091 0.00000 0.00632 0.00632 2.07797 R14 2.56629 0.00399 0.00000 -0.00246 -0.00239 2.56390 R15 2.02756 0.00034 0.00000 -0.00107 -0.00107 2.02649 R16 2.02868 0.00059 0.00000 -0.00420 -0.00420 2.02448 R17 4.59727 0.00067 0.00000 0.07343 0.07341 4.67068 R18 2.06930 -0.00006 0.00000 0.00214 0.00214 2.07144 R19 4.65532 0.00075 0.00000 0.07719 0.07720 4.73252 R20 1.89249 0.00201 0.00000 -0.00187 -0.00187 1.89061 R21 1.89504 0.00188 0.00000 -0.00234 -0.00234 1.89270 A1 2.09689 0.00077 0.00000 0.01537 0.01555 2.11245 A2 2.09869 -0.00045 0.00000 -0.00519 -0.00542 2.09327 A3 2.07408 -0.00021 0.00000 -0.00574 -0.00604 2.06804 A4 1.89321 0.00001 0.00000 0.00392 0.00407 1.89728 A5 2.12013 0.00027 0.00000 -0.00227 -0.00321 2.11692 A6 2.00180 -0.00142 0.00000 -0.02655 -0.02733 1.97447 A7 1.75130 0.00261 0.00000 0.04617 0.04656 1.79786 A8 1.91193 -0.00053 0.00000 -0.02746 -0.02882 1.88311 A9 1.84009 -0.00049 0.00000 -0.00476 -0.00524 1.83486 A10 2.11616 0.00059 0.00000 0.00544 0.00548 2.12164 A11 2.12059 -0.00083 0.00000 -0.01138 -0.01208 2.10851 A12 1.65859 0.00041 0.00000 0.00954 0.00982 1.66841 A13 2.04639 0.00024 0.00000 0.00545 0.00480 2.05119 A14 1.91351 -0.00021 0.00000 -0.01012 -0.01045 1.90307 A15 1.76131 0.00022 0.00000 0.02476 0.02496 1.78627 A16 1.72231 0.00066 0.00000 0.02974 0.02989 1.75219 A17 2.06014 0.00034 0.00000 -0.00264 -0.00267 2.05747 A18 1.64211 0.00009 0.00000 -0.00621 -0.00652 1.63559 A19 2.03147 -0.00069 0.00000 -0.01561 -0.01575 2.01572 A20 1.92274 -0.00013 0.00000 -0.01328 -0.01390 1.90884 A21 2.22607 0.00058 0.00000 0.02390 0.02393 2.25000 A22 1.61077 -0.00001 0.00000 -0.03854 -0.03812 1.57265 A23 1.94872 0.00080 0.00000 0.07714 0.07657 2.02529 A24 1.28027 0.00024 0.00000 -0.05069 -0.04981 1.23047 A25 2.14348 -0.00004 0.00000 -0.00240 -0.00193 2.14155 A26 2.15216 0.00000 0.00000 0.00399 0.00205 2.15421 A27 1.53325 0.00000 0.00000 -0.03184 -0.03170 1.50154 A28 1.97757 -0.00011 0.00000 0.00108 0.00234 1.97991 A29 1.64053 0.00064 0.00000 0.08591 0.08584 1.72637 A30 1.67727 0.00041 0.00000 -0.06892 -0.06868 1.60859 A31 2.15872 0.00050 0.00000 0.01891 0.01872 2.17744 A32 2.03126 -0.00032 0.00000 -0.00805 -0.00806 2.02319 A33 2.08948 -0.00015 0.00000 -0.00883 -0.00890 2.08059 A34 2.10493 0.00039 0.00000 0.02405 0.01583 2.12076 A35 2.10490 0.00096 0.00000 0.02392 0.01570 2.12060 A36 2.02328 -0.00062 0.00000 0.02206 0.01380 2.03708 A37 1.17295 0.00032 0.00000 -0.02471 -0.02478 1.14817 D1 1.19739 -0.00002 0.00000 0.05235 0.05251 1.24990 D2 -0.77970 -0.00006 0.00000 0.01091 0.01126 -0.76844 D3 3.13855 0.00243 0.00000 0.09708 0.09703 -3.04761 D4 -1.76623 -0.00069 0.00000 0.02395 0.02383 -1.74239 D5 2.53986 -0.00073 0.00000 -0.01748 -0.01742 2.52244 D6 0.17492 0.00175 0.00000 0.06868 0.06835 0.24328 D7 0.15714 -0.00019 0.00000 -0.01033 -0.01072 0.14642 D8 -2.89133 -0.00062 0.00000 -0.03513 -0.03567 -2.92699 D9 3.12325 0.00045 0.00000 0.01768 0.01757 3.14082 D10 0.07479 0.00002 0.00000 -0.00711 -0.00737 0.06741 D11 -1.16691 0.00031 0.00000 -0.01652 -0.01633 -1.18324 D12 2.93034 -0.00012 0.00000 -0.02268 -0.02236 2.90798 D13 0.96478 -0.00021 0.00000 -0.02296 -0.02313 0.94165 D14 3.01178 0.00062 0.00000 -0.01099 -0.01070 3.00108 D15 0.82585 0.00019 0.00000 -0.01715 -0.01673 0.80912 D16 -1.13971 0.00010 0.00000 -0.01743 -0.01750 -1.15721 D17 2.50300 0.00006 0.00000 0.02390 0.02406 2.52706 D18 -1.38055 -0.00268 0.00000 -0.05874 -0.05800 -1.43856 D19 0.24988 -0.00004 0.00000 0.01083 0.01077 0.26065 D20 2.25169 0.00031 0.00000 0.03374 0.03366 2.28535 D21 0.68610 0.00004 0.00000 0.00519 0.00500 0.69110 D22 -1.68488 -0.00034 0.00000 -0.01080 -0.01070 -1.69557 D23 -1.59832 -0.00048 0.00000 -0.00029 -0.00038 -1.59870 D24 0.40349 -0.00013 0.00000 0.02262 0.02250 0.42600 D25 -1.16209 -0.00040 0.00000 -0.00592 -0.00615 -1.16824 D26 2.75011 -0.00078 0.00000 -0.02192 -0.02185 2.72826 D27 1.53270 -0.00008 0.00000 -0.05671 -0.05663 1.47608 D28 -2.74867 0.00027 0.00000 -0.03380 -0.03375 -2.78241 D29 1.96893 0.00000 0.00000 -0.06235 -0.06240 1.90653 D30 -0.40205 -0.00038 0.00000 -0.07834 -0.07810 -0.48015 D31 0.67047 -0.00084 0.00000 -0.01720 -0.01666 0.65380 D32 2.88398 -0.00062 0.00000 -0.01340 -0.01312 2.87087 D33 -1.49675 -0.00081 0.00000 -0.04213 -0.04357 -1.54032 D34 2.84109 -0.00019 0.00000 -0.00898 -0.00844 2.83266 D35 -1.22858 0.00003 0.00000 -0.00518 -0.00489 -1.23347 D36 0.67387 -0.00015 0.00000 -0.03391 -0.03534 0.63853 D37 -2.97959 -0.00111 0.00000 -0.16930 -0.16976 3.13384 D38 -0.18622 0.00122 0.00000 0.07048 0.07050 -0.11572 D39 1.35830 -0.00100 0.00000 -0.17188 -0.17204 1.18626 D40 -2.13152 0.00134 0.00000 0.06791 0.06822 -2.06329 D41 0.17214 -0.00149 0.00000 -0.11509 -0.11519 0.05696 D42 2.96551 0.00085 0.00000 0.12469 0.12507 3.09059 D43 2.04998 0.00023 0.00000 0.00453 0.00448 2.05446 D44 -0.91336 -0.00012 0.00000 0.02742 0.02688 -0.88648 D45 2.13216 0.00032 0.00000 0.05310 0.05269 2.18485 D46 -2.96799 -0.00110 0.00000 -0.03922 -0.03952 -3.00751 D47 0.07753 -0.00066 0.00000 -0.01354 -0.01371 0.06382 D48 0.33513 0.00016 0.00000 -0.06079 -0.06095 0.27418 D49 -2.90254 0.00060 0.00000 -0.03511 -0.03514 -2.93767 D50 -1.33842 -0.00033 0.00000 0.04250 0.04220 -1.29621 D51 1.70710 0.00011 0.00000 0.06818 0.06802 1.77512 Item Value Threshold Converged? Maximum Force 0.005639 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.215993 0.001800 NO RMS Displacement 0.043861 0.001200 NO Predicted change in Energy=-2.128123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189257 1.462238 0.014802 2 6 0 -3.323018 0.160774 -0.490262 3 6 0 -1.030403 -0.693301 0.430478 4 6 0 -2.412443 -0.958366 0.562093 5 6 0 -0.885686 1.737690 -0.794261 6 6 0 -1.962031 2.161704 -0.085403 7 1 0 -3.983673 1.895191 0.610721 8 1 0 -2.779233 -1.936460 0.236316 9 1 0 0.066089 2.229990 -0.752449 10 1 0 -1.882155 3.077238 0.512077 11 7 0 -0.264231 -1.347341 -0.482328 12 1 0 0.712661 -1.154434 -0.579329 13 1 0 -0.629283 -2.106427 -1.024240 14 1 0 -2.918293 -0.114185 -1.475908 15 1 0 -0.934126 0.966007 -1.535785 16 1 0 -2.850592 -0.711810 1.540046 17 1 0 -0.549165 0.098401 1.024633 18 17 0 -5.009784 -0.468482 -0.388777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402423 0.000000 3 C 3.078926 2.614057 0.000000 4 C 2.600440 1.785798 1.413371 0.000000 5 C 2.457009 2.918847 2.725921 3.382219 0.000000 6 C 1.416114 2.453553 3.047149 3.218224 1.356755 7 H 1.083358 2.157969 3.931232 3.257901 3.405334 8 H 3.430501 2.285172 2.154426 1.094227 4.259928 9 H 3.431530 3.979504 3.338749 4.246971 1.072374 10 H 2.136358 3.403900 3.866407 4.070603 2.119872 11 N 4.086153 3.410374 1.359412 2.420110 3.162424 12 H 4.735496 4.245516 2.066549 3.332800 3.311388 13 H 4.513141 3.561116 2.067372 2.648425 3.859517 14 H 2.186492 1.100411 2.744779 2.263178 2.832944 15 H 2.781399 2.729162 2.574638 3.207760 1.071307 16 H 2.677228 2.259810 2.131801 1.099617 3.912786 17 H 3.138454 3.161180 1.100637 2.191461 2.471617 18 Cl 2.684189 1.803175 4.069054 2.808972 4.694656 6 7 8 9 10 6 C 0.000000 7 H 2.154682 0.000000 8 H 4.191214 4.033907 0.000000 9 H 2.136091 4.286129 5.141286 0.000000 10 H 1.096159 2.413161 5.100781 2.472349 0.000000 11 N 3.918350 5.054010 2.681183 3.602690 4.814916 12 H 4.288905 5.724682 3.670172 3.449979 5.082448 13 H 4.568871 5.471561 2.498034 4.400220 5.549806 14 H 2.833305 3.086527 2.504344 3.863301 3.900109 15 H 2.142402 3.843255 3.868989 1.792122 3.090274 16 H 3.418876 2.990648 1.790131 4.734634 4.043696 17 H 2.735980 3.898156 3.120145 2.842575 3.303490 18 Cl 4.037167 2.763847 2.742456 5.760078 4.813079 11 12 13 14 15 11 N 0.000000 12 H 1.000470 0.000000 13 H 1.001571 1.704421 0.000000 14 H 3.090618 3.881984 3.067996 0.000000 15 H 2.628709 2.850085 3.129610 2.259938 0.000000 16 H 3.344123 4.169465 3.668070 3.075341 3.993576 17 H 2.107673 2.394680 3.010908 3.451183 2.730691 18 Cl 4.827155 5.766560 4.719690 2.383635 4.470389 16 17 18 16 H 0.000000 17 H 2.493724 0.000000 18 Cl 2.905456 4.713407 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.490905 1.389340 0.275370 2 6 0 -0.748840 0.132910 -0.291766 3 6 0 1.447833 -0.982834 0.581752 4 6 0 0.046275 -1.118766 0.703307 5 6 0 1.830605 1.479041 -0.524278 6 6 0 0.798580 1.970604 0.206526 7 1 0 -1.241171 1.867927 0.893206 8 1 0 -0.412721 -2.039812 0.331379 9 1 0 2.825494 1.874186 -0.460711 10 1 0 0.965247 2.844128 0.847417 11 7 0 2.149385 -1.663151 -0.363231 12 1 0 3.140621 -1.561361 -0.452848 13 1 0 1.713901 -2.356197 -0.940453 14 1 0 -0.370110 -0.132005 -1.290409 15 1 0 1.709539 0.752438 -1.302154 16 1 0 -0.368454 -0.878475 1.692962 17 1 0 2.001980 -0.271149 1.212487 18 17 0 -2.488901 -0.334082 -0.217278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2539953 1.1930321 0.8592246 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4479125768 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006653 -0.000509 0.000017 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.894479560093E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0033 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 0.002710027 0.001185201 0.000166416 2 6 -0.000248173 0.000033460 0.001102134 3 6 -0.003720807 0.008603928 0.000243107 4 6 -0.005795484 -0.000127697 -0.000086643 5 6 0.002205276 -0.003026991 0.000486076 6 6 -0.003992670 0.000530096 0.001209337 7 1 -0.000002396 0.000020901 0.000193943 8 1 -0.000592358 -0.000075000 -0.000117618 9 1 -0.000146733 0.001141759 -0.000814449 10 1 -0.000214880 0.000123263 -0.000125735 11 7 0.004000256 -0.006596517 0.000531574 12 1 0.002480136 0.001155731 -0.001636979 13 1 -0.000716548 -0.000990089 -0.003046651 14 1 0.000844720 -0.000168523 0.000439037 15 1 0.000396059 0.000099862 -0.001113583 16 1 -0.000619581 -0.000090474 -0.000645746 17 1 0.000270310 -0.000486414 0.001920290 18 17 0.003142845 -0.001332495 0.001295491 ------------------------------------------------------------------- Cartesian Forces: Max 0.008603928 RMS 0.002224601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009130538 RMS 0.001302390 Search for a saddle point. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05907 0.00008 0.00271 0.00306 0.00768 Eigenvalues --- 0.00856 0.01262 0.01439 0.01609 0.01695 Eigenvalues --- 0.01865 0.02008 0.02065 0.02483 0.02785 Eigenvalues --- 0.03305 0.03843 0.04440 0.04879 0.05121 Eigenvalues --- 0.05305 0.05907 0.06479 0.07208 0.08778 Eigenvalues --- 0.09121 0.09831 0.10718 0.11189 0.12642 Eigenvalues --- 0.12911 0.16622 0.21750 0.22349 0.24497 Eigenvalues --- 0.25796 0.26243 0.27059 0.27298 0.27582 Eigenvalues --- 0.28025 0.28716 0.29080 0.39146 0.47238 Eigenvalues --- 0.60531 0.61582 0.67434 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.59905 -0.30772 -0.21240 -0.20811 0.19503 A37 D17 D26 R12 D41 1 -0.19142 0.18649 -0.15591 -0.14110 -0.14008 RFO step: Lambda0=1.970442903D-04 Lambda=-2.52173762D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.04627566 RMS(Int)= 0.00231728 Iteration 2 RMS(Cart)= 0.00190374 RMS(Int)= 0.00135679 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00135679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 0.00053 0.00000 0.00016 0.00047 2.65066 R2 2.67607 -0.00224 0.00000 0.00456 0.00500 2.68107 R3 2.04725 0.00012 0.00000 -0.00099 -0.00099 2.04626 R4 3.37467 -0.00321 0.00000 -0.03644 -0.03634 3.33833 R5 2.07947 0.00062 0.00000 0.00365 0.00356 2.08303 R6 3.40751 -0.00240 0.00000 -0.00545 -0.00545 3.40206 R7 2.67088 0.00310 0.00000 0.00194 0.00154 2.67243 R8 5.15124 -0.00063 0.00000 0.18979 0.18940 5.34065 R9 2.56892 0.00913 0.00000 -0.00324 -0.00324 2.56568 R10 2.07990 0.00086 0.00000 0.00288 0.00259 2.08249 R11 2.06779 -0.00012 0.00000 0.00462 0.00465 2.07244 R12 4.27679 -0.00109 0.00000 -0.03994 -0.03992 4.23687 R13 2.07797 -0.00035 0.00000 0.00063 0.00063 2.07861 R14 2.56390 0.00272 0.00000 -0.00291 -0.00273 2.56116 R15 2.02649 0.00036 0.00000 0.00040 0.00040 2.02689 R16 2.02448 0.00068 0.00000 -0.00265 -0.00265 2.02183 R17 4.67068 0.00049 0.00000 0.10063 0.10091 4.77159 R18 2.07144 0.00002 0.00000 0.00193 0.00193 2.07337 R19 4.73252 -0.00017 0.00000 0.03553 0.03545 4.76797 R20 1.89061 0.00280 0.00000 0.00303 0.00303 1.89364 R21 1.89270 0.00266 0.00000 0.00227 0.00227 1.89496 A1 2.11245 0.00029 0.00000 0.00722 0.00733 2.11977 A2 2.09327 -0.00006 0.00000 -0.00086 -0.00101 2.09227 A3 2.06804 -0.00022 0.00000 -0.00343 -0.00360 2.06445 A4 1.89728 0.00044 0.00000 0.02978 0.03033 1.92761 A5 2.11692 -0.00076 0.00000 -0.01671 -0.01703 2.09989 A6 1.97447 0.00149 0.00000 0.02097 0.02139 1.99587 A7 1.79786 -0.00293 0.00000 -0.05300 -0.05321 1.74465 A8 1.88311 0.00036 0.00000 0.01453 0.01426 1.89738 A9 1.83486 -0.00006 0.00000 0.01188 0.01120 1.84605 A10 2.12164 0.00024 0.00000 0.00498 0.00511 2.12675 A11 2.10851 -0.00033 0.00000 -0.00574 -0.00592 2.10259 A12 1.66841 0.00025 0.00000 0.00397 0.00431 1.67272 A13 2.05119 0.00014 0.00000 -0.00029 -0.00040 2.05079 A14 1.90307 -0.00056 0.00000 -0.02655 -0.02699 1.87608 A15 1.78627 0.00061 0.00000 0.04171 0.04195 1.82822 A16 1.75219 -0.00042 0.00000 -0.01114 -0.01108 1.74111 A17 2.05747 -0.00023 0.00000 0.00187 0.00232 2.05978 A18 1.63559 -0.00073 0.00000 -0.02540 -0.02581 1.60978 A19 2.01572 0.00080 0.00000 0.00634 0.00599 2.02171 A20 1.90884 -0.00027 0.00000 -0.01071 -0.01071 1.89813 A21 2.25000 -0.00021 0.00000 -0.00437 -0.00427 2.24573 A22 1.57265 -0.00035 0.00000 -0.03478 -0.03442 1.53822 A23 2.02529 0.00094 0.00000 0.08596 0.08566 2.11095 A24 1.23047 0.00032 0.00000 -0.05669 -0.05565 1.17482 A25 2.14155 -0.00036 0.00000 -0.00467 -0.00449 2.13706 A26 2.15421 0.00041 0.00000 0.00643 0.00422 2.15843 A27 1.50154 -0.00052 0.00000 -0.03991 -0.03966 1.46188 A28 1.97991 -0.00014 0.00000 0.00008 0.00199 1.98191 A29 1.72637 0.00074 0.00000 0.10255 0.10224 1.82860 A30 1.60859 0.00052 0.00000 -0.07213 -0.07133 1.53726 A31 2.17744 -0.00004 0.00000 0.01505 0.01494 2.19238 A32 2.02319 -0.00013 0.00000 -0.00844 -0.00843 2.01477 A33 2.08059 0.00016 0.00000 -0.00566 -0.00567 2.07491 A34 2.12076 0.00022 0.00000 0.00615 -0.00151 2.11925 A35 2.12060 0.00078 0.00000 0.00765 -0.00001 2.12060 A36 2.03708 -0.00084 0.00000 0.00715 -0.00057 2.03651 A37 1.14817 -0.00088 0.00000 0.00220 0.00204 1.15020 D1 1.24990 0.00112 0.00000 0.06744 0.06745 1.31735 D2 -0.76844 0.00013 0.00000 0.06223 0.06241 -0.70603 D3 -3.04761 -0.00136 0.00000 0.03270 0.03307 -3.01454 D4 -1.74239 0.00106 0.00000 0.04467 0.04444 -1.69795 D5 2.52244 0.00008 0.00000 0.03946 0.03940 2.56184 D6 0.24328 -0.00142 0.00000 0.00994 0.01006 0.25334 D7 0.14642 -0.00042 0.00000 -0.03090 -0.03115 0.11527 D8 -2.92699 -0.00026 0.00000 -0.04718 -0.04751 -2.97450 D9 3.14082 -0.00035 0.00000 -0.00826 -0.00829 3.13253 D10 0.06741 -0.00019 0.00000 -0.02454 -0.02466 0.04275 D11 -1.18324 -0.00006 0.00000 0.01451 0.01443 -1.16881 D12 2.90798 0.00015 0.00000 0.00178 0.00175 2.90973 D13 0.94165 0.00039 0.00000 0.00457 0.00464 0.94629 D14 3.00108 -0.00045 0.00000 0.00439 0.00463 3.00571 D15 0.80912 -0.00023 0.00000 -0.00834 -0.00805 0.80106 D16 -1.15721 0.00001 0.00000 -0.00555 -0.00517 -1.16238 D17 2.52706 0.00094 0.00000 0.01833 0.01840 2.54546 D18 -1.43856 0.00288 0.00000 0.05027 0.05040 -1.38816 D19 0.26065 -0.00039 0.00000 -0.03296 -0.03285 0.22780 D20 2.28535 -0.00018 0.00000 0.00240 0.00260 2.28794 D21 0.69110 -0.00029 0.00000 -0.02643 -0.02621 0.66490 D22 -1.69557 0.00005 0.00000 -0.00530 -0.00502 -1.70059 D23 -1.59870 -0.00078 0.00000 -0.04884 -0.04893 -1.64763 D24 0.42600 -0.00056 0.00000 -0.01349 -0.01349 0.41251 D25 -1.16824 -0.00068 0.00000 -0.04232 -0.04229 -1.21054 D26 2.72826 -0.00034 0.00000 -0.02119 -0.02111 2.70716 D27 1.47608 0.00017 0.00000 -0.06789 -0.06812 1.40796 D28 -2.78241 0.00038 0.00000 -0.03254 -0.03267 -2.81509 D29 1.90653 0.00026 0.00000 -0.06136 -0.06148 1.84505 D30 -0.48015 0.00061 0.00000 -0.04024 -0.04029 -0.52044 D31 0.65380 0.00009 0.00000 0.01350 0.01401 0.66781 D32 2.87087 -0.00020 0.00000 0.01856 0.01918 2.89005 D33 -1.54032 -0.00043 0.00000 -0.02294 -0.02483 -1.56516 D34 2.83266 0.00043 0.00000 0.02411 0.02486 2.85751 D35 -1.23347 0.00015 0.00000 0.02918 0.03003 -1.20344 D36 0.63853 -0.00009 0.00000 -0.01232 -0.01398 0.62454 D37 3.13384 -0.00042 0.00000 -0.15626 -0.15619 2.97764 D38 -0.11572 0.00131 0.00000 0.08172 0.08125 -0.03447 D39 1.18626 -0.00061 0.00000 -0.17531 -0.17484 1.01142 D40 -2.06329 0.00113 0.00000 0.06267 0.06260 -2.00069 D41 0.05696 -0.00132 0.00000 -0.13761 -0.13734 -0.08038 D42 3.09059 0.00042 0.00000 0.10038 0.10010 -3.09250 D43 2.05446 0.00023 0.00000 0.01239 0.01261 2.06707 D44 -0.88648 0.00041 0.00000 0.04157 0.04141 -0.84507 D45 2.18485 0.00024 0.00000 0.05828 0.05823 2.24308 D46 -3.00751 -0.00036 0.00000 -0.03802 -0.03817 -3.04568 D47 0.06382 -0.00053 0.00000 -0.02131 -0.02136 0.04247 D48 0.27418 0.00044 0.00000 -0.05508 -0.05527 0.21891 D49 -2.93767 0.00027 0.00000 -0.03837 -0.03846 -2.97613 D50 -1.29621 0.00018 0.00000 0.05828 0.05794 -1.23828 D51 1.77512 0.00001 0.00000 0.07500 0.07475 1.84987 Item Value Threshold Converged? Maximum Force 0.009131 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.192751 0.001800 NO RMS Displacement 0.046413 0.001200 NO Predicted change in Energy=-1.312802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156033 1.460422 0.038194 2 6 0 -3.295712 0.160965 -0.471104 3 6 0 -1.063773 -0.731621 0.447701 4 6 0 -2.448143 -0.999086 0.556845 5 6 0 -0.865547 1.786436 -0.820056 6 6 0 -1.943485 2.183773 -0.101003 7 1 0 -3.940495 1.886921 0.650774 8 1 0 -2.810696 -1.980504 0.228066 9 1 0 0.057927 2.331990 -0.821716 10 1 0 -1.884115 3.118545 0.470382 11 7 0 -0.273552 -1.393683 -0.435800 12 1 0 0.671312 -1.107711 -0.607857 13 1 0 -0.638782 -2.118880 -1.024226 14 1 0 -2.869545 -0.100380 -1.453516 15 1 0 -0.883555 0.974195 -1.516216 16 1 0 -2.907694 -0.759118 1.526960 17 1 0 -0.605051 0.085410 1.027745 18 17 0 -4.967688 -0.499246 -0.372748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402670 0.000000 3 C 3.057826 2.573414 0.000000 4 C 2.611376 1.766570 1.414188 0.000000 5 C 2.467632 2.944423 2.826148 3.487061 0.000000 6 C 1.418762 2.461148 3.094268 3.289078 1.355310 7 H 1.082836 2.157146 3.895321 3.250380 3.410094 8 H 3.463420 2.304337 2.158631 1.096687 4.367150 9 H 3.439276 4.010383 3.500763 4.390545 1.072584 10 H 2.133995 3.409733 3.936655 4.156980 2.115946 11 N 4.084028 3.398768 1.357700 2.422787 3.257494 12 H 4.654166 4.167195 2.065469 3.331565 3.283755 13 H 4.502965 3.544420 2.066802 2.650945 3.917218 14 H 2.177930 1.102294 2.697017 2.242053 2.824421 15 H 2.795848 2.751745 2.607538 3.261802 1.069905 16 H 2.684111 2.233689 2.136726 1.099952 4.019787 17 H 3.062251 3.080895 1.102006 2.189718 2.525018 18 Cl 2.700234 1.800293 3.995958 2.731683 4.717201 6 7 8 9 10 6 C 0.000000 7 H 2.154377 0.000000 8 H 4.266327 4.051185 0.000000 9 H 2.132380 4.284121 5.284756 0.000000 10 H 1.097180 2.403775 5.188214 2.461648 0.000000 11 N 3.962191 5.038797 2.687411 3.760246 4.875990 12 H 4.234138 5.640986 3.685772 3.500502 5.055100 13 H 4.589925 5.454665 2.510895 4.509618 5.587067 14 H 2.811447 3.086152 2.523103 3.858198 3.877361 15 H 2.142278 3.856655 3.935307 1.792296 3.089648 16 H 3.498653 2.972524 1.785586 4.885297 4.147329 17 H 2.732875 3.809558 3.126077 2.984487 3.338647 18 Cl 4.051943 2.792224 2.684719 5.785695 4.827805 11 12 13 14 15 11 N 0.000000 12 H 1.002073 0.000000 13 H 1.002770 1.706508 0.000000 14 H 3.073688 3.777238 3.038904 0.000000 15 H 2.673247 2.752646 3.141510 2.258938 0.000000 16 H 3.345714 4.181894 3.674978 3.052642 4.045050 17 H 2.107029 2.393288 3.011746 3.364388 2.709103 18 Cl 4.779007 5.676603 4.667662 2.393607 4.489842 16 17 18 16 H 0.000000 17 H 2.502920 0.000000 18 Cl 2.814249 4.619070 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.419843 1.408470 0.304829 2 6 0 -0.723857 0.172129 -0.283831 3 6 0 1.360045 -1.061994 0.586083 4 6 0 -0.048678 -1.149922 0.673812 5 6 0 1.903389 1.479640 -0.523865 6 6 0 0.879068 1.971996 0.214523 7 1 0 -1.148196 1.897258 0.939749 8 1 0 -0.533727 -2.053015 0.284103 9 1 0 2.890726 1.897220 -0.488816 10 1 0 1.054649 2.854414 0.842466 11 7 0 2.066156 -1.768222 -0.333699 12 1 0 3.042413 -1.599991 -0.484600 13 1 0 1.615257 -2.401772 -0.966828 14 1 0 -0.324583 -0.083470 -1.278970 15 1 0 1.786413 0.720515 -1.268676 16 1 0 -0.483722 -0.910309 1.655248 17 1 0 1.915826 -0.349459 1.216812 18 17 0 -2.469347 -0.265632 -0.231994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1800364 1.2173281 0.8593135 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2488570911 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.003995 0.003696 0.017682 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.889912024606E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0033 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 0.001930865 -0.001012219 -0.000044519 2 6 0.000215260 -0.000115585 -0.000920484 3 6 -0.002995517 0.006892964 -0.000255993 4 6 0.000125716 -0.000827976 0.003418509 5 6 0.001151084 -0.002957718 0.001050267 6 6 -0.003930483 0.000655915 0.000547383 7 1 0.000012002 -0.000234902 0.000250405 8 1 0.000056253 0.001090369 -0.000751605 9 1 -0.000037160 0.000591144 -0.000669704 10 1 -0.000190222 -0.000067363 -0.000021382 11 7 0.002542983 -0.004010224 0.000435115 12 1 0.002538135 0.000376429 -0.000974827 13 1 -0.000393069 -0.001321952 -0.002442818 14 1 -0.001000667 0.000307131 -0.000590452 15 1 0.000334611 0.000251905 -0.001280900 16 1 0.000410100 -0.000766546 0.001100538 17 1 0.000472447 -0.000530096 0.002168356 18 17 -0.001242337 0.001678722 -0.001017889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006892964 RMS 0.001714014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086009 RMS 0.001044283 Search for a saddle point. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05917 0.00114 0.00284 0.00331 0.00779 Eigenvalues --- 0.00865 0.01280 0.01434 0.01612 0.01701 Eigenvalues --- 0.01923 0.02021 0.02061 0.02485 0.02778 Eigenvalues --- 0.03294 0.03821 0.04401 0.04883 0.05144 Eigenvalues --- 0.05315 0.05963 0.06510 0.07376 0.08873 Eigenvalues --- 0.09069 0.09969 0.10721 0.11196 0.12649 Eigenvalues --- 0.12905 0.16620 0.21762 0.22103 0.24369 Eigenvalues --- 0.25789 0.26240 0.27063 0.27288 0.27583 Eigenvalues --- 0.28032 0.28716 0.29092 0.39095 0.47270 Eigenvalues --- 0.60492 0.61601 0.67306 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.59945 -0.31532 -0.21430 -0.20823 0.19623 A37 D17 D26 R12 D41 1 -0.19199 0.18336 -0.15401 -0.13828 -0.13377 RFO step: Lambda0=9.654681366D-06 Lambda=-1.19749899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04076453 RMS(Int)= 0.00103722 Iteration 2 RMS(Cart)= 0.00119409 RMS(Int)= 0.00048382 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00048382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65066 -0.00168 0.00000 -0.00558 -0.00566 2.64500 R2 2.68107 -0.00213 0.00000 -0.00423 -0.00419 2.67689 R3 2.04626 0.00004 0.00000 0.00203 0.00203 2.04829 R4 3.33833 0.00142 0.00000 0.03051 0.03052 3.36885 R5 2.08303 -0.00056 0.00000 -0.00116 -0.00114 2.08190 R6 3.40206 0.00048 0.00000 0.00257 0.00257 3.40464 R7 2.67243 0.00178 0.00000 0.00050 0.00042 2.67285 R8 5.34065 -0.00107 0.00000 0.03920 0.03911 5.37976 R9 2.56568 0.00709 0.00000 0.01091 0.01091 2.57659 R10 2.08249 0.00067 0.00000 -0.00123 -0.00117 2.08131 R11 2.07244 -0.00025 0.00000 -0.00754 -0.00749 2.06495 R12 4.23687 0.00114 0.00000 0.08140 0.08125 4.31812 R13 2.07861 0.00063 0.00000 0.00173 0.00173 2.08034 R14 2.56116 0.00223 0.00000 0.00576 0.00588 2.56704 R15 2.02689 0.00027 0.00000 0.00158 0.00158 2.02847 R16 2.02183 0.00064 0.00000 0.00095 0.00095 2.02278 R17 4.77159 0.00057 0.00000 0.10328 0.10340 4.87499 R18 2.07337 -0.00008 0.00000 0.00002 0.00002 2.07339 R19 4.76797 -0.00029 0.00000 -0.00460 -0.00455 4.76342 R20 1.89364 0.00267 0.00000 0.00575 0.00575 1.89939 R21 1.89496 0.00253 0.00000 0.00491 0.00491 1.89987 A1 2.11977 0.00082 0.00000 0.00555 0.00453 2.12430 A2 2.09227 -0.00053 0.00000 -0.00198 -0.00158 2.09069 A3 2.06445 -0.00024 0.00000 -0.00121 -0.00080 2.06364 A4 1.92761 -0.00065 0.00000 -0.03465 -0.03478 1.89283 A5 2.09989 0.00061 0.00000 0.00455 0.00450 2.10439 A6 1.99587 -0.00133 0.00000 -0.00872 -0.00826 1.98760 A7 1.74465 0.00212 0.00000 0.02851 0.02841 1.77306 A8 1.89738 -0.00039 0.00000 -0.01463 -0.01518 1.88220 A9 1.84605 -0.00056 0.00000 -0.00295 -0.00334 1.84271 A10 2.12675 0.00061 0.00000 0.00881 0.00883 2.13558 A11 2.10259 -0.00060 0.00000 -0.00848 -0.00894 2.09365 A12 1.67272 0.00049 0.00000 0.00810 0.00838 1.68110 A13 2.05079 0.00007 0.00000 0.00307 0.00256 2.05335 A14 1.87608 0.00025 0.00000 0.00361 0.00341 1.87949 A15 1.82822 -0.00081 0.00000 -0.03835 -0.03840 1.78982 A16 1.74111 0.00065 0.00000 0.02417 0.02445 1.76556 A17 2.05978 0.00041 0.00000 0.01256 0.01283 2.07262 A18 1.60978 0.00053 0.00000 0.02114 0.02068 1.63046 A19 2.02171 -0.00054 0.00000 -0.00926 -0.00965 2.01206 A20 1.89813 0.00005 0.00000 0.00533 0.00551 1.90364 A21 2.24573 0.00034 0.00000 0.00921 0.00932 2.25505 A22 1.53822 0.00006 0.00000 -0.01298 -0.01313 1.52509 A23 2.11095 0.00027 0.00000 0.05601 0.05593 2.16688 A24 1.17482 0.00052 0.00000 -0.02039 -0.01989 1.15493 A25 2.13706 0.00000 0.00000 -0.00473 -0.00476 2.13230 A26 2.15843 0.00020 0.00000 0.00883 0.00822 2.16664 A27 1.46188 0.00008 0.00000 -0.02663 -0.02652 1.43536 A28 1.98191 -0.00029 0.00000 -0.00586 -0.00533 1.97657 A29 1.82860 0.00007 0.00000 0.06750 0.06756 1.89616 A30 1.53726 0.00071 0.00000 -0.02000 -0.01979 1.51747 A31 2.19238 -0.00019 0.00000 0.00106 0.00030 2.19268 A32 2.01477 -0.00007 0.00000 0.00113 0.00149 2.01625 A33 2.07491 0.00026 0.00000 -0.00171 -0.00136 2.07356 A34 2.11925 0.00028 0.00000 -0.00599 -0.00839 2.11086 A35 2.12060 0.00060 0.00000 -0.00421 -0.00661 2.11398 A36 2.03651 -0.00092 0.00000 -0.00386 -0.00634 2.03016 A37 1.15020 0.00006 0.00000 -0.01572 -0.01608 1.13412 D1 1.31735 0.00006 0.00000 0.06552 0.06535 1.38270 D2 -0.70603 -0.00002 0.00000 0.04472 0.04477 -0.66126 D3 -3.01454 0.00151 0.00000 0.07381 0.07392 -2.94062 D4 -1.69795 -0.00040 0.00000 0.04345 0.04332 -1.65464 D5 2.56184 -0.00049 0.00000 0.02266 0.02274 2.58458 D6 0.25334 0.00105 0.00000 0.05175 0.05189 0.30523 D7 0.11527 -0.00058 0.00000 -0.07723 -0.07716 0.03811 D8 -2.97450 -0.00065 0.00000 -0.08816 -0.08812 -3.06262 D9 3.13253 -0.00014 0.00000 -0.05557 -0.05552 3.07701 D10 0.04275 -0.00022 0.00000 -0.06650 -0.06648 -0.02373 D11 -1.16881 -0.00015 0.00000 0.01623 0.01669 -1.15211 D12 2.90973 -0.00030 0.00000 0.02171 0.02168 2.93141 D13 0.94629 -0.00035 0.00000 0.01869 0.01902 0.96531 D14 3.00571 0.00051 0.00000 0.02568 0.02624 3.03195 D15 0.80106 0.00036 0.00000 0.03116 0.03123 0.83229 D16 -1.16238 0.00031 0.00000 0.02814 0.02857 -1.13381 D17 2.54546 -0.00036 0.00000 -0.01462 -0.01490 2.53056 D18 -1.38816 -0.00225 0.00000 -0.04039 -0.04028 -1.42844 D19 0.22780 0.00020 0.00000 -0.02932 -0.02904 0.19877 D20 2.28794 -0.00041 0.00000 -0.06840 -0.06825 2.21970 D21 0.66490 0.00003 0.00000 -0.03466 -0.03468 0.63022 D22 -1.70059 -0.00048 0.00000 -0.05644 -0.05613 -1.75672 D23 -1.64763 -0.00032 0.00000 -0.04180 -0.04166 -1.68929 D24 0.41251 -0.00092 0.00000 -0.08088 -0.08086 0.33165 D25 -1.21054 -0.00049 0.00000 -0.04714 -0.04729 -1.25783 D26 2.70716 -0.00100 0.00000 -0.06892 -0.06875 2.63841 D27 1.40796 0.00077 0.00000 0.00614 0.00612 1.41407 D28 -2.81509 0.00016 0.00000 -0.03294 -0.03309 -2.84818 D29 1.84505 0.00060 0.00000 0.00080 0.00048 1.84553 D30 -0.52044 0.00009 0.00000 -0.02099 -0.02097 -0.54142 D31 0.66781 -0.00057 0.00000 0.03305 0.03276 0.70057 D32 2.89005 -0.00042 0.00000 0.04104 0.04126 2.93131 D33 -1.56516 -0.00058 0.00000 0.00824 0.00777 -1.55738 D34 2.85751 0.00011 0.00000 0.04508 0.04482 2.90233 D35 -1.20344 0.00026 0.00000 0.05307 0.05333 -1.15011 D36 0.62454 0.00010 0.00000 0.02027 0.01984 0.64438 D37 2.97764 0.00026 0.00000 -0.07251 -0.07233 2.90531 D38 -0.03447 0.00076 0.00000 0.06046 0.06030 0.02582 D39 1.01142 0.00037 0.00000 -0.07793 -0.07762 0.93380 D40 -2.00069 0.00087 0.00000 0.05504 0.05501 -1.94569 D41 -0.08038 -0.00076 0.00000 -0.11853 -0.11850 -0.19888 D42 -3.09250 -0.00026 0.00000 0.01444 0.01412 -3.07837 D43 2.06707 -0.00022 0.00000 0.00897 0.00915 2.07622 D44 -0.84507 -0.00025 0.00000 0.02258 0.02247 -0.82259 D45 2.24308 -0.00018 0.00000 0.03394 0.03384 2.27692 D46 -3.04568 -0.00064 0.00000 -0.03598 -0.03594 -3.08162 D47 0.04247 -0.00057 0.00000 -0.02463 -0.02457 0.01790 D48 0.21891 0.00037 0.00000 -0.01700 -0.01710 0.20180 D49 -2.97613 0.00044 0.00000 -0.00564 -0.00574 -2.98187 D50 -1.23828 -0.00051 0.00000 0.02715 0.02734 -1.21094 D51 1.84987 -0.00044 0.00000 0.03851 0.03870 1.88857 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.162606 0.001800 NO RMS Displacement 0.040636 0.001200 NO Predicted change in Energy=-6.885314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135438 1.443110 0.073128 2 6 0 -3.305300 0.168503 -0.479699 3 6 0 -1.068673 -0.736728 0.463079 4 6 0 -2.453448 -1.011280 0.550134 5 6 0 -0.869680 1.783562 -0.845765 6 6 0 -1.939762 2.180508 -0.109108 7 1 0 -3.891104 1.847264 0.736821 8 1 0 -2.824495 -1.967313 0.172814 9 1 0 0.031792 2.363507 -0.902738 10 1 0 -1.885103 3.133655 0.431586 11 7 0 -0.242698 -1.412283 -0.385715 12 1 0 0.683931 -1.075938 -0.581897 13 1 0 -0.598843 -2.122516 -1.001748 14 1 0 -2.907666 -0.065963 -1.480018 15 1 0 -0.877672 0.948191 -1.514993 16 1 0 -2.912173 -0.808940 1.530205 17 1 0 -0.629050 0.071321 1.068750 18 17 0 -4.999240 -0.440232 -0.402413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399676 0.000000 3 C 3.029071 2.590516 0.000000 4 C 2.591655 1.782721 1.414411 0.000000 5 C 2.468588 2.945278 2.846846 3.502570 0.000000 6 C 1.416547 2.459715 3.097816 3.299392 1.358420 7 H 1.083910 2.154374 3.836413 3.205149 3.411399 8 H 3.426018 2.284437 2.163678 1.092723 4.350616 9 H 3.439591 4.016613 3.562013 4.435813 1.073421 10 H 2.133019 3.411675 3.955681 4.185398 2.117891 11 N 4.090446 3.447788 1.363474 2.433933 3.289100 12 H 4.621930 4.180076 2.068492 3.335989 3.264977 13 H 4.505925 3.584161 2.070475 2.661342 3.918562 14 H 2.177485 1.101692 2.758160 2.285050 2.824253 15 H 2.804385 2.751931 2.605418 3.253820 1.070408 16 H 2.691588 2.269285 2.131305 1.100867 4.066702 17 H 3.025730 3.093452 1.101384 2.183899 2.579736 18 Cl 2.692002 1.801656 4.035634 2.777498 4.711166 6 7 8 9 10 6 C 0.000000 7 H 2.152762 0.000000 8 H 4.250488 4.000844 0.000000 9 H 2.133158 4.282963 5.298224 0.000000 10 H 1.097190 2.402501 5.193197 2.459275 0.000000 11 N 3.983050 5.019522 2.699201 3.820896 4.902145 12 H 4.208532 5.587045 3.697727 3.515395 5.034656 13 H 4.594659 5.442496 2.521351 4.531214 5.597878 14 H 2.804080 3.089007 2.520694 3.856940 3.864895 15 H 2.150152 3.867786 3.890883 1.790279 3.095212 16 H 3.545381 2.939929 1.786624 4.964932 4.219702 17 H 2.748452 3.728961 3.127092 3.094768 3.370688 18 Cl 4.039147 2.785401 2.718892 5.781224 4.813114 11 12 13 14 15 11 N 0.000000 12 H 1.005115 0.000000 13 H 1.005369 1.707954 0.000000 14 H 3.179957 3.837478 3.128709 0.000000 15 H 2.692638 2.721465 3.125765 2.269495 0.000000 16 H 3.340788 4.179021 3.672568 3.100560 4.062010 17 H 2.113247 2.400991 3.016751 3.421571 2.739788 18 Cl 4.854879 5.721430 4.748976 2.382434 4.489195 16 17 18 16 H 0.000000 17 H 2.490069 0.000000 18 Cl 2.868241 4.639457 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.440767 1.358291 0.360775 2 6 0 -0.736562 0.150838 -0.282387 3 6 0 1.396759 -1.039866 0.578972 4 6 0 -0.008677 -1.180228 0.653852 5 6 0 1.849080 1.536716 -0.544043 6 6 0 0.823007 1.983793 0.225764 7 1 0 -1.153172 1.786416 1.056511 8 1 0 -0.473013 -2.064261 0.210091 9 1 0 2.804174 2.026240 -0.563879 10 1 0 0.972009 2.884661 0.834091 11 7 0 2.152225 -1.730817 -0.321539 12 1 0 3.108170 -1.475369 -0.498094 13 1 0 1.727689 -2.355000 -0.985565 14 1 0 -0.362890 -0.048531 -1.299414 15 1 0 1.758497 0.757438 -1.272256 16 1 0 -0.446318 -1.005152 1.648702 17 1 0 1.914164 -0.326209 1.239300 18 17 0 -2.483054 -0.289516 -0.239783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1755418 1.1993817 0.8518281 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7881966581 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.005503 -0.000943 -0.011811 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.887590131623E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0033 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 -0.000840469 0.001061812 -0.001079485 2 6 -0.001138365 0.001929925 0.001388685 3 6 -0.003608452 0.002956105 -0.001516541 4 6 0.000723027 -0.001423618 -0.000123663 5 6 -0.002253532 -0.000587942 0.001618183 6 6 0.002007623 0.000248960 -0.001886535 7 1 0.000009240 -0.000017506 -0.000061219 8 1 0.000455942 -0.001065906 -0.000254328 9 1 0.000067636 -0.000087796 0.000159382 10 1 0.000219427 -0.000475487 0.000450353 11 7 -0.000149755 -0.000912902 0.001221109 12 1 0.001430061 -0.000292448 -0.000241571 13 1 -0.000029206 -0.000293776 -0.001560063 14 1 0.001313839 -0.001367479 0.001517814 15 1 -0.000119395 0.000430012 -0.000370240 16 1 -0.000896970 0.000593406 -0.001404539 17 1 0.000866450 -0.000195667 0.001014599 18 17 0.001942899 -0.000499693 0.001128058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608452 RMS 0.001199783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201662 RMS 0.000660877 Search for a saddle point. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05922 -0.00059 0.00281 0.00442 0.00804 Eigenvalues --- 0.00854 0.01244 0.01436 0.01573 0.01725 Eigenvalues --- 0.01970 0.02004 0.02205 0.02619 0.02772 Eigenvalues --- 0.03292 0.03819 0.04391 0.04922 0.05203 Eigenvalues --- 0.05307 0.05987 0.06506 0.07659 0.08965 Eigenvalues --- 0.09069 0.10057 0.10722 0.11177 0.12691 Eigenvalues --- 0.12916 0.16623 0.21723 0.22222 0.24503 Eigenvalues --- 0.25786 0.26248 0.27063 0.27306 0.27584 Eigenvalues --- 0.28046 0.28716 0.29103 0.39075 0.47290 Eigenvalues --- 0.60504 0.61592 0.67328 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.59750 -0.31908 -0.21664 -0.20975 0.19805 A37 D17 D26 R12 D41 1 -0.19051 0.18546 -0.15002 -0.14430 -0.12808 RFO step: Lambda0=4.126073784D-06 Lambda=-1.36836687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.09391661 RMS(Int)= 0.00459632 Iteration 2 RMS(Cart)= 0.00547951 RMS(Int)= 0.00172910 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00172909 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64500 0.00006 0.00000 -0.00003 -0.00016 2.64484 R2 2.67689 0.00007 0.00000 0.00250 0.00290 2.67979 R3 2.04829 -0.00005 0.00000 -0.00132 -0.00132 2.04697 R4 3.36885 -0.00022 0.00000 -0.01521 -0.01590 3.35295 R5 2.08190 0.00069 0.00000 -0.00204 -0.00078 2.08112 R6 3.40464 -0.00161 0.00000 -0.00826 -0.00826 3.39638 R7 2.67285 -0.00157 0.00000 -0.00330 -0.00377 2.66908 R8 5.37976 -0.00025 0.00000 0.03797 0.03634 5.41610 R9 2.57659 0.00186 0.00000 -0.00029 -0.00029 2.57630 R10 2.08131 0.00072 0.00000 -0.00355 -0.00199 2.07932 R11 2.06495 0.00045 0.00000 0.00949 0.00963 2.07457 R12 4.31812 -0.00166 0.00000 -0.09536 -0.09733 4.22079 R13 2.08034 -0.00077 0.00000 -0.00516 -0.00516 2.07518 R14 2.56704 -0.00220 0.00000 -0.00495 -0.00438 2.56266 R15 2.02847 0.00000 0.00000 0.00162 0.00162 2.03009 R16 2.02278 -0.00010 0.00000 -0.00170 -0.00170 2.02108 R17 4.87499 0.00022 0.00000 0.17049 0.17156 5.04656 R18 2.07339 -0.00018 0.00000 -0.00010 -0.00010 2.07329 R19 4.76342 -0.00013 0.00000 -0.08942 -0.08794 4.67548 R20 1.89939 0.00127 0.00000 0.00200 0.00200 1.90139 R21 1.89987 0.00117 0.00000 0.00169 0.00169 1.90156 A1 2.12430 -0.00082 0.00000 -0.00865 -0.00963 2.11467 A2 2.09069 0.00035 0.00000 0.00374 0.00416 2.09485 A3 2.06364 0.00042 0.00000 0.00416 0.00449 2.06813 A4 1.89283 0.00148 0.00000 0.06577 0.06350 1.95633 A5 2.10439 -0.00025 0.00000 -0.01070 -0.00809 2.09630 A6 1.98760 0.00040 0.00000 0.00036 0.00103 1.98863 A7 1.77306 -0.00160 0.00000 -0.02426 -0.02346 1.74960 A8 1.88220 0.00075 0.00000 0.01307 0.01142 1.89362 A9 1.84271 0.00025 0.00000 0.01520 0.01007 1.85278 A10 2.13558 -0.00023 0.00000 0.00696 0.00696 2.14255 A11 2.09365 0.00041 0.00000 0.00321 0.00244 2.09609 A12 1.68110 0.00009 0.00000 -0.01053 -0.00754 1.67356 A13 2.05335 -0.00016 0.00000 -0.00749 -0.00966 2.04369 A14 1.87949 -0.00063 0.00000 -0.00287 -0.00914 1.87035 A15 1.78982 0.00107 0.00000 0.06372 0.06484 1.85466 A16 1.76556 -0.00087 0.00000 -0.05367 -0.05006 1.71550 A17 2.07262 -0.00049 0.00000 -0.01894 -0.01731 2.05530 A18 1.63046 -0.00088 0.00000 0.04465 0.04273 1.67318 A19 2.01206 0.00096 0.00000 0.01587 0.01590 2.02796 A20 1.90364 -0.00013 0.00000 -0.00408 -0.00391 1.89972 A21 2.25505 -0.00037 0.00000 -0.04159 -0.04286 2.21219 A22 1.52509 0.00067 0.00000 -0.00350 -0.00568 1.51941 A23 2.16688 -0.00018 0.00000 0.04533 0.04600 2.21289 A24 1.15493 -0.00005 0.00000 -0.02844 -0.02699 1.12794 A25 2.13230 -0.00040 0.00000 -0.00263 -0.00243 2.12987 A26 2.16664 0.00037 0.00000 0.00823 0.00752 2.17417 A27 1.43536 0.00063 0.00000 -0.05022 -0.05019 1.38517 A28 1.97657 -0.00001 0.00000 -0.00662 -0.00606 1.97051 A29 1.89616 -0.00034 0.00000 0.08207 0.08350 1.97966 A30 1.51747 0.00008 0.00000 -0.01492 -0.01618 1.50129 A31 2.19268 0.00000 0.00000 -0.00172 -0.00209 2.19059 A32 2.01625 -0.00005 0.00000 0.00102 0.00113 2.01739 A33 2.07356 0.00004 0.00000 0.00094 0.00114 2.07469 A34 2.11086 0.00040 0.00000 -0.01006 -0.01497 2.09589 A35 2.11398 0.00036 0.00000 -0.01076 -0.01567 2.09831 A36 2.03016 -0.00076 0.00000 -0.02062 -0.02603 2.00414 A37 1.13412 0.00090 0.00000 0.08330 0.08252 1.21664 D1 1.38270 -0.00033 0.00000 0.02682 0.02383 1.40653 D2 -0.66126 0.00022 0.00000 0.04746 0.04615 -0.61512 D3 -2.94062 -0.00117 0.00000 0.03787 0.03561 -2.90501 D4 -1.65464 0.00021 0.00000 0.03514 0.03410 -1.62053 D5 2.58458 0.00076 0.00000 0.05578 0.05642 2.64100 D6 0.30523 -0.00062 0.00000 0.04619 0.04588 0.35111 D7 0.03811 0.00059 0.00000 -0.06407 -0.06310 -0.02499 D8 -3.06262 0.00086 0.00000 -0.07090 -0.06879 -3.13141 D9 3.07701 0.00006 0.00000 -0.07227 -0.07322 3.00379 D10 -0.02373 0.00032 0.00000 -0.07911 -0.07891 -0.10264 D11 -1.15211 0.00014 0.00000 0.14904 0.14913 -1.00299 D12 2.93141 0.00044 0.00000 0.13713 0.13711 3.06852 D13 0.96531 0.00053 0.00000 0.13932 0.13984 1.10516 D14 3.03195 -0.00014 0.00000 0.13248 0.13250 -3.11873 D15 0.83229 0.00016 0.00000 0.12057 0.12048 0.95277 D16 -1.13381 0.00025 0.00000 0.12276 0.12322 -1.01059 D17 2.53056 0.00056 0.00000 -0.00492 -0.00821 2.52236 D18 -1.42844 0.00176 0.00000 -0.00047 -0.00202 -1.43046 D19 0.19877 -0.00053 0.00000 -0.17065 -0.16917 0.02960 D20 2.21970 0.00008 0.00000 -0.10187 -0.10284 2.11685 D21 0.63022 -0.00012 0.00000 -0.12052 -0.12147 0.50875 D22 -1.75672 0.00043 0.00000 -0.11138 -0.11033 -1.86705 D23 -1.68929 -0.00072 0.00000 -0.17214 -0.17068 -1.85997 D24 0.33165 -0.00011 0.00000 -0.10335 -0.10436 0.22728 D25 -1.25783 -0.00031 0.00000 -0.12200 -0.12298 -1.38082 D26 2.63841 0.00024 0.00000 -0.11286 -0.11184 2.52657 D27 1.41407 -0.00010 0.00000 -0.08731 -0.08671 1.32737 D28 -2.84818 0.00050 0.00000 -0.01852 -0.02039 -2.86856 D29 1.84553 0.00030 0.00000 -0.03717 -0.03901 1.80652 D30 -0.54142 0.00086 0.00000 -0.02803 -0.02787 -0.56928 D31 0.70057 0.00025 0.00000 0.12848 0.12914 0.82970 D32 2.93131 0.00019 0.00000 0.14343 0.14396 3.07527 D33 -1.55738 0.00020 0.00000 0.10472 0.10446 -1.45293 D34 2.90233 0.00012 0.00000 0.13679 0.13694 3.03928 D35 -1.15011 0.00006 0.00000 0.15173 0.15177 -0.99834 D36 0.64438 0.00007 0.00000 0.11302 0.11227 0.75665 D37 2.90531 0.00061 0.00000 -0.04693 -0.04812 2.85719 D38 0.02582 0.00073 0.00000 0.14524 0.14274 0.16857 D39 0.93380 0.00033 0.00000 -0.06084 -0.05783 0.87597 D40 -1.94569 0.00045 0.00000 0.13133 0.13304 -1.81265 D41 -0.19888 0.00000 0.00000 -0.13011 -0.12997 -0.32886 D42 -3.07837 0.00012 0.00000 0.06205 0.06089 -3.01748 D43 2.07622 0.00064 0.00000 0.14146 0.14067 2.21689 D44 -0.82259 0.00025 0.00000 0.03172 0.03274 -0.78985 D45 2.27692 -0.00003 0.00000 0.03876 0.03860 2.31552 D46 -3.08162 0.00014 0.00000 -0.02179 -0.02024 -3.10186 D47 0.01790 -0.00014 0.00000 -0.01475 -0.01438 0.00351 D48 0.20180 0.00056 0.00000 -0.01182 -0.01107 0.19073 D49 -2.98187 0.00028 0.00000 -0.00478 -0.00520 -2.98708 D50 -1.21094 0.00010 0.00000 0.04418 0.04780 -1.16315 D51 1.88857 -0.00017 0.00000 0.05121 0.05366 1.94223 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.323622 0.001800 NO RMS Displacement 0.093445 0.001200 NO Predicted change in Energy=-1.035787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105521 1.471006 0.125266 2 6 0 -3.324324 0.205285 -0.430546 3 6 0 -1.108785 -0.741955 0.472910 4 6 0 -2.481991 -1.072406 0.467308 5 6 0 -0.884726 1.759107 -0.908716 6 6 0 -1.915838 2.194602 -0.143104 7 1 0 -3.799322 1.869704 0.855350 8 1 0 -2.777621 -2.021555 0.001560 9 1 0 0.008154 2.340448 -1.046145 10 1 0 -1.835115 3.172534 0.347660 11 7 0 -0.187847 -1.403049 -0.284364 12 1 0 0.718565 -0.996766 -0.444783 13 1 0 -0.486276 -2.060447 -0.985313 14 1 0 -2.961574 -0.022816 -1.445042 15 1 0 -0.916868 0.891656 -1.533494 16 1 0 -3.009703 -0.967497 1.424608 17 1 0 -0.734674 0.050568 1.138250 18 17 0 -5.021161 -0.369994 -0.288981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399589 0.000000 3 C 3.000834 2.573346 0.000000 4 C 2.640970 1.774306 1.412418 0.000000 5 C 2.466587 2.931664 2.866078 3.530179 0.000000 6 C 1.418083 2.454351 3.107116 3.371420 1.356101 7 H 1.083210 2.156256 3.769086 3.246836 3.408670 8 H 3.510100 2.333328 2.155124 1.097817 4.324935 9 H 3.438474 4.005408 3.613348 4.487642 1.074280 10 H 2.135084 3.409972 3.983273 4.295611 2.116482 11 N 4.115921 3.527832 1.363318 2.436685 3.297679 12 H 4.586773 4.217830 2.060655 3.328842 3.221896 13 H 4.534863 3.673667 2.062124 2.658799 3.841044 14 H 2.172117 1.101281 2.761979 2.233545 2.788583 15 H 2.806659 2.735589 2.594451 3.210975 1.069510 16 H 2.764736 2.217206 2.137776 1.098139 4.170647 17 H 2.943585 3.031723 1.100331 2.182739 2.670522 18 Cl 2.688970 1.797287 4.003188 2.740938 4.693319 6 7 8 9 10 6 C 0.000000 7 H 2.156382 0.000000 8 H 4.305761 4.112752 0.000000 9 H 2.130375 4.281840 5.280653 0.000000 10 H 1.097140 2.411063 5.290242 2.456155 0.000000 11 N 3.993620 5.005259 2.677915 3.825244 4.903968 12 H 4.149207 5.506206 3.670522 3.464580 4.953010 13 H 4.567100 5.459890 2.495134 4.428999 5.565992 14 H 2.775887 3.094391 2.474158 3.816204 3.833138 15 H 2.151463 3.869328 3.782274 1.786665 3.095855 16 H 3.695015 2.999544 1.786047 5.114155 4.436139 17 H 2.762951 3.575102 3.124002 3.250680 3.403332 18 Cl 4.030070 2.796182 2.800989 5.763141 4.806839 11 12 13 14 15 11 N 0.000000 12 H 1.006172 0.000000 13 H 1.006261 1.695651 0.000000 14 H 3.308441 3.936054 3.238887 0.000000 15 H 2.712466 2.725082 3.033286 2.241630 0.000000 16 H 3.327636 4.170787 3.656493 3.021528 4.072687 17 H 2.106146 2.390566 3.004597 3.411431 2.806927 18 Cl 4.942484 5.775948 4.889549 2.387238 4.470548 16 17 18 16 H 0.000000 17 H 2.508827 0.000000 18 Cl 2.709126 4.537381 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.451875 1.343611 0.407696 2 6 0 -0.747232 0.158675 -0.276073 3 6 0 1.371976 -1.034132 0.565520 4 6 0 -0.020841 -1.260195 0.503238 5 6 0 1.808437 1.567932 -0.553930 6 6 0 0.792822 2.000450 0.233766 7 1 0 -1.132919 1.718242 1.162132 8 1 0 -0.372305 -2.134219 -0.060462 9 1 0 2.743787 2.092549 -0.616970 10 1 0 0.931448 2.916417 0.821561 11 7 0 2.261355 -1.683223 -0.238422 12 1 0 3.198209 -1.331050 -0.341680 13 1 0 1.933760 -2.244256 -1.006852 14 1 0 -0.377114 0.005889 -1.301982 15 1 0 1.729443 0.771272 -1.263116 16 1 0 -0.562883 -1.211834 1.457052 17 1 0 1.785594 -0.341068 1.313391 18 17 0 -2.483896 -0.301025 -0.222084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1864724 1.1953656 0.8431721 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6737022662 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.008304 0.003301 -0.008502 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.893394369511E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0033 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 0.001545100 -0.002957607 0.001360709 2 6 -0.001881750 0.000283772 -0.003668785 3 6 -0.002188649 0.000583120 0.004450413 4 6 0.002563614 -0.000555507 0.002339980 5 6 -0.000411865 0.000238987 -0.000097652 6 6 0.000370862 0.000594902 -0.000862648 7 1 -0.000445267 0.000451277 -0.000961218 8 1 -0.001440380 0.003177332 -0.000988058 9 1 0.000227321 -0.000360036 0.000584311 10 1 0.000307745 -0.000638755 0.000867663 11 7 0.000023519 0.000208955 -0.003718473 12 1 0.002634580 -0.000015469 0.000450307 13 1 0.000032161 -0.002035411 -0.001258976 14 1 -0.000263373 0.000370178 -0.001344344 15 1 -0.000410791 0.000009015 -0.000329220 16 1 0.000736395 -0.000597538 0.002499849 17 1 0.000101420 0.001762663 0.000839290 18 17 -0.001500644 -0.000519879 -0.000163149 ------------------------------------------------------------------- Cartesian Forces: Max 0.004450413 RMS 0.001537416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005225146 RMS 0.000943658 Search for a saddle point. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05911 0.00086 0.00283 0.00500 0.00818 Eigenvalues --- 0.00851 0.01246 0.01430 0.01526 0.01725 Eigenvalues --- 0.01964 0.01998 0.02278 0.02752 0.02819 Eigenvalues --- 0.03289 0.03818 0.04373 0.04919 0.05233 Eigenvalues --- 0.05295 0.05975 0.06543 0.07853 0.08985 Eigenvalues --- 0.09151 0.10091 0.10716 0.11184 0.12744 Eigenvalues --- 0.12988 0.16629 0.21858 0.22436 0.24474 Eigenvalues --- 0.25782 0.26247 0.27076 0.27305 0.27589 Eigenvalues --- 0.28067 0.28716 0.29116 0.38967 0.47373 Eigenvalues --- 0.60453 0.61494 0.67223 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 A37 1 -0.59956 -0.32515 -0.21749 -0.21036 -0.19880 D28 D17 D26 R12 D22 1 0.19490 0.17549 -0.14620 -0.13812 -0.12665 RFO step: Lambda0=3.729865125D-05 Lambda=-1.66910819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03440280 RMS(Int)= 0.00107676 Iteration 2 RMS(Cart)= 0.00106387 RMS(Int)= 0.00068605 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00068605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64484 -0.00084 0.00000 0.00012 0.00009 2.64493 R2 2.67979 0.00080 0.00000 -0.00144 -0.00141 2.67838 R3 2.04697 -0.00020 0.00000 0.00034 0.00034 2.04731 R4 3.35295 0.00108 0.00000 0.00045 0.00069 3.35364 R5 2.08112 -0.00057 0.00000 0.00056 0.00067 2.08179 R6 3.39638 0.00157 0.00000 0.00318 0.00318 3.39956 R7 2.66908 0.00003 0.00000 -0.00007 -0.00008 2.66900 R8 5.41610 -0.00030 0.00000 -0.08143 -0.08154 5.33456 R9 2.57630 0.00523 0.00000 0.00886 0.00886 2.58516 R10 2.07932 0.00123 0.00000 0.00090 0.00083 2.08016 R11 2.07457 -0.00105 0.00000 -0.00698 -0.00695 2.06762 R12 4.22079 0.00236 0.00000 0.04046 0.04022 4.26100 R13 2.07518 0.00177 0.00000 0.00458 0.00458 2.07976 R14 2.56266 -0.00070 0.00000 0.00307 0.00314 2.56580 R15 2.03009 -0.00008 0.00000 -0.00143 -0.00143 2.02866 R16 2.02108 0.00020 0.00000 0.00208 0.00208 2.02316 R17 5.04656 -0.00027 0.00000 -0.07010 -0.07000 4.97656 R18 2.07329 -0.00016 0.00000 -0.00124 -0.00124 2.07205 R19 4.67548 -0.00110 0.00000 -0.03191 -0.03189 4.64359 R20 1.90139 0.00230 0.00000 0.00237 0.00237 1.90376 R21 1.90156 0.00220 0.00000 0.00233 0.00233 1.90389 A1 2.11467 0.00123 0.00000 0.00184 0.00171 2.11638 A2 2.09485 -0.00055 0.00000 -0.00138 -0.00130 2.09355 A3 2.06813 -0.00062 0.00000 -0.00008 -0.00003 2.06810 A4 1.95633 -0.00212 0.00000 -0.03653 -0.03644 1.91989 A5 2.09630 0.00024 0.00000 0.00536 0.00559 2.10189 A6 1.98863 0.00045 0.00000 0.00333 0.00327 1.99190 A7 1.74960 0.00073 0.00000 0.00738 0.00736 1.75696 A8 1.89362 -0.00031 0.00000 -0.00237 -0.00255 1.89107 A9 1.85278 0.00000 0.00000 -0.00807 -0.00858 1.84420 A10 2.14255 -0.00009 0.00000 -0.00434 -0.00456 2.13798 A11 2.09609 -0.00049 0.00000 -0.00008 -0.00003 2.09607 A12 1.67356 -0.00015 0.00000 -0.01189 -0.01159 1.66197 A13 2.04369 0.00059 0.00000 0.00536 0.00527 2.04896 A14 1.87035 0.00068 0.00000 0.02104 0.02056 1.89090 A15 1.85466 -0.00219 0.00000 -0.05424 -0.05401 1.80065 A16 1.71550 0.00132 0.00000 0.03475 0.03517 1.75067 A17 2.05530 0.00106 0.00000 0.00908 0.00916 2.06446 A18 1.67318 0.00079 0.00000 0.00601 0.00584 1.67903 A19 2.02796 -0.00118 0.00000 -0.01488 -0.01533 2.01262 A20 1.89972 0.00022 0.00000 0.00444 0.00488 1.90460 A21 2.21219 0.00083 0.00000 0.03077 0.03090 2.24309 A22 1.51941 -0.00053 0.00000 0.00490 0.00466 1.52407 A23 2.21289 -0.00045 0.00000 -0.04972 -0.04959 2.16330 A24 1.12794 0.00043 0.00000 0.03458 0.03507 1.16302 A25 2.12987 0.00056 0.00000 0.00829 0.00787 2.13774 A26 2.17417 -0.00056 0.00000 -0.00737 -0.00789 2.16627 A27 1.38517 -0.00067 0.00000 0.01223 0.01215 1.39732 A28 1.97051 0.00004 0.00000 -0.00070 0.00027 1.97078 A29 1.97966 -0.00051 0.00000 -0.06133 -0.06129 1.91837 A30 1.50129 0.00077 0.00000 0.04057 0.04105 1.54234 A31 2.19059 -0.00025 0.00000 -0.00627 -0.00631 2.18427 A32 2.01739 -0.00003 0.00000 0.00187 0.00186 2.01925 A33 2.07469 0.00028 0.00000 0.00401 0.00399 2.07868 A34 2.09589 0.00032 0.00000 0.01708 0.01331 2.10919 A35 2.09831 0.00080 0.00000 0.01814 0.01437 2.11269 A36 2.00414 -0.00058 0.00000 0.02669 0.02277 2.02691 A37 1.21664 -0.00098 0.00000 -0.02800 -0.02829 1.18835 D1 1.40653 0.00003 0.00000 -0.02681 -0.02711 1.37942 D2 -0.61512 0.00015 0.00000 -0.03333 -0.03346 -0.64858 D3 -2.90501 -0.00015 0.00000 -0.03931 -0.03939 -2.94440 D4 -1.62053 -0.00053 0.00000 -0.03085 -0.03106 -1.65159 D5 2.64100 -0.00041 0.00000 -0.03737 -0.03741 2.60359 D6 0.35111 -0.00071 0.00000 -0.04334 -0.04334 0.30778 D7 -0.02499 -0.00042 0.00000 0.03276 0.03265 0.00766 D8 -3.13141 -0.00025 0.00000 0.04571 0.04573 -3.08569 D9 3.00379 0.00013 0.00000 0.03665 0.03645 3.04024 D10 -0.10264 0.00030 0.00000 0.04960 0.04953 -0.05311 D11 -1.00299 0.00001 0.00000 -0.03884 -0.03904 -1.04202 D12 3.06852 -0.00035 0.00000 -0.02958 -0.02954 3.03898 D13 1.10516 -0.00047 0.00000 -0.03233 -0.03171 1.07345 D14 -3.11873 0.00002 0.00000 -0.03035 -0.03068 3.13377 D15 0.95277 -0.00034 0.00000 -0.02109 -0.02119 0.93158 D16 -1.01059 -0.00046 0.00000 -0.02384 -0.02335 -1.03394 D17 2.52236 -0.00130 0.00000 -0.00536 -0.00534 2.51701 D18 -1.43046 -0.00071 0.00000 0.00254 0.00253 -1.42794 D19 0.02960 0.00100 0.00000 0.04740 0.04769 0.07729 D20 2.11685 -0.00063 0.00000 -0.00105 -0.00094 2.11592 D21 0.50875 0.00049 0.00000 0.03420 0.03419 0.54294 D22 -1.86705 -0.00045 0.00000 -0.00074 -0.00042 -1.86747 D23 -1.85997 0.00123 0.00000 0.07130 0.07146 -1.78851 D24 0.22728 -0.00039 0.00000 0.02285 0.02283 0.25012 D25 -1.38082 0.00073 0.00000 0.05811 0.05796 -1.32286 D26 2.52657 -0.00021 0.00000 0.02317 0.02335 2.54991 D27 1.32737 0.00092 0.00000 0.04602 0.04610 1.37347 D28 -2.86856 -0.00071 0.00000 -0.00243 -0.00252 -2.87109 D29 1.80652 0.00042 0.00000 0.03282 0.03260 1.83912 D30 -0.56928 -0.00053 0.00000 -0.00211 -0.00201 -0.57129 D31 0.82970 -0.00027 0.00000 -0.02397 -0.02376 0.80594 D32 3.07527 -0.00023 0.00000 -0.03470 -0.03407 3.04120 D33 -1.45293 0.00026 0.00000 0.00470 0.00410 -1.44882 D34 3.03928 -0.00043 0.00000 -0.03671 -0.03649 3.00279 D35 -0.99834 -0.00039 0.00000 -0.04744 -0.04679 -1.04513 D36 0.75665 0.00010 0.00000 -0.00804 -0.00862 0.74803 D37 2.85719 0.00064 0.00000 0.08700 0.08717 2.94436 D38 0.16857 -0.00056 0.00000 -0.07583 -0.07626 0.09230 D39 0.87597 0.00078 0.00000 0.10769 0.10811 0.98408 D40 -1.81265 -0.00042 0.00000 -0.05514 -0.05533 -1.86798 D41 -0.32886 0.00092 0.00000 0.11144 0.11176 -0.21710 D42 -3.01748 -0.00028 0.00000 -0.05138 -0.05168 -3.06916 D43 2.21689 -0.00129 0.00000 -0.04524 -0.04546 2.17143 D44 -0.78985 -0.00053 0.00000 -0.03478 -0.03462 -0.82447 D45 2.31552 -0.00070 0.00000 -0.04817 -0.04816 2.26736 D46 -3.10186 0.00019 0.00000 0.02089 0.02121 -3.08065 D47 0.00351 0.00001 0.00000 0.00750 0.00768 0.01119 D48 0.19073 -0.00012 0.00000 0.01905 0.01898 0.20972 D49 -2.98708 -0.00030 0.00000 0.00566 0.00544 -2.98164 D50 -1.16315 -0.00079 0.00000 -0.04384 -0.04371 -1.20685 D51 1.94223 -0.00097 0.00000 -0.05723 -0.05725 1.88498 Item Value Threshold Converged? Maximum Force 0.005225 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.096207 0.001800 NO RMS Displacement 0.034497 0.001200 NO Predicted change in Energy=-9.260620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123322 1.462546 0.104468 2 6 0 -3.333327 0.196516 -0.454139 3 6 0 -1.091425 -0.720021 0.470811 4 6 0 -2.468404 -1.033764 0.488081 5 6 0 -0.888091 1.743827 -0.891921 6 6 0 -1.922741 2.179070 -0.127997 7 1 0 -3.839263 1.868402 0.809057 8 1 0 -2.792041 -1.972623 0.028793 9 1 0 0.025411 2.298164 -0.995234 10 1 0 -1.831553 3.137128 0.397440 11 7 0 -0.197535 -1.378536 -0.328417 12 1 0 0.740117 -1.030892 -0.450339 13 1 0 -0.506560 -2.065607 -0.997355 14 1 0 -2.970868 -0.032713 -1.468873 15 1 0 -0.939508 0.899003 -1.547537 16 1 0 -2.964857 -0.919648 1.463656 17 1 0 -0.696499 0.067846 1.130355 18 17 0 -5.024157 -0.400272 -0.308423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399635 0.000000 3 C 3.004399 2.592623 0.000000 4 C 2.609146 1.774671 1.412375 0.000000 5 C 2.463365 2.926603 2.822929 3.480920 0.000000 6 C 1.417336 2.454922 3.074798 3.316564 1.357761 7 H 1.083391 2.155654 3.790113 3.225655 3.408557 8 H 3.451936 2.287220 2.157889 1.094140 4.276066 9 H 3.438332 3.998854 3.536390 4.418267 1.073522 10 H 2.135117 3.409944 3.928202 4.220206 2.119872 11 N 4.101142 3.511379 1.368008 2.437701 3.247084 12 H 4.631545 4.254349 2.073573 3.342940 3.247326 13 H 4.528722 3.660996 2.075615 2.668343 3.829944 14 H 2.175878 1.101638 2.786946 2.254826 2.797665 15 H 2.795666 2.723853 2.591919 3.196381 1.070609 16 H 2.747245 2.249340 2.129633 1.100561 4.117742 17 H 2.981124 3.078967 1.100772 2.183050 2.633480 18 Cl 2.693278 1.798971 4.021918 2.750928 4.695176 6 7 8 9 10 6 C 0.000000 7 H 2.155839 0.000000 8 H 4.244622 4.056964 0.000000 9 H 2.135786 4.286709 5.217882 0.000000 10 H 1.096483 2.410393 5.212293 2.468140 0.000000 11 N 3.958922 5.009854 2.685517 3.743324 4.856759 12 H 4.183129 5.564415 3.686810 3.448236 4.970373 13 H 4.558358 5.463192 2.507000 4.396078 5.547027 14 H 2.790789 3.091491 2.457281 3.825574 3.850851 15 H 2.149514 3.860292 3.763367 1.787109 3.096430 16 H 3.636127 2.994380 1.788142 5.034100 4.344955 17 H 2.746704 3.636235 3.125420 3.164428 3.353506 18 Cl 4.037864 2.792780 2.751062 5.766404 4.817070 11 12 13 14 15 11 N 0.000000 12 H 1.007428 0.000000 13 H 1.007493 1.709990 0.000000 14 H 3.286831 3.975573 3.229210 0.000000 15 H 2.687743 2.783789 3.046154 2.236226 0.000000 16 H 3.328690 4.171640 3.662379 3.063726 4.059164 17 H 2.114001 2.402017 3.019081 3.455264 2.814423 18 Cl 4.924803 5.800403 4.863810 2.386994 4.461825 16 17 18 16 H 0.000000 17 H 2.496334 0.000000 18 Cl 2.765996 4.584522 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.454394 1.349214 0.383314 2 6 0 -0.754507 0.159349 -0.289836 3 6 0 1.387687 -1.016341 0.576451 4 6 0 -0.010142 -1.216540 0.548203 5 6 0 1.815456 1.533972 -0.555735 6 6 0 0.804298 1.982824 0.231416 7 1 0 -1.149131 1.748069 1.112691 8 1 0 -0.399135 -2.081159 0.002071 9 1 0 2.772457 2.018613 -0.597227 10 1 0 0.961880 2.879658 0.842262 11 7 0 2.241303 -1.672159 -0.267758 12 1 0 3.206108 -1.393019 -0.346134 13 1 0 1.891267 -2.269389 -0.999764 14 1 0 -0.391704 -0.007641 -1.316526 15 1 0 1.709189 0.757863 -1.285506 16 1 0 -0.514967 -1.149362 1.523843 17 1 0 1.831623 -0.325253 1.309267 18 17 0 -2.490417 -0.307537 -0.219621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2214999 1.1891519 0.8478421 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8891104223 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004063 -0.001537 0.001355 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.884905391623E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0033 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 0.000492641 0.001189256 0.000081953 2 6 -0.000011723 -0.000523418 0.000392112 3 6 0.003105675 -0.000335564 -0.002408442 4 6 -0.000580131 -0.000955725 0.000341966 5 6 -0.000747408 -0.000614525 0.000735737 6 6 0.000110176 -0.000438472 -0.000844595 7 1 -0.000128371 0.000215753 -0.000510232 8 1 -0.000086114 -0.000488719 -0.000113518 9 1 -0.000148064 0.000100432 0.000556431 10 1 0.000289820 -0.000405599 0.000428279 11 7 -0.002427221 0.000779360 0.002482232 12 1 -0.000050137 -0.000065668 -0.000406986 13 1 0.000323626 0.000478208 -0.000548113 14 1 0.000272829 -0.000235560 -0.000079576 15 1 -0.000206251 0.000304381 -0.000458504 16 1 -0.000345079 0.000523159 -0.000086541 17 1 0.000596328 0.000491111 0.000430494 18 17 -0.000460596 -0.000018410 0.000007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105675 RMS 0.000840100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873236 RMS 0.000395126 Search for a saddle point. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05931 0.00087 0.00281 0.00362 0.00757 Eigenvalues --- 0.00891 0.01221 0.01463 0.01596 0.01731 Eigenvalues --- 0.01977 0.02009 0.02315 0.02767 0.02939 Eigenvalues --- 0.03317 0.03849 0.04406 0.04931 0.05260 Eigenvalues --- 0.05314 0.05993 0.06545 0.07940 0.09002 Eigenvalues --- 0.09142 0.10110 0.10736 0.11190 0.12700 Eigenvalues --- 0.12941 0.16626 0.21828 0.22497 0.24583 Eigenvalues --- 0.25786 0.26255 0.27078 0.27320 0.27590 Eigenvalues --- 0.28068 0.28716 0.29114 0.39074 0.47542 Eigenvalues --- 0.60499 0.61557 0.67296 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.59749 -0.32732 -0.21966 -0.21251 0.19562 A37 D17 D26 R12 D22 1 -0.19486 0.17950 -0.14470 -0.14050 -0.12484 RFO step: Lambda0=8.189688080D-07 Lambda=-7.60693281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07180571 RMS(Int)= 0.00240842 Iteration 2 RMS(Cart)= 0.00304084 RMS(Int)= 0.00078020 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00078019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 0.00076 0.00000 0.00007 -0.00001 2.64492 R2 2.67838 -0.00052 0.00000 -0.00373 -0.00337 2.67501 R3 2.04731 -0.00017 0.00000 -0.00053 -0.00053 2.04678 R4 3.35364 0.00025 0.00000 0.04476 0.04422 3.39786 R5 2.08179 0.00025 0.00000 -0.00201 -0.00166 2.08014 R6 3.39956 0.00044 0.00000 -0.00072 -0.00072 3.39885 R7 2.66900 0.00127 0.00000 0.00587 0.00544 2.67444 R8 5.33456 -0.00028 0.00000 -0.07179 -0.07250 5.26206 R9 2.58516 -0.00287 0.00000 -0.02393 -0.02393 2.56123 R10 2.08016 0.00058 0.00000 0.00433 0.00478 2.08494 R11 2.06762 0.00043 0.00000 0.00193 0.00223 2.06986 R12 4.26100 -0.00018 0.00000 -0.01568 -0.01622 4.24479 R13 2.07976 0.00013 0.00000 -0.00463 -0.00463 2.07513 R14 2.56580 -0.00099 0.00000 -0.00492 -0.00447 2.56133 R15 2.02866 -0.00013 0.00000 -0.00022 -0.00022 2.02844 R16 2.02316 0.00005 0.00000 0.00029 0.00029 2.02345 R17 4.97656 -0.00025 0.00000 -0.14409 -0.14352 4.83304 R18 2.07205 -0.00013 0.00000 0.00041 0.00041 2.07246 R19 4.64359 0.00006 0.00000 0.02544 0.02588 4.66947 R20 1.90376 -0.00002 0.00000 -0.01053 -0.01053 1.89324 R21 1.90389 -0.00006 0.00000 -0.00954 -0.00954 1.89434 A1 2.11638 -0.00007 0.00000 0.00085 -0.00120 2.11519 A2 2.09355 0.00005 0.00000 -0.00045 0.00048 2.09403 A3 2.06810 0.00002 0.00000 -0.00175 -0.00079 2.06731 A4 1.91989 0.00027 0.00000 0.00528 0.00446 1.92435 A5 2.10189 -0.00006 0.00000 0.01164 0.01206 2.11395 A6 1.99190 -0.00008 0.00000 -0.00525 -0.00459 1.98731 A7 1.75696 0.00018 0.00000 0.01289 0.01284 1.76980 A8 1.89107 0.00006 0.00000 0.00587 0.00522 1.89629 A9 1.84420 -0.00002 0.00000 0.00755 0.00542 1.84962 A10 2.13798 -0.00016 0.00000 -0.01109 -0.01060 2.12738 A11 2.09607 0.00022 0.00000 0.00997 0.00958 2.10564 A12 1.66197 0.00009 0.00000 0.00423 0.00542 1.66739 A13 2.04896 -0.00006 0.00000 0.00166 0.00113 2.05009 A14 1.89090 -0.00035 0.00000 -0.00330 -0.00544 1.88547 A15 1.80065 0.00010 0.00000 -0.00466 -0.00478 1.79587 A16 1.75067 -0.00012 0.00000 -0.02513 -0.02378 1.72689 A17 2.06446 0.00017 0.00000 -0.00295 -0.00139 2.06307 A18 1.67903 -0.00034 0.00000 -0.03814 -0.03908 1.63995 A19 2.01262 0.00013 0.00000 0.02008 0.01955 2.03217 A20 1.90460 -0.00002 0.00000 0.00819 0.00751 1.91211 A21 2.24309 0.00000 0.00000 -0.01332 -0.01357 2.22952 A22 1.52407 0.00026 0.00000 0.02373 0.02284 1.54691 A23 2.16330 -0.00020 0.00000 -0.07116 -0.07123 2.09207 A24 1.16302 0.00022 0.00000 0.04863 0.04962 1.21264 A25 2.13774 -0.00020 0.00000 -0.00747 -0.00736 2.13038 A26 2.16627 0.00002 0.00000 0.00394 0.00209 2.16836 A27 1.39732 0.00032 0.00000 0.05399 0.05430 1.45162 A28 1.97078 0.00013 0.00000 0.00293 0.00464 1.97542 A29 1.91837 -0.00041 0.00000 -0.10461 -0.10448 1.81389 A30 1.54234 0.00034 0.00000 0.04738 0.04713 1.58947 A31 2.18427 0.00027 0.00000 0.00387 0.00251 2.18678 A32 2.01925 -0.00009 0.00000 -0.00233 -0.00179 2.01746 A33 2.07868 -0.00017 0.00000 -0.00245 -0.00184 2.07684 A34 2.10919 0.00009 0.00000 0.00994 0.00886 2.11805 A35 2.11269 0.00029 0.00000 0.00797 0.00688 2.11957 A36 2.02691 -0.00047 0.00000 0.00307 0.00197 2.02888 A37 1.18835 0.00028 0.00000 0.00530 0.00486 1.19322 D1 1.37942 -0.00024 0.00000 -0.08628 -0.08673 1.29269 D2 -0.64858 0.00005 0.00000 -0.05371 -0.05397 -0.70255 D3 -2.94440 0.00011 0.00000 -0.07000 -0.07065 -3.01505 D4 -1.65159 -0.00028 0.00000 -0.07174 -0.07163 -1.72322 D5 2.60359 0.00002 0.00000 -0.03916 -0.03887 2.56472 D6 0.30778 0.00008 0.00000 -0.05545 -0.05555 0.25223 D7 0.00766 0.00036 0.00000 0.10376 0.10429 0.11195 D8 -3.08569 0.00036 0.00000 0.12598 0.12672 -2.95897 D9 3.04024 0.00039 0.00000 0.08950 0.08950 3.12974 D10 -0.05311 0.00040 0.00000 0.11172 0.11192 0.05882 D11 -1.04202 0.00021 0.00000 -0.07353 -0.07238 -1.11440 D12 3.03898 0.00013 0.00000 -0.06558 -0.06516 2.97382 D13 1.07345 0.00016 0.00000 -0.06468 -0.06417 1.00929 D14 3.13377 0.00008 0.00000 -0.07670 -0.07605 3.05772 D15 0.93158 0.00001 0.00000 -0.06875 -0.06883 0.86276 D16 -1.03394 0.00003 0.00000 -0.06785 -0.06783 -1.10177 D17 2.51701 0.00006 0.00000 0.00328 0.00137 2.51838 D18 -1.42794 -0.00005 0.00000 0.01379 0.01288 -1.41506 D19 0.07729 0.00008 0.00000 0.09654 0.09709 0.17438 D20 2.11592 0.00005 0.00000 0.08602 0.08584 2.20176 D21 0.54294 0.00019 0.00000 0.08357 0.08315 0.62609 D22 -1.86747 0.00037 0.00000 0.11873 0.11946 -1.74801 D23 -1.78851 0.00006 0.00000 0.09084 0.09130 -1.69721 D24 0.25012 0.00003 0.00000 0.08033 0.08006 0.33018 D25 -1.32286 0.00017 0.00000 0.07788 0.07736 -1.24549 D26 2.54991 0.00036 0.00000 0.11303 0.11367 2.66359 D27 1.37347 0.00009 0.00000 0.05808 0.05804 1.43150 D28 -2.87109 0.00006 0.00000 0.04756 0.04679 -2.82430 D29 1.83912 0.00020 0.00000 0.04511 0.04410 1.88322 D30 -0.57129 0.00038 0.00000 0.08026 0.08041 -0.49088 D31 0.80594 -0.00009 0.00000 -0.08715 -0.08742 0.71852 D32 3.04120 -0.00023 0.00000 -0.11068 -0.11014 2.93106 D33 -1.44882 0.00013 0.00000 -0.05755 -0.05934 -1.50817 D34 3.00279 -0.00024 0.00000 -0.09506 -0.09496 2.90783 D35 -1.04513 -0.00038 0.00000 -0.11859 -0.11768 -1.16281 D36 0.74803 -0.00002 0.00000 -0.06546 -0.06688 0.68114 D37 2.94436 -0.00013 0.00000 0.06221 0.06160 3.00597 D38 0.09230 0.00034 0.00000 -0.02459 -0.02531 0.06699 D39 0.98408 -0.00010 0.00000 0.05378 0.05484 1.03892 D40 -1.86798 0.00036 0.00000 -0.03302 -0.03207 -1.90005 D41 -0.21710 -0.00015 0.00000 0.09424 0.09396 -0.12314 D42 -3.06916 0.00032 0.00000 0.00744 0.00704 -3.06211 D43 2.17143 0.00002 0.00000 -0.06383 -0.06287 2.10856 D44 -0.82447 -0.00022 0.00000 -0.04671 -0.04657 -0.87104 D45 2.26736 -0.00022 0.00000 -0.06961 -0.06969 2.19768 D46 -3.08065 -0.00008 0.00000 0.02860 0.02887 -3.05178 D47 0.01119 -0.00008 0.00000 0.00570 0.00575 0.01694 D48 0.20972 0.00026 0.00000 0.03366 0.03398 0.24370 D49 -2.98164 0.00026 0.00000 0.01076 0.01086 -2.97077 D50 -1.20685 -0.00038 0.00000 -0.06249 -0.06147 -1.26832 D51 1.88498 -0.00038 0.00000 -0.08539 -0.08458 1.80040 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.268184 0.001800 NO RMS Displacement 0.071882 0.001200 NO Predicted change in Energy=-5.074412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162461 1.470474 0.044286 2 6 0 -3.328319 0.178358 -0.467469 3 6 0 -1.056380 -0.714746 0.455489 4 6 0 -2.437367 -1.011191 0.544574 5 6 0 -0.882274 1.743265 -0.841298 6 6 0 -1.940303 2.168186 -0.108417 7 1 0 -3.932515 1.908877 0.667140 8 1 0 -2.786445 -1.973552 0.155039 9 1 0 0.050287 2.274568 -0.856838 10 1 0 -1.846213 3.092145 0.474848 11 7 0 -0.236632 -1.372405 -0.400348 12 1 0 0.711689 -1.081548 -0.541097 13 1 0 -0.590899 -2.055311 -1.043018 14 1 0 -2.920640 -0.100625 -1.451155 15 1 0 -0.924619 0.945123 -1.553836 16 1 0 -2.919507 -0.808809 1.510197 17 1 0 -0.609833 0.077503 1.080158 18 17 0 -5.012194 -0.441887 -0.345830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399630 0.000000 3 C 3.062654 2.609827 0.000000 4 C 2.633384 1.798069 1.415253 0.000000 5 C 2.461285 2.927767 2.784562 3.453401 0.000000 6 C 1.415552 2.452534 3.067671 3.283581 1.355396 7 H 1.083110 2.155709 3.898762 3.282878 3.406872 8 H 3.466262 2.304747 2.160553 1.095323 4.293400 9 H 3.432250 3.995083 3.447160 4.352997 1.073404 10 H 2.132535 3.402168 3.888010 4.146286 2.116812 11 N 4.103673 3.459466 1.355344 2.422103 3.212272 12 H 4.675952 4.232547 2.062473 3.331693 3.257363 13 H 4.497368 3.579666 2.063810 2.649543 3.815071 14 H 2.182470 1.100760 2.736402 2.246244 2.815455 15 H 2.799629 2.746980 2.609581 3.243284 1.070763 16 H 2.720856 2.247841 2.143012 1.098111 4.024044 17 H 3.086958 3.129774 1.103301 2.193623 2.557534 18 Cl 2.689021 1.798592 4.045371 2.783282 4.698576 6 7 8 9 10 6 C 0.000000 7 H 2.153517 0.000000 8 H 4.235488 4.080316 0.000000 9 H 2.129296 4.280064 5.207444 0.000000 10 H 1.096699 2.406191 5.162131 2.457342 0.000000 11 N 3.939988 5.056272 2.677943 3.686613 4.825859 12 H 4.216758 5.654300 3.676577 3.435209 4.999472 13 H 4.531258 5.459471 2.502489 4.381054 5.511445 14 H 2.812741 3.090172 2.470975 3.849827 3.880420 15 H 2.148659 3.861217 3.860740 1.789881 3.094284 16 H 3.527216 3.020389 1.791866 4.891804 4.176284 17 H 2.748421 3.816376 3.130545 3.002466 3.314076 18 Cl 4.037990 2.778113 2.747876 5.767927 4.815219 11 12 13 14 15 11 N 0.000000 12 H 1.001858 0.000000 13 H 1.002443 1.702020 0.000000 14 H 3.150478 3.870946 3.068397 0.000000 15 H 2.678581 2.794734 3.061847 2.255711 0.000000 16 H 3.341503 4.179447 3.673567 3.044853 4.055140 17 H 2.105566 2.391294 3.009507 3.432069 2.791017 18 Cl 4.865679 5.762823 4.757842 2.390147 4.482338 16 17 18 16 H 0.000000 17 H 2.510991 0.000000 18 Cl 2.821136 4.656607 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.474082 1.383768 0.317854 2 6 0 -0.751961 0.153000 -0.287917 3 6 0 1.416999 -1.011108 0.579065 4 6 0 0.013633 -1.184052 0.639020 5 6 0 1.831953 1.507583 -0.533496 6 6 0 0.808810 1.974510 0.222981 7 1 0 -1.207936 1.845375 0.967088 8 1 0 -0.417806 -2.079226 0.178308 9 1 0 2.809551 1.949964 -0.505259 10 1 0 0.980511 2.841144 0.872761 11 7 0 2.182950 -1.678195 -0.318305 12 1 0 3.155619 -1.466994 -0.432450 13 1 0 1.775077 -2.277053 -1.011053 14 1 0 -0.359941 -0.090622 -1.287238 15 1 0 1.724894 0.770456 -1.302726 16 1 0 -0.459357 -1.008298 1.614334 17 1 0 1.927027 -0.310909 1.262341 18 17 0 -2.487083 -0.315805 -0.220765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2242243 1.1933180 0.8525343 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0655553180 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006082 -0.001814 0.002094 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.885861352665E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0033 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 -0.000380662 -0.003062794 -0.000055978 2 6 -0.000382922 0.000707651 -0.001250748 3 6 -0.010024175 0.006793115 0.005831322 4 6 0.000652801 0.001582671 0.000456542 5 6 0.001735390 -0.001042744 -0.000248032 6 6 -0.000271884 0.000896064 0.001224553 7 1 -0.000054369 -0.000126840 0.000509719 8 1 -0.000069626 0.001215117 0.000156195 9 1 0.000309541 0.000142057 -0.000308584 10 1 -0.000220669 0.000482346 -0.000395477 11 7 0.005430472 -0.005624313 -0.003460263 12 1 0.002635167 0.001005383 -0.001221466 13 1 -0.000527161 -0.001870684 -0.002262417 14 1 -0.000406534 0.000385211 -0.000275757 15 1 -0.000271896 0.000096062 -0.000305913 16 1 0.000841119 -0.000449228 0.000308615 17 1 -0.000633089 -0.000712727 0.000893182 18 17 0.001638497 -0.000416346 0.000404507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010024175 RMS 0.002365741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012093354 RMS 0.001349747 Search for a saddle point. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05870 0.00090 0.00185 0.00331 0.00657 Eigenvalues --- 0.00841 0.01063 0.01370 0.01467 0.01729 Eigenvalues --- 0.01981 0.02007 0.02296 0.02766 0.02924 Eigenvalues --- 0.03271 0.03899 0.04447 0.04952 0.05306 Eigenvalues --- 0.05367 0.06038 0.06557 0.08035 0.09014 Eigenvalues --- 0.09131 0.10189 0.10774 0.11246 0.12679 Eigenvalues --- 0.12965 0.16622 0.21909 0.22427 0.24545 Eigenvalues --- 0.25793 0.26261 0.27095 0.27316 0.27593 Eigenvalues --- 0.28072 0.28716 0.29099 0.39245 0.47948 Eigenvalues --- 0.60553 0.61663 0.67443 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.59163 -0.33634 -0.22393 -0.21718 0.19901 A37 D17 R12 D26 D41 1 -0.18474 0.17878 -0.14719 -0.14560 -0.12861 RFO step: Lambda0=6.044580062D-06 Lambda=-8.43570572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03804152 RMS(Int)= 0.00077073 Iteration 2 RMS(Cart)= 0.00075395 RMS(Int)= 0.00037959 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00037959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64492 -0.00177 0.00000 -0.01049 -0.01021 2.63470 R2 2.67501 0.00106 0.00000 0.00615 0.00609 2.68110 R3 2.04678 0.00028 0.00000 0.00211 0.00211 2.04889 R4 3.39786 -0.00125 0.00000 0.04611 0.04589 3.44375 R5 2.08014 -0.00045 0.00000 -0.00263 -0.00241 2.07772 R6 3.39885 -0.00136 0.00000 -0.01333 -0.01333 3.38552 R7 2.67444 -0.00256 0.00000 -0.01303 -0.01292 2.66152 R8 5.26206 -0.00046 0.00000 -0.10068 -0.10090 5.16116 R9 2.56123 0.01209 0.00000 0.03463 0.03463 2.59586 R10 2.08494 -0.00021 0.00000 -0.00675 -0.00620 2.07873 R11 2.06986 -0.00090 0.00000 -0.00673 -0.00644 2.06342 R12 4.24479 0.00060 0.00000 0.02572 0.02570 4.27048 R13 2.07513 -0.00018 0.00000 -0.00324 -0.00324 2.07188 R14 2.56133 0.00141 0.00000 0.00473 0.00439 2.56572 R15 2.02844 0.00034 0.00000 0.00104 0.00104 2.02948 R16 2.02345 0.00014 0.00000 0.00215 0.00215 2.02560 R17 4.83304 0.00005 0.00000 0.04340 0.04338 4.87642 R18 2.07246 0.00018 0.00000 -0.00147 -0.00147 2.07099 R19 4.66947 -0.00029 0.00000 -0.07774 -0.07775 4.59171 R20 1.89324 0.00296 0.00000 0.00646 0.00646 1.89970 R21 1.89434 0.00291 0.00000 0.00615 0.00615 1.90049 A1 2.11519 0.00048 0.00000 -0.00228 -0.00196 2.11322 A2 2.09403 -0.00026 0.00000 0.00257 0.00239 2.09642 A3 2.06731 -0.00023 0.00000 -0.00064 -0.00083 2.06648 A4 1.92435 -0.00102 0.00000 -0.02984 -0.02994 1.89441 A5 2.11395 0.00001 0.00000 0.01609 0.01592 2.12987 A6 1.98731 0.00066 0.00000 0.01979 0.01883 2.00614 A7 1.76980 -0.00096 0.00000 -0.02119 -0.02099 1.74881 A8 1.89629 -0.00009 0.00000 0.00941 0.00888 1.90517 A9 1.84962 0.00033 0.00000 0.00981 0.00919 1.85881 A10 2.12738 0.00009 0.00000 -0.00535 -0.00543 2.12195 A11 2.10564 -0.00051 0.00000 0.00733 0.00667 2.11231 A12 1.66739 -0.00014 0.00000 -0.01826 -0.01822 1.64916 A13 2.05009 0.00042 0.00000 -0.00131 -0.00222 2.04788 A14 1.88547 0.00056 0.00000 0.00901 0.00862 1.89408 A15 1.79587 -0.00046 0.00000 -0.03688 -0.03674 1.75913 A16 1.72689 0.00045 0.00000 -0.00265 -0.00259 1.72430 A17 2.06307 -0.00026 0.00000 0.00611 0.00613 2.06920 A18 1.63995 0.00053 0.00000 0.02652 0.02611 1.66606 A19 2.03217 -0.00034 0.00000 -0.00155 -0.00137 2.03081 A20 1.91211 0.00019 0.00000 0.01814 0.01774 1.92985 A21 2.22952 0.00017 0.00000 -0.00845 -0.00878 2.22074 A22 1.54691 -0.00087 0.00000 -0.00853 -0.00908 1.53783 A23 2.09207 0.00038 0.00000 -0.03169 -0.03182 2.06025 A24 1.21264 0.00030 0.00000 0.04604 0.04679 1.25942 A25 2.13038 0.00029 0.00000 0.00389 0.00376 2.13414 A26 2.16836 -0.00023 0.00000 -0.00586 -0.00630 2.16206 A27 1.45162 -0.00111 0.00000 -0.02704 -0.02697 1.42465 A28 1.97542 -0.00002 0.00000 0.00086 0.00141 1.97683 A29 1.81389 0.00056 0.00000 -0.02622 -0.02564 1.78825 A30 1.58947 0.00039 0.00000 0.06106 0.06039 1.64986 A31 2.18678 -0.00055 0.00000 -0.00897 -0.00918 2.17761 A32 2.01746 0.00027 0.00000 0.00312 0.00315 2.02061 A33 2.07684 0.00026 0.00000 0.00503 0.00511 2.08196 A34 2.11805 0.00011 0.00000 -0.00528 -0.00535 2.11270 A35 2.11957 0.00047 0.00000 -0.00344 -0.00351 2.11606 A36 2.02888 -0.00065 0.00000 0.00519 0.00512 2.03400 A37 1.19322 -0.00102 0.00000 0.02330 0.02310 1.21632 D1 1.29269 0.00053 0.00000 -0.01388 -0.01428 1.27841 D2 -0.70255 -0.00025 0.00000 0.01064 0.01060 -0.69195 D3 -3.01505 -0.00092 0.00000 -0.04760 -0.04854 -3.06358 D4 -1.72322 0.00063 0.00000 -0.01056 -0.01053 -1.73375 D5 2.56472 -0.00015 0.00000 0.01396 0.01436 2.57908 D6 0.25223 -0.00083 0.00000 -0.04428 -0.04478 0.20745 D7 0.11195 -0.00054 0.00000 -0.00011 0.00019 0.11215 D8 -2.95897 -0.00038 0.00000 0.01336 0.01385 -2.94512 D9 3.12974 -0.00064 0.00000 -0.00315 -0.00327 3.12647 D10 0.05882 -0.00048 0.00000 0.01032 0.01039 0.06920 D11 -1.11440 -0.00054 0.00000 0.04034 0.03989 -1.07451 D12 2.97382 -0.00026 0.00000 0.04941 0.04892 3.02274 D13 1.00929 -0.00049 0.00000 0.04081 0.04044 1.04973 D14 3.05772 -0.00031 0.00000 0.04270 0.04229 3.10001 D15 0.86276 -0.00004 0.00000 0.05176 0.05132 0.91408 D16 -1.10177 -0.00026 0.00000 0.04316 0.04284 -1.05894 D17 2.51838 -0.00029 0.00000 -0.04220 -0.04324 2.47514 D18 -1.41506 0.00067 0.00000 0.01750 0.01684 -1.39822 D19 0.17438 0.00025 0.00000 -0.04194 -0.04243 0.13195 D20 2.20176 -0.00008 0.00000 -0.07909 -0.07970 2.12206 D21 0.62609 -0.00007 0.00000 -0.03452 -0.03526 0.59083 D22 -1.74801 -0.00049 0.00000 -0.04369 -0.04410 -1.79211 D23 -1.69721 0.00015 0.00000 -0.02325 -0.02330 -1.72051 D24 0.33018 -0.00019 0.00000 -0.06040 -0.06057 0.26961 D25 -1.24549 -0.00017 0.00000 -0.01584 -0.01613 -1.26162 D26 2.66359 -0.00060 0.00000 -0.02500 -0.02496 2.63862 D27 1.43150 0.00063 0.00000 0.04013 0.04017 1.47167 D28 -2.82430 0.00030 0.00000 0.00298 0.00289 -2.82140 D29 1.88322 0.00031 0.00000 0.04754 0.04734 1.93055 D30 -0.49088 -0.00011 0.00000 0.03838 0.03850 -0.45238 D31 0.71852 0.00015 0.00000 0.05709 0.05706 0.77558 D32 2.93106 0.00005 0.00000 0.04323 0.04367 2.97473 D33 -1.50817 0.00008 0.00000 0.07409 0.07382 -1.43435 D34 2.90783 0.00030 0.00000 0.04676 0.04640 2.95424 D35 -1.16281 0.00019 0.00000 0.03289 0.03302 -1.12980 D36 0.68114 0.00022 0.00000 0.06375 0.06316 0.74431 D37 3.00597 -0.00010 0.00000 0.00442 0.00414 3.01011 D38 0.06699 0.00038 0.00000 0.02505 0.02477 0.09176 D39 1.03892 -0.00043 0.00000 0.00733 0.00765 1.04657 D40 -1.90005 0.00005 0.00000 0.02796 0.02827 -1.87178 D41 -0.12314 -0.00056 0.00000 -0.05710 -0.05714 -0.18028 D42 -3.06211 -0.00008 0.00000 -0.03647 -0.03652 -3.09863 D43 2.10856 -0.00023 0.00000 0.02774 0.02831 2.13687 D44 -0.87104 0.00027 0.00000 -0.03758 -0.03767 -0.90871 D45 2.19768 0.00011 0.00000 -0.05156 -0.05186 2.14581 D46 -3.05178 0.00032 0.00000 0.00678 0.00712 -3.04465 D47 0.01694 0.00016 0.00000 -0.00721 -0.00708 0.00986 D48 0.24370 0.00005 0.00000 0.01607 0.01629 0.25999 D49 -2.97077 -0.00011 0.00000 0.00209 0.00209 -2.96868 D50 -1.26832 0.00030 0.00000 -0.04074 -0.03982 -1.30814 D51 1.80040 0.00014 0.00000 -0.05472 -0.05402 1.74638 Item Value Threshold Converged? Maximum Force 0.012093 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.143505 0.001800 NO RMS Displacement 0.037987 0.001200 NO Predicted change in Energy=-4.638913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165525 1.471257 0.045089 2 6 0 -3.360127 0.196468 -0.484917 3 6 0 -1.066460 -0.679643 0.467387 4 6 0 -2.436213 -1.001015 0.531643 5 6 0 -0.889463 1.700338 -0.860631 6 6 0 -1.927096 2.146546 -0.107227 7 1 0 -3.919764 1.915338 0.684981 8 1 0 -2.772404 -1.943143 0.093861 9 1 0 0.061715 2.198629 -0.879253 10 1 0 -1.799883 3.050984 0.498455 11 7 0 -0.211652 -1.340116 -0.381172 12 1 0 0.737521 -1.032517 -0.503777 13 1 0 -0.552101 -2.020367 -1.039031 14 1 0 -2.964228 -0.092601 -1.469075 15 1 0 -0.973801 0.921509 -1.592265 16 1 0 -2.933214 -0.823728 1.492704 17 1 0 -0.630781 0.081080 1.131860 18 17 0 -5.021149 -0.450594 -0.306209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394225 0.000000 3 C 3.034926 2.633508 0.000000 4 C 2.623120 1.822354 1.408415 0.000000 5 C 2.460338 2.916671 2.731166 3.410010 0.000000 6 C 1.418774 2.449292 3.009687 3.251844 1.357719 7 H 1.084226 2.153223 3.862980 3.275599 3.408499 8 H 3.437302 2.293106 2.155504 1.091917 4.210876 9 H 3.434902 3.984112 3.372041 4.297439 1.073955 10 H 2.136833 3.398477 3.802164 4.101794 2.121373 11 N 4.100107 3.504960 1.373672 2.428351 3.151772 12 H 4.669465 4.278023 2.078948 3.338513 3.200456 13 H 4.494078 3.620278 2.081202 2.656308 3.740225 14 H 2.186061 1.099483 2.774172 2.259842 2.808823 15 H 2.790484 2.728820 2.610449 3.216478 1.071903 16 H 2.723327 2.265841 2.134667 1.096394 4.010737 17 H 3.088460 3.174368 1.100018 2.188784 2.580491 18 Cl 2.694488 1.791540 4.036147 2.772517 4.690919 6 7 8 9 10 6 C 0.000000 7 H 2.156797 0.000000 8 H 4.180973 4.068628 0.000000 9 H 2.134035 4.287103 5.112088 0.000000 10 H 1.095921 2.412131 5.103998 2.467820 0.000000 11 N 3.895459 5.048242 2.673340 3.584065 4.751629 12 H 4.166998 5.638554 3.675048 3.322348 4.910995 13 H 4.485759 5.459225 2.493823 4.266406 5.444210 14 H 2.818519 3.095936 2.429829 3.841087 3.887030 15 H 2.148214 3.853860 3.779448 1.792126 3.096480 16 H 3.520593 3.021287 1.798808 4.871387 4.157687 17 H 2.735309 3.792309 3.124335 3.001355 3.253971 18 Cl 4.044489 2.791620 2.728482 5.760405 4.825463 11 12 13 14 15 11 N 0.000000 12 H 1.005275 0.000000 13 H 1.005696 1.710400 0.000000 14 H 3.211930 3.939313 3.117624 0.000000 15 H 2.676297 2.816319 3.023001 2.237274 0.000000 16 H 3.344393 4.183757 3.675775 3.050842 4.049961 17 H 2.117719 2.405755 3.022423 3.498572 2.871383 18 Cl 4.891638 5.791368 4.793078 2.389841 4.462917 16 17 18 16 H 0.000000 17 H 2.500017 0.000000 18 Cl 2.781149 4.650382 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.474519 1.383344 0.314990 2 6 0 -0.777100 0.177407 -0.315901 3 6 0 1.408051 -0.981394 0.588346 4 6 0 0.013461 -1.176735 0.612695 5 6 0 1.828748 1.467216 -0.545933 6 6 0 0.823743 1.949127 0.229391 7 1 0 -1.195574 1.845333 0.979965 8 1 0 -0.400850 -2.046342 0.098484 9 1 0 2.822239 1.873925 -0.515231 10 1 0 1.023523 2.787930 0.905807 11 7 0 2.212861 -1.651431 -0.300645 12 1 0 3.188514 -1.425744 -0.388654 13 1 0 1.822531 -2.243647 -1.013630 14 1 0 -0.392266 -0.070384 -1.315584 15 1 0 1.685550 0.758826 -1.337548 16 1 0 -0.481984 -1.028609 1.579480 17 1 0 1.900534 -0.318760 1.315268 18 17 0 -2.493915 -0.322724 -0.206198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2800284 1.1832207 0.8552820 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2798466629 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 -0.000051 -0.000483 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.883861734970E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0033 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 -0.001288888 0.000251436 -0.001086811 2 6 0.000170285 0.000989875 -0.000031083 3 6 0.000136826 -0.003127743 -0.002626840 4 6 0.003135911 -0.000175445 0.000484294 5 6 -0.001360786 0.000903379 0.001259200 6 6 0.001434867 -0.000981819 -0.000292000 7 1 0.000256610 -0.000277469 0.000477057 8 1 -0.000099006 -0.000684769 0.000801978 9 1 -0.000039953 0.000037757 -0.000055877 10 1 -0.000291474 0.000512950 -0.000676273 11 7 -0.001165035 0.000177083 0.004554958 12 1 -0.000392206 0.000591854 -0.001051884 13 1 0.000074633 0.000775867 -0.000662535 14 1 -0.000085558 0.000432753 0.000092067 15 1 0.000081666 -0.000074637 -0.000097542 16 1 0.000046415 -0.000252018 -0.000028814 17 1 -0.000022948 -0.000060964 -0.000486440 18 17 -0.000591360 0.000961908 -0.000573453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554958 RMS 0.001116469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420040 RMS 0.000564124 Search for a saddle point. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05923 -0.00011 0.00219 0.00341 0.00687 Eigenvalues --- 0.00855 0.01050 0.01444 0.01470 0.01738 Eigenvalues --- 0.02006 0.02033 0.02332 0.02781 0.02935 Eigenvalues --- 0.03286 0.03920 0.04486 0.04976 0.05332 Eigenvalues --- 0.05416 0.06078 0.06626 0.08082 0.09118 Eigenvalues --- 0.09214 0.10366 0.10831 0.11306 0.12687 Eigenvalues --- 0.13043 0.16625 0.21955 0.22673 0.24675 Eigenvalues --- 0.25796 0.26273 0.27103 0.27331 0.27597 Eigenvalues --- 0.28080 0.28716 0.29100 0.39265 0.48146 Eigenvalues --- 0.60568 0.61687 0.67602 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 D28 1 -0.60421 -0.30532 -0.22362 -0.21936 0.19399 A37 D17 R12 D26 A21 1 -0.19063 0.18948 -0.15162 -0.14697 0.12501 RFO step: Lambda0=3.543263729D-05 Lambda=-5.53025844D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.06254258 RMS(Int)= 0.00535535 Iteration 2 RMS(Cart)= 0.00435900 RMS(Int)= 0.00200191 Iteration 3 RMS(Cart)= 0.00004718 RMS(Int)= 0.00200133 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00200133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 -0.00078 0.00000 -0.00930 -0.00876 2.62594 R2 2.68110 -0.00028 0.00000 -0.00296 -0.00261 2.67848 R3 2.04889 -0.00001 0.00000 0.00060 0.00060 2.04949 R4 3.44375 0.00206 0.00000 0.09061 0.09033 3.53408 R5 2.07772 -0.00029 0.00000 -0.00549 -0.00469 2.07303 R6 3.38552 0.00014 0.00000 -0.01213 -0.01213 3.37339 R7 2.66152 -0.00159 0.00000 -0.00474 -0.00505 2.65647 R8 5.16116 0.00042 0.00000 -0.15458 -0.15542 5.00573 R9 2.59586 -0.00342 0.00000 -0.01082 -0.01082 2.58504 R10 2.07873 -0.00014 0.00000 0.00370 0.00470 2.08343 R11 2.06342 0.00009 0.00000 -0.00363 -0.00349 2.05993 R12 4.27048 0.00007 0.00000 -0.00724 -0.00765 4.26283 R13 2.07188 -0.00009 0.00000 -0.00652 -0.00652 2.06537 R14 2.56572 -0.00151 0.00000 -0.00029 -0.00047 2.56525 R15 2.02948 -0.00002 0.00000 0.00178 0.00178 2.03126 R16 2.02560 0.00011 0.00000 0.00367 0.00367 2.02928 R17 4.87642 0.00012 0.00000 0.06644 0.06667 4.94309 R18 2.07099 0.00002 0.00000 -0.00151 -0.00151 2.06948 R19 4.59171 0.00058 0.00000 -0.11669 -0.11653 4.47518 R20 1.89970 -0.00006 0.00000 -0.00559 -0.00559 1.89410 R21 1.90049 -0.00012 0.00000 -0.00562 -0.00562 1.89487 A1 2.11322 -0.00040 0.00000 -0.01235 -0.01242 2.10080 A2 2.09642 0.00017 0.00000 0.00558 0.00549 2.10192 A3 2.06648 0.00021 0.00000 0.00450 0.00440 2.07088 A4 1.89441 0.00071 0.00000 0.00274 0.00212 1.89653 A5 2.12987 0.00023 0.00000 0.01845 0.01824 2.14811 A6 2.00614 -0.00096 0.00000 -0.00137 -0.00155 2.00460 A7 1.74881 0.00111 0.00000 0.00797 0.00830 1.75711 A8 1.90517 0.00015 0.00000 0.01146 0.01116 1.91633 A9 1.85881 -0.00010 0.00000 0.00537 0.00394 1.86276 A10 2.12195 0.00057 0.00000 0.00163 0.00122 2.12317 A11 2.11231 -0.00021 0.00000 -0.00231 -0.00422 2.10809 A12 1.64916 -0.00014 0.00000 -0.01014 -0.00940 1.63977 A13 2.04788 -0.00034 0.00000 -0.00399 -0.00682 2.04106 A14 1.89408 -0.00019 0.00000 0.00970 0.00811 1.90219 A15 1.75913 0.00015 0.00000 -0.03026 -0.02998 1.72915 A16 1.72430 0.00009 0.00000 -0.02055 -0.01962 1.70468 A17 2.06920 0.00024 0.00000 0.00969 0.01026 2.07946 A18 1.66606 -0.00016 0.00000 0.03508 0.03445 1.70052 A19 2.03081 -0.00001 0.00000 0.00910 0.00904 2.03985 A20 1.92985 -0.00027 0.00000 0.00949 0.00857 1.93842 A21 2.22074 0.00008 0.00000 -0.02295 -0.02387 2.19686 A22 1.53783 0.00070 0.00000 0.01249 0.01169 1.54952 A23 2.06025 -0.00011 0.00000 -0.05934 -0.06020 2.00005 A24 1.25942 -0.00030 0.00000 0.08779 0.08988 1.34930 A25 2.13414 -0.00021 0.00000 -0.00526 -0.00525 2.12889 A26 2.16206 0.00018 0.00000 -0.00100 -0.00374 2.15832 A27 1.42465 0.00071 0.00000 -0.01613 -0.01609 1.40856 A28 1.97683 -0.00001 0.00000 -0.00036 0.00124 1.97807 A29 1.78825 -0.00005 0.00000 -0.05017 -0.04904 1.73921 A30 1.64986 -0.00036 0.00000 0.10925 0.10798 1.75784 A31 2.17761 0.00005 0.00000 -0.01451 -0.01512 2.16249 A32 2.02061 -0.00001 0.00000 0.00631 0.00654 2.02714 A33 2.08196 -0.00002 0.00000 0.00727 0.00755 2.08951 A34 2.11270 0.00005 0.00000 -0.01208 -0.02248 2.09023 A35 2.11606 0.00003 0.00000 -0.01439 -0.02479 2.09127 A36 2.03400 -0.00029 0.00000 -0.02512 -0.03682 1.99718 A37 1.21632 0.00080 0.00000 0.06486 0.06503 1.28135 D1 1.27841 -0.00053 0.00000 -0.07401 -0.07455 1.20386 D2 -0.69195 0.00000 0.00000 -0.02066 -0.02087 -0.71282 D3 -3.06358 0.00076 0.00000 -0.06324 -0.06385 -3.12743 D4 -1.73375 -0.00032 0.00000 -0.05356 -0.05368 -1.78743 D5 2.57908 0.00021 0.00000 -0.00022 0.00000 2.57908 D6 0.20745 0.00097 0.00000 -0.04279 -0.04298 0.16447 D7 0.11215 0.00024 0.00000 0.04713 0.04740 0.15955 D8 -2.94512 -0.00007 0.00000 0.05971 0.06016 -2.88496 D9 3.12647 0.00004 0.00000 0.02713 0.02700 -3.12971 D10 0.06920 -0.00028 0.00000 0.03971 0.03977 0.10897 D11 -1.07451 -0.00007 0.00000 0.07160 0.07136 -1.00315 D12 3.02274 -0.00034 0.00000 0.07234 0.07206 3.09480 D13 1.04973 -0.00012 0.00000 0.07554 0.07500 1.12473 D14 3.10001 0.00017 0.00000 0.06806 0.06807 -3.11511 D15 0.91408 -0.00010 0.00000 0.06880 0.06876 0.98284 D16 -1.05894 0.00012 0.00000 0.07200 0.07171 -0.98723 D17 2.47514 0.00018 0.00000 -0.04241 -0.04347 2.43166 D18 -1.39822 -0.00097 0.00000 -0.00712 -0.00743 -1.40565 D19 0.13195 0.00001 0.00000 -0.07120 -0.07114 0.06080 D20 2.12206 0.00022 0.00000 -0.09714 -0.09764 2.02442 D21 0.59083 0.00000 0.00000 -0.05191 -0.05286 0.53797 D22 -1.79211 0.00004 0.00000 -0.05695 -0.05697 -1.84908 D23 -1.72051 -0.00001 0.00000 -0.06300 -0.06265 -1.78316 D24 0.26961 0.00019 0.00000 -0.08894 -0.08914 0.18046 D25 -1.26162 -0.00003 0.00000 -0.04371 -0.04437 -1.30599 D26 2.63862 0.00002 0.00000 -0.04875 -0.04848 2.59015 D27 1.47167 -0.00022 0.00000 0.04942 0.04950 1.52117 D28 -2.82140 -0.00002 0.00000 0.02348 0.02301 -2.79839 D29 1.93055 -0.00024 0.00000 0.06871 0.06779 1.99834 D30 -0.45238 -0.00020 0.00000 0.06367 0.06367 -0.38871 D31 0.77558 -0.00035 0.00000 0.07536 0.07582 0.85140 D32 2.97473 -0.00019 0.00000 0.05650 0.05737 3.03211 D33 -1.43435 -0.00032 0.00000 0.10637 0.10467 -1.32968 D34 2.95424 0.00018 0.00000 0.07454 0.07442 3.02865 D35 -1.12980 0.00034 0.00000 0.05568 0.05597 -1.07382 D36 0.74431 0.00020 0.00000 0.10555 0.10326 0.84757 D37 3.01011 -0.00074 0.00000 -0.15860 -0.15765 2.85246 D38 0.09176 0.00045 0.00000 0.12270 0.12055 0.21231 D39 1.04657 -0.00072 0.00000 -0.15864 -0.15632 0.89025 D40 -1.87178 0.00047 0.00000 0.12266 0.12188 -1.74990 D41 -0.18028 -0.00053 0.00000 -0.26701 -0.26563 -0.44591 D42 -3.09863 0.00066 0.00000 0.01429 0.01257 -3.08606 D43 2.13687 -0.00017 0.00000 0.04788 0.04874 2.18560 D44 -0.90871 0.00002 0.00000 -0.07066 -0.07161 -0.98031 D45 2.14581 0.00035 0.00000 -0.08375 -0.08490 2.06091 D46 -3.04465 -0.00027 0.00000 -0.00446 -0.00422 -3.04888 D47 0.00986 0.00005 0.00000 -0.01754 -0.01751 -0.00765 D48 0.25999 0.00012 0.00000 0.04838 0.04859 0.30858 D49 -2.96868 0.00044 0.00000 0.03530 0.03530 -2.93338 D50 -1.30814 0.00011 0.00000 -0.07353 -0.07173 -1.37987 D51 1.74638 0.00044 0.00000 -0.08661 -0.08502 1.66136 Item Value Threshold Converged? Maximum Force 0.003420 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.274825 0.001800 NO RMS Displacement 0.062883 0.001200 NO Predicted change in Energy=-3.422613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178287 1.492312 0.026516 2 6 0 -3.398561 0.221171 -0.489853 3 6 0 -1.059655 -0.653755 0.483973 4 6 0 -2.418490 -1.012260 0.517911 5 6 0 -0.903618 1.615990 -0.872748 6 6 0 -1.909306 2.109631 -0.106176 7 1 0 -3.924580 1.967249 0.653985 8 1 0 -2.737868 -1.930098 0.024130 9 1 0 0.073882 2.062892 -0.886132 10 1 0 -1.729776 2.984776 0.527210 11 7 0 -0.165170 -1.305734 -0.319829 12 1 0 0.724007 -0.887086 -0.516637 13 1 0 -0.496755 -1.929074 -1.031833 14 1 0 -3.008890 -0.106074 -1.461697 15 1 0 -1.048800 0.887249 -1.647993 16 1 0 -2.942333 -0.874137 1.467142 17 1 0 -0.646172 0.060810 1.214691 18 17 0 -5.054249 -0.405436 -0.260237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389589 0.000000 3 C 3.050159 2.680356 0.000000 4 C 2.663014 1.870155 1.405742 0.000000 5 C 2.449100 2.883898 2.648921 3.337135 0.000000 6 C 1.417393 2.435440 2.950675 3.224121 1.357469 7 H 1.084544 2.152638 3.886690 3.341302 3.403015 8 H 3.450633 2.308387 2.157987 1.090068 4.091896 9 H 3.425652 3.950548 3.246885 4.199978 1.074898 10 H 2.139235 3.384785 3.699978 4.055947 2.125086 11 N 4.126486 3.579827 1.367946 2.421856 3.063902 12 H 4.602657 4.269018 2.058425 3.310777 3.006887 13 H 4.473992 3.652091 2.059360 2.633500 3.571880 14 H 2.190505 1.097002 2.808043 2.255792 2.782901 15 H 2.775751 2.703021 2.630606 3.189878 1.073847 16 H 2.780496 2.288596 2.135338 1.092945 3.978967 17 H 3.142064 3.241423 1.102506 2.185885 2.615772 18 Cl 2.683824 1.785123 4.070908 2.814423 4.657153 6 7 8 9 10 6 C 0.000000 7 H 2.158575 0.000000 8 H 4.125883 4.122416 0.000000 9 H 2.131561 4.285885 4.967744 0.000000 10 H 1.095119 2.422519 5.042353 2.469937 0.000000 11 N 3.840882 5.078769 2.669628 3.424249 4.644776 12 H 4.010378 5.579153 3.655801 3.043281 4.701274 13 H 4.377589 5.456492 2.477428 4.035176 5.300649 14 H 2.820616 3.100527 2.368164 3.813026 3.891688 15 H 2.147531 3.838699 3.685972 1.795267 3.097556 16 H 3.527796 3.114403 1.799762 4.823027 4.152707 17 H 2.745517 3.833649 3.123514 2.990028 3.193181 18 Cl 4.029884 2.782371 2.787666 5.725566 4.813079 11 12 13 14 15 11 N 0.000000 12 H 1.002315 0.000000 13 H 1.002722 1.685653 0.000000 14 H 3.290865 3.929076 3.133519 0.000000 15 H 2.711825 2.751558 2.935316 2.205300 0.000000 16 H 3.330492 4.168645 3.652208 3.028606 4.048705 17 H 2.110345 2.402788 3.004801 3.573981 3.006670 18 Cl 4.971637 5.803962 4.866989 2.390945 4.431762 16 17 18 16 H 0.000000 17 H 2.492030 0.000000 18 Cl 2.768340 4.671610 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.523064 1.378747 0.304633 2 6 0 -0.813010 0.178537 -0.332851 3 6 0 1.448338 -0.932115 0.582063 4 6 0 0.069331 -1.204443 0.565102 5 6 0 1.770944 1.440494 -0.550824 6 6 0 0.784289 1.923251 0.246785 7 1 0 -1.249504 1.839388 0.965185 8 1 0 -0.297803 -2.049420 -0.017543 9 1 0 2.774586 1.823138 -0.509685 10 1 0 1.006648 2.721640 0.962618 11 7 0 2.314794 -1.561556 -0.269016 12 1 0 3.231886 -1.184074 -0.414225 13 1 0 1.957906 -2.092643 -1.041045 14 1 0 -0.426892 -0.080139 -1.326538 15 1 0 1.594619 0.798699 -1.393532 16 1 0 -0.462101 -1.122939 1.516661 17 1 0 1.892320 -0.317403 1.382393 18 17 0 -2.508600 -0.359540 -0.184154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3672053 1.1617109 0.8533914 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5542831794 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.003304 -0.001244 -0.012358 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.888501599509E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0033 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 -0.002386293 -0.002587746 0.000178781 2 6 -0.002218907 0.002310505 -0.001327829 3 6 -0.011803235 0.000790497 0.009733385 4 6 0.005030447 0.000529350 0.001988864 5 6 -0.000379393 0.003469727 -0.000464437 6 6 0.003094919 0.000040633 -0.000497712 7 1 0.000187069 -0.000278111 0.000926321 8 1 -0.000283753 -0.000120273 0.000689745 9 1 0.000295283 -0.000670147 0.000214844 10 1 -0.000211245 0.000849942 -0.000828924 11 7 0.006679953 -0.004462782 -0.005145764 12 1 0.003575288 0.001058069 -0.000320203 13 1 -0.000978540 -0.001911378 -0.002989371 14 1 -0.000029689 0.000604934 -0.000202385 15 1 0.000446892 -0.000710125 0.001066072 16 1 -0.000289373 0.000329839 -0.000102121 17 1 -0.001190795 0.000963446 -0.002441399 18 17 0.000461370 -0.000206380 -0.000477868 ------------------------------------------------------------------- Cartesian Forces: Max 0.011803235 RMS 0.002868359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013567977 RMS 0.001524286 Search for a saddle point. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05933 0.00134 0.00231 0.00394 0.00691 Eigenvalues --- 0.00857 0.01043 0.01402 0.01470 0.01738 Eigenvalues --- 0.02011 0.02028 0.02327 0.02797 0.02941 Eigenvalues --- 0.03292 0.03938 0.04512 0.04982 0.05367 Eigenvalues --- 0.05453 0.06095 0.06680 0.08154 0.09155 Eigenvalues --- 0.09314 0.10425 0.10849 0.11352 0.12789 Eigenvalues --- 0.13157 0.16631 0.22066 0.22931 0.24782 Eigenvalues --- 0.25801 0.26286 0.27119 0.27344 0.27602 Eigenvalues --- 0.28090 0.28716 0.29111 0.39366 0.48602 Eigenvalues --- 0.60607 0.61721 0.67694 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 A37 1 -0.61448 -0.28675 -0.22244 -0.22047 -0.19909 D17 D28 R12 D26 A21 1 0.19468 0.19038 -0.15033 -0.14162 0.13039 RFO step: Lambda0=2.049651838D-04 Lambda=-1.28336419D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04057207 RMS(Int)= 0.00104950 Iteration 2 RMS(Cart)= 0.00111387 RMS(Int)= 0.00044847 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00044847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62594 -0.00110 0.00000 0.00807 0.00836 2.63431 R2 2.67848 0.00287 0.00000 0.00011 0.00030 2.67878 R3 2.04949 0.00029 0.00000 -0.00059 -0.00059 2.04890 R4 3.53408 0.00149 0.00000 -0.07856 -0.07860 3.45548 R5 2.07303 -0.00039 0.00000 0.00275 0.00313 2.07617 R6 3.37339 -0.00042 0.00000 0.01020 0.01020 3.38359 R7 2.65647 -0.00326 0.00000 0.00399 0.00383 2.66030 R8 5.00573 0.00131 0.00000 0.11886 0.11865 5.12439 R9 2.58504 0.01357 0.00000 0.01081 0.01081 2.59585 R10 2.08343 -0.00087 0.00000 -0.00367 -0.00337 2.08006 R11 2.05993 -0.00022 0.00000 0.00336 0.00343 2.06336 R12 4.26283 0.00076 0.00000 0.00458 0.00443 4.26726 R13 2.06537 0.00009 0.00000 0.00600 0.00600 2.07136 R14 2.56525 -0.00087 0.00000 0.00084 0.00075 2.56599 R15 2.03126 -0.00001 0.00000 -0.00111 -0.00111 2.03016 R16 2.02928 -0.00035 0.00000 -0.00296 -0.00296 2.02631 R17 4.94309 -0.00049 0.00000 -0.02745 -0.02746 4.91563 R18 2.06948 0.00017 0.00000 0.00138 0.00138 2.07085 R19 4.47518 0.00050 0.00000 0.09455 0.09451 4.56969 R20 1.89410 0.00368 0.00000 0.00681 0.00681 1.90091 R21 1.89487 0.00363 0.00000 0.00655 0.00655 1.90142 A1 2.10080 -0.00017 0.00000 0.00762 0.00758 2.10838 A2 2.10192 0.00013 0.00000 -0.00373 -0.00375 2.09817 A3 2.07088 0.00001 0.00000 -0.00217 -0.00219 2.06869 A4 1.89653 -0.00042 0.00000 0.00643 0.00640 1.90293 A5 2.14811 0.00017 0.00000 -0.01866 -0.01931 2.12880 A6 2.00460 0.00036 0.00000 -0.00375 -0.00401 2.00058 A7 1.75711 0.00009 0.00000 0.00104 0.00116 1.75828 A8 1.91633 -0.00017 0.00000 -0.01133 -0.01184 1.90449 A9 1.86276 0.00054 0.00000 -0.00277 -0.00334 1.85941 A10 2.12317 0.00083 0.00000 0.00640 0.00634 2.12950 A11 2.10809 -0.00057 0.00000 0.00100 0.00020 2.10829 A12 1.63977 -0.00069 0.00000 0.00956 0.00978 1.64954 A13 2.04106 -0.00014 0.00000 0.00153 0.00055 2.04161 A14 1.90219 0.00047 0.00000 -0.00442 -0.00497 1.89722 A15 1.72915 -0.00032 0.00000 0.03147 0.03158 1.76073 A16 1.70468 -0.00027 0.00000 0.01723 0.01761 1.72229 A17 2.07946 -0.00008 0.00000 -0.00755 -0.00745 2.07201 A18 1.70052 0.00034 0.00000 -0.01782 -0.01788 1.68264 A19 2.03985 0.00021 0.00000 -0.00839 -0.00857 2.03128 A20 1.93842 -0.00009 0.00000 -0.01380 -0.01452 1.92390 A21 2.19686 -0.00045 0.00000 0.01965 0.01928 2.21614 A22 1.54952 -0.00022 0.00000 -0.00757 -0.00791 1.54161 A23 2.00005 -0.00007 0.00000 0.05401 0.05354 2.05359 A24 1.34930 -0.00067 0.00000 -0.07102 -0.06988 1.27941 A25 2.12889 0.00028 0.00000 0.00385 0.00369 2.13258 A26 2.15832 0.00004 0.00000 0.00634 0.00481 2.16312 A27 1.40856 -0.00031 0.00000 0.00643 0.00652 1.41508 A28 1.97807 -0.00013 0.00000 -0.00480 -0.00356 1.97451 A29 1.73921 0.00027 0.00000 0.05009 0.05039 1.78961 A30 1.75784 -0.00086 0.00000 -0.08133 -0.08157 1.67627 A31 2.16249 0.00013 0.00000 0.01194 0.01147 2.17396 A32 2.02714 0.00007 0.00000 -0.00375 -0.00359 2.02356 A33 2.08951 -0.00021 0.00000 -0.00668 -0.00652 2.08298 A34 2.09023 0.00017 0.00000 0.00970 0.00844 2.09866 A35 2.09127 0.00022 0.00000 0.01115 0.00989 2.10116 A36 1.99718 -0.00029 0.00000 0.01929 0.01792 2.01510 A37 1.28135 0.00014 0.00000 -0.04920 -0.04914 1.23221 D1 1.20386 -0.00021 0.00000 0.06034 0.06022 1.26407 D2 -0.71282 0.00028 0.00000 0.01027 0.01034 -0.70248 D3 -3.12743 -0.00017 0.00000 0.06365 0.06349 -3.06395 D4 -1.78743 0.00004 0.00000 0.04708 0.04701 -1.74042 D5 2.57908 0.00053 0.00000 -0.00298 -0.00287 2.57622 D6 0.16447 0.00008 0.00000 0.05039 0.05028 0.21475 D7 0.15955 -0.00033 0.00000 -0.04614 -0.04613 0.11342 D8 -2.88496 -0.00025 0.00000 -0.06373 -0.06373 -2.94869 D9 -3.12971 -0.00057 0.00000 -0.03327 -0.03329 3.12018 D10 0.10897 -0.00048 0.00000 -0.05086 -0.05089 0.05808 D11 -1.00315 -0.00031 0.00000 -0.03656 -0.03665 -1.03979 D12 3.09480 -0.00025 0.00000 -0.04278 -0.04295 3.05184 D13 1.12473 -0.00003 0.00000 -0.03918 -0.03952 1.08521 D14 -3.11511 -0.00058 0.00000 -0.03555 -0.03539 3.13269 D15 0.98284 -0.00052 0.00000 -0.04177 -0.04170 0.94114 D16 -0.98723 -0.00030 0.00000 -0.03817 -0.03826 -1.02549 D17 2.43166 -0.00061 0.00000 0.04035 0.03988 2.47154 D18 -1.40565 0.00001 0.00000 -0.00780 -0.00771 -1.41336 D19 0.06080 0.00034 0.00000 0.03332 0.03332 0.09412 D20 2.02442 0.00023 0.00000 0.06620 0.06597 2.09039 D21 0.53797 0.00011 0.00000 0.02383 0.02337 0.56134 D22 -1.84908 0.00025 0.00000 0.01932 0.01934 -1.82974 D23 -1.78316 0.00042 0.00000 0.02007 0.02021 -1.76295 D24 0.18046 0.00031 0.00000 0.05295 0.05286 0.23332 D25 -1.30599 0.00019 0.00000 0.01059 0.01026 -1.29573 D26 2.59015 0.00033 0.00000 0.00607 0.00622 2.59637 D27 1.52117 -0.00037 0.00000 -0.04639 -0.04629 1.47488 D28 -2.79839 -0.00048 0.00000 -0.01351 -0.01365 -2.81204 D29 1.99834 -0.00060 0.00000 -0.05588 -0.05624 1.94210 D30 -0.38871 -0.00046 0.00000 -0.06039 -0.06028 -0.44899 D31 0.85140 -0.00038 0.00000 -0.04243 -0.04235 0.80905 D32 3.03211 -0.00020 0.00000 -0.02629 -0.02566 3.00645 D33 -1.32968 -0.00061 0.00000 -0.06426 -0.06544 -1.39512 D34 3.02865 0.00039 0.00000 -0.03235 -0.03240 2.99626 D35 -1.07382 0.00057 0.00000 -0.01621 -0.01571 -1.08953 D36 0.84757 0.00016 0.00000 -0.05418 -0.05549 0.79209 D37 2.85246 0.00031 0.00000 0.07866 0.07863 2.93110 D38 0.21231 0.00016 0.00000 -0.01646 -0.01679 0.19553 D39 0.89025 -0.00014 0.00000 0.07329 0.07371 0.96397 D40 -1.74990 -0.00030 0.00000 -0.02184 -0.02171 -1.77160 D41 -0.44591 0.00103 0.00000 0.14262 0.14267 -0.30325 D42 -3.08606 0.00088 0.00000 0.04750 0.04724 -3.03882 D43 2.18560 -0.00040 0.00000 -0.02386 -0.02334 2.16226 D44 -0.98031 0.00057 0.00000 0.06110 0.06063 -0.91969 D45 2.06091 0.00050 0.00000 0.07949 0.07899 2.13990 D46 -3.04888 0.00073 0.00000 -0.00073 -0.00070 -3.04958 D47 -0.00765 0.00066 0.00000 0.01766 0.01765 0.01001 D48 0.30858 -0.00040 0.00000 -0.03224 -0.03224 0.27634 D49 -2.93338 -0.00048 0.00000 -0.01385 -0.01388 -2.94726 D50 -1.37987 0.00083 0.00000 0.06208 0.06261 -1.31727 D51 1.66136 0.00076 0.00000 0.08047 0.08096 1.74232 Item Value Threshold Converged? Maximum Force 0.013568 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.176381 0.001800 NO RMS Displacement 0.040734 0.001200 NO Predicted change in Energy=-6.499468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164030 1.477565 0.047630 2 6 0 -3.370695 0.203009 -0.477795 3 6 0 -1.070466 -0.677955 0.475722 4 6 0 -2.437318 -1.011928 0.520391 5 6 0 -0.893058 1.669308 -0.870475 6 6 0 -1.918772 2.135652 -0.112693 7 1 0 -3.908816 1.928859 0.693529 8 1 0 -2.763785 -1.948354 0.063522 9 1 0 0.064118 2.156229 -0.899991 10 1 0 -1.775997 3.043507 0.484214 11 7 0 -0.185833 -1.338442 -0.341673 12 1 0 0.737918 -0.969518 -0.491525 13 1 0 -0.521309 -1.966469 -1.052624 14 1 0 -2.987469 -0.088258 -1.465396 15 1 0 -0.996269 0.898096 -1.608283 16 1 0 -2.944347 -0.861600 1.480493 17 1 0 -0.650060 0.069271 1.166011 18 17 0 -5.038436 -0.420545 -0.288632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394014 0.000000 3 C 3.035217 2.641277 0.000000 4 C 2.636132 1.828563 1.407770 0.000000 5 C 2.457029 2.905669 2.711709 3.392385 0.000000 6 C 1.417549 2.444685 2.997039 3.252221 1.357866 7 H 1.084231 2.154097 3.859941 3.292949 3.407091 8 H 3.449257 2.299941 2.156653 1.091881 4.178451 9 H 3.432128 3.973821 3.348502 4.279238 1.074313 10 H 2.137618 3.396608 3.787760 4.109161 2.122071 11 N 4.117173 3.540896 1.373665 2.432890 3.134703 12 H 4.637252 4.272670 2.071432 3.332851 3.125235 13 H 4.478382 3.627129 2.073086 2.656429 3.659269 14 H 2.184542 1.098660 2.791161 2.258137 2.798129 15 H 2.788731 2.720119 2.613909 3.202509 1.072278 16 H 2.751919 2.269374 2.134179 1.096117 4.017504 17 H 3.090973 3.181484 1.100721 2.186345 2.601239 18 Cl 2.688735 1.790521 4.049109 2.787485 4.678695 6 7 8 9 10 6 C 0.000000 7 H 2.157088 0.000000 8 H 4.174231 4.091550 0.000000 9 H 2.133569 4.286631 5.076711 0.000000 10 H 1.095848 2.415609 5.106014 2.467653 0.000000 11 N 3.889067 5.060386 2.679928 3.547805 4.734151 12 H 4.104095 5.603310 3.678060 3.223530 4.834895 13 H 4.434385 5.449572 2.504957 4.166852 5.388503 14 H 2.813839 3.094931 2.418177 3.830089 3.882859 15 H 2.149266 3.852757 3.744506 1.791367 3.096661 16 H 3.545923 3.055516 1.794838 4.881072 4.196126 17 H 2.741286 3.781640 3.123160 3.022219 3.252485 18 Cl 4.037004 2.785746 2.762653 5.748876 4.820835 11 12 13 14 15 11 N 0.000000 12 H 1.005920 0.000000 13 H 1.006187 1.701292 0.000000 14 H 3.267243 3.950133 3.127299 0.000000 15 H 2.695034 2.782541 2.956362 2.226699 0.000000 16 H 3.340220 4.178466 3.675395 3.046010 4.053650 17 H 2.114302 2.398539 3.013827 3.523152 2.916079 18 Cl 4.938938 5.805929 4.835081 2.387814 4.451900 16 17 18 16 H 0.000000 17 H 2.495832 0.000000 18 Cl 2.776606 4.649059 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.494451 1.374079 0.323236 2 6 0 -0.787477 0.169961 -0.315131 3 6 0 1.421860 -0.965351 0.582781 4 6 0 0.033066 -1.195713 0.582246 5 6 0 1.800736 1.469808 -0.548512 6 6 0 0.799741 1.945809 0.235855 7 1 0 -1.214487 1.823269 0.998020 8 1 0 -0.355042 -2.060759 0.040700 9 1 0 2.792400 1.882298 -0.524007 10 1 0 1.000021 2.784398 0.912273 11 7 0 2.268582 -1.618110 -0.279728 12 1 0 3.220165 -1.309737 -0.385891 13 1 0 1.899429 -2.153980 -1.047179 14 1 0 -0.409617 -0.062626 -1.320207 15 1 0 1.652790 0.776186 -1.352740 16 1 0 -0.478395 -1.091176 1.546068 17 1 0 1.885082 -0.315827 1.341154 18 17 0 -2.500780 -0.337461 -0.200761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3059518 1.1735012 0.8523306 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2745600279 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000625 0.001189 0.006151 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.882113282962E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0032 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 -0.000668703 -0.000479788 -0.000033902 2 6 -0.000741017 0.000674757 -0.000513334 3 6 -0.001334302 -0.001452898 0.000875639 4 6 0.002150172 0.000383434 0.000335366 5 6 -0.000682701 0.001088270 0.000399402 6 6 0.001391472 -0.000289721 -0.000433292 7 1 0.000152672 -0.000173799 0.000386130 8 1 -0.000185394 -0.000241492 0.000228110 9 1 0.000031533 -0.000163113 0.000198953 10 1 -0.000167186 0.000324871 -0.000406389 11 7 -0.000496206 -0.000233599 0.000909467 12 1 0.000553747 0.000459596 -0.000581311 13 1 0.000035466 -0.000309117 -0.000776007 14 1 0.000246512 0.000187122 -0.000193934 15 1 0.000027532 -0.000263344 0.000401261 16 1 -0.000004560 0.000217276 0.000025873 17 1 -0.000374021 0.000273789 -0.000679636 18 17 0.000064984 -0.000002243 -0.000142394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150172 RMS 0.000608802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612307 RMS 0.000270047 Search for a saddle point. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05745 0.00143 0.00230 0.00450 0.00713 Eigenvalues --- 0.00856 0.01001 0.01349 0.01470 0.01735 Eigenvalues --- 0.02001 0.02016 0.02319 0.02789 0.02933 Eigenvalues --- 0.03279 0.03924 0.04473 0.04976 0.05337 Eigenvalues --- 0.05410 0.06080 0.06626 0.08099 0.09112 Eigenvalues --- 0.09261 0.10397 0.10834 0.11336 0.12768 Eigenvalues --- 0.13128 0.16631 0.21972 0.22779 0.24693 Eigenvalues --- 0.25797 0.26276 0.27104 0.27332 0.27597 Eigenvalues --- 0.28081 0.28716 0.29096 0.39308 0.48726 Eigenvalues --- 0.60586 0.61716 0.67650 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 A37 1 0.60818 0.30715 0.22476 0.22053 0.19533 D28 D17 R12 D26 A21 1 -0.19449 -0.18949 0.15255 0.13543 -0.12739 RFO step: Lambda0=2.095087395D-05 Lambda=-2.61477639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03906640 RMS(Int)= 0.00072713 Iteration 2 RMS(Cart)= 0.00075602 RMS(Int)= 0.00029517 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.00028 0.00000 0.00578 0.00597 2.64027 R2 2.67878 0.00055 0.00000 -0.00164 -0.00159 2.67719 R3 2.04890 0.00005 0.00000 -0.00085 -0.00085 2.04805 R4 3.45548 0.00059 0.00000 -0.04639 -0.04653 3.40895 R5 2.07617 0.00001 0.00000 0.00359 0.00386 2.08002 R6 3.38359 -0.00007 0.00000 0.00719 0.00719 3.39078 R7 2.66030 -0.00161 0.00000 0.00608 0.00605 2.66635 R8 5.12439 0.00030 0.00000 0.09933 0.09915 5.22354 R9 2.59585 0.00037 0.00000 -0.01421 -0.01421 2.58165 R10 2.08006 -0.00018 0.00000 0.00123 0.00152 2.08158 R11 2.06336 0.00009 0.00000 0.00342 0.00352 2.06688 R12 4.26726 0.00024 0.00000 -0.00276 -0.00288 4.26438 R13 2.07136 0.00005 0.00000 0.00365 0.00365 2.07502 R14 2.56599 -0.00103 0.00000 -0.00147 -0.00160 2.56440 R15 2.03016 -0.00005 0.00000 -0.00095 -0.00095 2.02921 R16 2.02631 -0.00009 0.00000 -0.00145 -0.00145 2.02486 R17 4.91563 -0.00024 0.00000 -0.01959 -0.01958 4.89605 R18 2.07085 0.00003 0.00000 0.00083 0.00083 2.07168 R19 4.56969 0.00022 0.00000 0.06512 0.06517 4.63486 R20 1.90091 0.00076 0.00000 0.00068 0.00068 1.90159 R21 1.90142 0.00073 0.00000 0.00028 0.00028 1.90170 A1 2.10838 -0.00014 0.00000 0.00508 0.00507 2.11345 A2 2.09817 0.00008 0.00000 -0.00318 -0.00321 2.09496 A3 2.06869 0.00005 0.00000 -0.00081 -0.00083 2.06786 A4 1.90293 -0.00005 0.00000 0.00410 0.00392 1.90684 A5 2.12880 0.00004 0.00000 -0.01213 -0.01210 2.11671 A6 2.00058 0.00000 0.00000 -0.00296 -0.00304 1.99754 A7 1.75828 0.00010 0.00000 -0.00103 -0.00095 1.75732 A8 1.90449 0.00007 0.00000 -0.00260 -0.00275 1.90174 A9 1.85941 0.00005 0.00000 -0.00716 -0.00771 1.85170 A10 2.12950 0.00004 0.00000 -0.00084 -0.00083 2.12867 A11 2.10829 -0.00017 0.00000 -0.00435 -0.00482 2.10347 A12 1.64954 -0.00008 0.00000 0.01712 0.01729 1.66683 A13 2.04161 0.00015 0.00000 0.00922 0.00861 2.05022 A14 1.89722 0.00013 0.00000 -0.00533 -0.00578 1.89144 A15 1.76073 -0.00011 0.00000 0.01752 0.01757 1.77830 A16 1.72229 -0.00005 0.00000 0.01348 0.01374 1.73602 A17 2.07201 -0.00001 0.00000 -0.00505 -0.00485 2.06716 A18 1.68264 0.00003 0.00000 -0.02366 -0.02385 1.65879 A19 2.03128 0.00001 0.00000 -0.00559 -0.00559 2.02569 A20 1.92390 0.00002 0.00000 -0.00720 -0.00755 1.91635 A21 2.21614 -0.00005 0.00000 0.01788 0.01750 2.23365 A22 1.54161 0.00017 0.00000 0.00242 0.00201 1.54362 A23 2.05359 -0.00010 0.00000 0.04618 0.04593 2.09952 A24 1.27941 -0.00033 0.00000 -0.05993 -0.05921 1.22021 A25 2.13258 -0.00002 0.00000 -0.00063 -0.00095 2.13164 A26 2.16312 -0.00002 0.00000 0.00262 0.00181 2.16493 A27 1.41508 0.00010 0.00000 0.01758 0.01761 1.43269 A28 1.97451 0.00007 0.00000 0.00011 0.00115 1.97566 A29 1.78961 0.00001 0.00000 0.04148 0.04178 1.83139 A30 1.67627 -0.00035 0.00000 -0.07093 -0.07124 1.60503 A31 2.17396 -0.00007 0.00000 0.00694 0.00663 2.18059 A32 2.02356 0.00005 0.00000 -0.00332 -0.00323 2.02033 A33 2.08298 0.00002 0.00000 -0.00266 -0.00254 2.08044 A34 2.09866 -0.00008 0.00000 0.00593 0.00566 2.10433 A35 2.10116 0.00029 0.00000 0.00826 0.00799 2.10914 A36 2.01510 -0.00031 0.00000 0.00039 0.00010 2.01520 A37 1.23221 0.00010 0.00000 -0.03365 -0.03364 1.19857 D1 1.26407 -0.00008 0.00000 0.04985 0.04960 1.31367 D2 -0.70248 0.00017 0.00000 0.02544 0.02537 -0.67711 D3 -3.06395 0.00000 0.00000 0.04953 0.04920 -3.01475 D4 -1.74042 0.00002 0.00000 0.04060 0.04057 -1.69985 D5 2.57622 0.00027 0.00000 0.01620 0.01635 2.59256 D6 0.21475 0.00010 0.00000 0.04028 0.04017 0.25492 D7 0.11342 -0.00008 0.00000 -0.03992 -0.03976 0.07366 D8 -2.94869 -0.00013 0.00000 -0.05385 -0.05360 -3.00228 D9 3.12018 -0.00018 0.00000 -0.03102 -0.03106 3.08912 D10 0.05808 -0.00023 0.00000 -0.04495 -0.04490 0.01317 D11 -1.03979 -0.00013 0.00000 -0.04422 -0.04439 -1.08418 D12 3.05184 -0.00013 0.00000 -0.04552 -0.04571 3.00613 D13 1.08521 -0.00010 0.00000 -0.04595 -0.04620 1.03901 D14 3.13269 -0.00016 0.00000 -0.04207 -0.04210 3.09059 D15 0.94114 -0.00015 0.00000 -0.04337 -0.04342 0.89771 D16 -1.02549 -0.00013 0.00000 -0.04379 -0.04391 -1.06940 D17 2.47154 -0.00014 0.00000 0.02700 0.02644 2.49798 D18 -1.41336 -0.00001 0.00000 0.00420 0.00392 -1.40944 D19 0.09412 0.00017 0.00000 0.04149 0.04134 0.13546 D20 2.09039 0.00012 0.00000 0.05707 0.05675 2.14714 D21 0.56134 0.00011 0.00000 0.03085 0.03037 0.59171 D22 -1.82974 0.00014 0.00000 0.03128 0.03111 -1.79863 D23 -1.76295 0.00021 0.00000 0.02531 0.02535 -1.73760 D24 0.23332 0.00016 0.00000 0.04089 0.04076 0.27408 D25 -1.29573 0.00015 0.00000 0.01467 0.01438 -1.28135 D26 2.59637 0.00018 0.00000 0.01510 0.01513 2.61149 D27 1.47488 -0.00012 0.00000 -0.02634 -0.02622 1.44866 D28 -2.81204 -0.00017 0.00000 -0.01076 -0.01081 -2.82284 D29 1.94210 -0.00018 0.00000 -0.03698 -0.03719 1.90491 D30 -0.44899 -0.00014 0.00000 -0.03656 -0.03644 -0.48543 D31 0.80905 -0.00005 0.00000 -0.04791 -0.04799 0.76106 D32 3.00645 0.00001 0.00000 -0.03127 -0.03064 2.97581 D33 -1.39512 -0.00004 0.00000 -0.06514 -0.06590 -1.46102 D34 2.99626 -0.00001 0.00000 -0.04384 -0.04404 2.95222 D35 -1.08953 0.00004 0.00000 -0.02720 -0.02669 -1.11622 D36 0.79209 -0.00001 0.00000 -0.06107 -0.06195 0.73014 D37 2.93110 -0.00034 0.00000 -0.02102 -0.02126 2.90984 D38 0.19553 0.00002 0.00000 -0.06252 -0.06281 0.13271 D39 0.96397 -0.00036 0.00000 -0.02409 -0.02382 0.94015 D40 -1.77160 0.00000 0.00000 -0.06558 -0.06537 -1.83697 D41 -0.30325 -0.00004 0.00000 0.02807 0.02812 -0.27512 D42 -3.03882 0.00032 0.00000 -0.01342 -0.01343 -3.05225 D43 2.16226 -0.00022 0.00000 -0.03419 -0.03385 2.12841 D44 -0.91969 0.00015 0.00000 0.05095 0.05076 -0.86892 D45 2.13990 0.00021 0.00000 0.06531 0.06503 2.20493 D46 -3.04958 0.00016 0.00000 -0.00762 -0.00743 -3.05701 D47 0.01001 0.00021 0.00000 0.00674 0.00684 0.01685 D48 0.27634 -0.00013 0.00000 -0.02243 -0.02228 0.25406 D49 -2.94726 -0.00008 0.00000 -0.00807 -0.00801 -2.95527 D50 -1.31727 0.00023 0.00000 0.05225 0.05275 -1.26452 D51 1.74232 0.00029 0.00000 0.06661 0.06702 1.80934 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.160184 0.001800 NO RMS Displacement 0.039079 0.001200 NO Predicted change in Energy=-1.354157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153047 1.467885 0.058502 2 6 0 -3.340999 0.190338 -0.475013 3 6 0 -1.069458 -0.702707 0.469489 4 6 0 -2.445007 -1.011242 0.528783 5 6 0 -0.883030 1.715813 -0.855911 6 6 0 -1.929361 2.160393 -0.114937 7 1 0 -3.901446 1.897335 0.714284 8 1 0 -2.785024 -1.959307 0.102358 9 1 0 0.052747 2.240994 -0.895621 10 1 0 -1.825788 3.093656 0.450868 11 7 0 -0.213161 -1.372040 -0.358224 12 1 0 0.710900 -1.015251 -0.535448 13 1 0 -0.559541 -2.031341 -1.035024 14 1 0 -2.943338 -0.079634 -1.465227 15 1 0 -0.946693 0.912857 -1.562554 16 1 0 -2.936395 -0.840903 1.495861 17 1 0 -0.640157 0.068230 1.128815 18 17 0 -5.015826 -0.436652 -0.328575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 3.036728 2.617157 0.000000 4 C 2.620793 1.803941 1.410972 0.000000 5 C 2.459796 2.917836 2.764178 3.434236 0.000000 6 C 1.416706 2.450203 3.046034 3.277123 1.357020 7 H 1.083780 2.154616 3.852311 3.258136 3.407242 8 H 3.447175 2.294219 2.158008 1.093745 4.247631 9 H 3.432953 3.987432 3.433401 4.341053 1.073812 10 H 2.135111 3.403289 3.871014 4.152071 2.120122 11 N 4.108742 3.498290 1.366148 2.428599 3.198633 12 H 4.631288 4.227881 2.068153 3.330518 3.178368 13 H 4.490730 3.603606 2.070952 2.653502 3.765354 14 H 2.181867 1.100701 2.764556 2.256614 2.799958 15 H 2.793543 2.727174 2.598907 3.212599 1.071511 16 H 2.728266 2.260864 2.134944 1.098051 4.035335 17 H 3.069074 3.143520 1.101523 2.186956 2.590879 18 Cl 2.692031 1.794326 4.035035 2.770258 4.689476 6 7 8 9 10 6 C 0.000000 7 H 2.155441 0.000000 8 H 4.213230 4.061348 0.000000 9 H 2.131834 4.283169 5.166376 0.000000 10 H 1.096286 2.410171 5.155001 2.463526 0.000000 11 N 3.934795 5.044059 2.677966 3.662447 4.816392 12 H 4.151207 5.596314 3.676891 3.341560 4.928562 13 H 4.504842 5.446366 2.500320 4.318238 5.484237 14 H 2.805202 3.094616 2.452664 3.832270 3.871707 15 H 2.148855 3.857948 3.794829 1.790986 3.095572 16 H 3.551980 3.006682 1.793207 4.914493 4.219740 17 H 2.754289 3.762109 3.124896 3.049485 3.319418 18 Cl 4.039375 2.788708 2.735079 5.760361 4.821509 11 12 13 14 15 11 N 0.000000 12 H 1.006278 0.000000 13 H 1.006338 1.701774 0.000000 14 H 3.217085 3.885013 3.110743 0.000000 15 H 2.685001 2.742291 3.016036 2.231839 0.000000 16 H 3.337025 4.178441 3.670416 3.057388 4.048270 17 H 2.113761 2.401886 3.016106 3.472112 2.837398 18 Cl 4.892997 5.759597 4.785454 2.390532 4.461135 16 17 18 16 H 0.000000 17 H 2.496788 0.000000 18 Cl 2.795714 4.639544 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.470685 1.375352 0.335275 2 6 0 -0.763688 0.166410 -0.300885 3 6 0 1.407495 -0.998110 0.581930 4 6 0 0.009414 -1.186633 0.607844 5 6 0 1.824186 1.492420 -0.542483 6 6 0 0.811550 1.967744 0.225721 7 1 0 -1.186795 1.815929 1.019130 8 1 0 -0.407360 -2.063482 0.104145 9 1 0 2.803127 1.933640 -0.533999 10 1 0 0.989684 2.839812 0.865728 11 7 0 2.212150 -1.672704 -0.292035 12 1 0 3.166359 -1.386623 -0.434296 13 1 0 1.817831 -2.242272 -1.021980 14 1 0 -0.378434 -0.057841 -1.307282 15 1 0 1.699163 0.757432 -1.312092 16 1 0 -0.477687 -1.051098 1.582564 17 1 0 1.894491 -0.323698 1.303980 18 17 0 -2.489121 -0.318587 -0.215651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2465188 1.1890675 0.8531253 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1615604331 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001031 0.000404 0.005693 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.881595212524E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0032 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 -0.000832212 -0.000572549 -0.000353439 2 6 0.000138932 0.000332380 0.000107454 3 6 -0.003795626 0.001678471 0.001980004 4 6 0.001108483 -0.000282820 0.000614123 5 6 -0.000042357 -0.000025365 -0.000154250 6 6 0.000393505 0.000115413 0.000036090 7 1 -0.000052129 0.000021911 0.000019454 8 1 0.000026509 -0.000057320 0.000306823 9 1 0.000157390 -0.000111106 0.000066307 10 1 0.000084681 0.000010184 0.000032694 11 7 0.002268379 -0.001385683 -0.001373023 12 1 0.000959266 0.000088144 -0.000087128 13 1 -0.000279285 -0.000364577 -0.000845765 14 1 -0.000315260 0.000171613 0.000082628 15 1 0.000019698 0.000118112 0.000081688 16 1 -0.000006952 0.000025626 -0.000119432 17 1 0.000019992 -0.000013547 -0.000234656 18 17 0.000146986 0.000251115 -0.000159574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795626 RMS 0.000812111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004059457 RMS 0.000437991 Search for a saddle point. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05647 0.00209 0.00281 0.00454 0.00568 Eigenvalues --- 0.00806 0.00868 0.01270 0.01464 0.01734 Eigenvalues --- 0.01962 0.02006 0.02306 0.02777 0.02947 Eigenvalues --- 0.03262 0.03918 0.04448 0.04978 0.05323 Eigenvalues --- 0.05390 0.06070 0.06592 0.08047 0.09077 Eigenvalues --- 0.09192 0.10364 0.10822 0.11322 0.12752 Eigenvalues --- 0.13108 0.16624 0.21907 0.22602 0.24613 Eigenvalues --- 0.25794 0.26268 0.27095 0.27323 0.27595 Eigenvalues --- 0.28077 0.28715 0.29039 0.39226 0.48686 Eigenvalues --- 0.60573 0.61703 0.67538 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D5 A37 1 -0.61102 -0.30884 -0.23135 -0.22874 -0.19259 D17 D28 R12 D26 R17 1 0.19015 0.18873 -0.15412 -0.13099 -0.12757 RFO step: Lambda0=4.204433744D-06 Lambda=-1.18122112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286719 RMS(Int)= 0.00016908 Iteration 2 RMS(Cart)= 0.00014412 RMS(Int)= 0.00006948 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64027 -0.00050 0.00000 -0.00177 -0.00177 2.63850 R2 2.67719 0.00054 0.00000 0.00128 0.00129 2.67848 R3 2.04805 0.00006 0.00000 0.00052 0.00052 2.04856 R4 3.40895 0.00047 0.00000 0.01434 0.01434 3.42329 R5 2.08002 -0.00026 0.00000 -0.00160 -0.00160 2.07842 R6 3.39078 -0.00024 0.00000 -0.00356 -0.00356 3.38722 R7 2.66635 -0.00070 0.00000 -0.00411 -0.00412 2.66223 R8 5.22354 -0.00003 0.00000 -0.03820 -0.03818 5.18536 R9 2.58165 0.00406 0.00000 0.01202 0.01202 2.59366 R10 2.08158 -0.00013 0.00000 -0.00157 -0.00157 2.08001 R11 2.06688 -0.00011 0.00000 -0.00105 -0.00105 2.06583 R12 4.26438 0.00005 0.00000 0.00841 0.00841 4.27279 R13 2.07502 -0.00010 0.00000 -0.00120 -0.00120 2.07381 R14 2.56440 0.00004 0.00000 0.00092 0.00093 2.56532 R15 2.02921 0.00008 0.00000 0.00056 0.00056 2.02977 R16 2.02486 -0.00014 0.00000 -0.00009 -0.00009 2.02477 R17 4.89605 -0.00011 0.00000 -0.00990 -0.00992 4.88613 R18 2.07168 0.00003 0.00000 -0.00011 -0.00011 2.07157 R19 4.63486 0.00013 0.00000 0.00659 0.00659 4.64146 R20 1.90159 0.00093 0.00000 0.00173 0.00173 1.90332 R21 1.90170 0.00090 0.00000 0.00178 0.00178 1.90348 A1 2.11345 -0.00009 0.00000 -0.00183 -0.00187 2.11158 A2 2.09496 0.00003 0.00000 0.00114 0.00116 2.09611 A3 2.06786 0.00005 0.00000 -0.00004 -0.00003 2.06783 A4 1.90684 0.00010 0.00000 -0.00255 -0.00254 1.90431 A5 2.11671 0.00009 0.00000 0.00174 0.00172 2.11843 A6 1.99754 -0.00018 0.00000 0.00065 0.00066 1.99820 A7 1.75732 0.00023 0.00000 0.00227 0.00226 1.75959 A8 1.90174 -0.00007 0.00000 -0.00056 -0.00057 1.90117 A9 1.85170 0.00025 0.00000 0.00642 0.00638 1.85809 A10 2.12867 0.00035 0.00000 0.00208 0.00206 2.13074 A11 2.10347 -0.00007 0.00000 0.00389 0.00380 2.10726 A12 1.66683 -0.00031 0.00000 -0.00203 -0.00201 1.66482 A13 2.05022 -0.00028 0.00000 -0.00675 -0.00682 2.04340 A14 1.89144 -0.00006 0.00000 -0.00234 -0.00234 1.88911 A15 1.77830 0.00003 0.00000 -0.00207 -0.00207 1.77623 A16 1.73602 0.00002 0.00000 -0.00381 -0.00381 1.73222 A17 2.06716 0.00004 0.00000 0.00309 0.00310 2.07025 A18 1.65879 -0.00001 0.00000 -0.00182 -0.00181 1.65698 A19 2.02569 0.00004 0.00000 0.00285 0.00283 2.02851 A20 1.91635 -0.00008 0.00000 0.00001 0.00000 1.91635 A21 2.23365 -0.00005 0.00000 -0.00508 -0.00507 2.22857 A22 1.54362 -0.00005 0.00000 0.00140 0.00138 1.54500 A23 2.09952 -0.00006 0.00000 -0.01721 -0.01723 2.08228 A24 1.22021 0.00002 0.00000 0.01793 0.01799 1.23820 A25 2.13164 0.00005 0.00000 0.00019 0.00015 2.13178 A26 2.16493 0.00001 0.00000 -0.00091 -0.00101 2.16392 A27 1.43269 -0.00005 0.00000 0.00227 0.00228 1.43497 A28 1.97566 -0.00004 0.00000 0.00026 0.00040 1.97605 A29 1.83139 -0.00003 0.00000 -0.02083 -0.02084 1.81055 A30 1.60503 -0.00001 0.00000 0.02054 0.02056 1.62559 A31 2.18059 0.00003 0.00000 -0.00143 -0.00147 2.17912 A32 2.02033 0.00005 0.00000 0.00132 0.00134 2.02167 A33 2.08044 -0.00008 0.00000 -0.00005 -0.00003 2.08041 A34 2.10433 0.00017 0.00000 -0.00590 -0.00626 2.09806 A35 2.10914 -0.00002 0.00000 -0.00659 -0.00695 2.10219 A36 2.01520 -0.00015 0.00000 -0.00270 -0.00309 2.01211 A37 1.19857 0.00014 0.00000 0.00143 0.00143 1.20000 D1 1.31367 -0.00021 0.00000 -0.01729 -0.01728 1.29639 D2 -0.67711 -0.00019 0.00000 -0.01374 -0.01373 -0.69083 D3 -3.01475 0.00004 0.00000 -0.01573 -0.01572 -3.03047 D4 -1.69985 -0.00009 0.00000 -0.01062 -0.01061 -1.71046 D5 2.59256 -0.00007 0.00000 -0.00707 -0.00707 2.58550 D6 0.25492 0.00016 0.00000 -0.00906 -0.00906 0.24587 D7 0.07366 0.00011 0.00000 0.01706 0.01706 0.09072 D8 -3.00228 0.00016 0.00000 0.01982 0.01981 -2.98247 D9 3.08912 -0.00001 0.00000 0.01058 0.01059 3.09970 D10 0.01317 0.00004 0.00000 0.01334 0.01334 0.02652 D11 -1.08418 -0.00006 0.00000 -0.00064 -0.00062 -1.08480 D12 3.00613 -0.00010 0.00000 -0.00192 -0.00191 3.00422 D13 1.03901 -0.00003 0.00000 -0.00024 -0.00023 1.03878 D14 3.09059 -0.00002 0.00000 -0.00147 -0.00146 3.08913 D15 0.89771 -0.00006 0.00000 -0.00275 -0.00275 0.89496 D16 -1.06940 0.00001 0.00000 -0.00107 -0.00107 -1.07047 D17 2.49798 0.00002 0.00000 -0.00422 -0.00422 2.49376 D18 -1.40944 -0.00025 0.00000 -0.00191 -0.00190 -1.41134 D19 0.13546 0.00000 0.00000 0.00348 0.00347 0.13894 D20 2.14714 0.00002 0.00000 0.00095 0.00095 2.14809 D21 0.59171 -0.00005 0.00000 0.00200 0.00200 0.59371 D22 -1.79863 0.00000 0.00000 0.00817 0.00818 -1.79045 D23 -1.73760 0.00004 0.00000 0.00027 0.00025 -1.73735 D24 0.27408 0.00006 0.00000 -0.00225 -0.00228 0.27180 D25 -1.28135 -0.00001 0.00000 -0.00121 -0.00122 -1.28257 D26 2.61149 0.00004 0.00000 0.00496 0.00495 2.61645 D27 1.44866 0.00008 0.00000 0.02165 0.02168 1.47034 D28 -2.82284 0.00010 0.00000 0.01912 0.01915 -2.80370 D29 1.90491 0.00003 0.00000 0.02017 0.02020 1.92511 D30 -0.48543 0.00008 0.00000 0.02634 0.02638 -0.45905 D31 0.76106 -0.00013 0.00000 -0.00016 -0.00015 0.76091 D32 2.97581 -0.00013 0.00000 -0.00589 -0.00581 2.97000 D33 -1.46102 -0.00016 0.00000 0.00714 0.00705 -1.45397 D34 2.95222 0.00020 0.00000 0.00334 0.00332 2.95554 D35 -1.11622 0.00020 0.00000 -0.00240 -0.00233 -1.11856 D36 0.73014 0.00018 0.00000 0.01063 0.01052 0.74066 D37 2.90984 0.00022 0.00000 0.00404 0.00405 2.91389 D38 0.13271 0.00025 0.00000 0.05356 0.05348 0.18620 D39 0.94015 0.00000 0.00000 -0.00319 -0.00315 0.93700 D40 -1.83697 0.00003 0.00000 0.04633 0.04628 -1.79069 D41 -0.27512 0.00018 0.00000 -0.01646 -0.01638 -0.29150 D42 -3.05225 0.00021 0.00000 0.03306 0.03305 -3.01919 D43 2.12841 0.00000 0.00000 -0.00277 -0.00276 2.12565 D44 -0.86892 0.00004 0.00000 -0.01414 -0.01416 -0.88308 D45 2.20493 0.00000 0.00000 -0.01694 -0.01696 2.18797 D46 -3.05701 0.00014 0.00000 0.00626 0.00626 -3.05075 D47 0.01685 0.00009 0.00000 0.00346 0.00346 0.02031 D48 0.25406 0.00002 0.00000 0.00981 0.00980 0.26386 D49 -2.95527 -0.00002 0.00000 0.00700 0.00700 -2.94827 D50 -1.26452 0.00007 0.00000 -0.01695 -0.01696 -1.28147 D51 1.80934 0.00002 0.00000 -0.01976 -0.01975 1.78959 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.062445 0.001800 NO RMS Displacement 0.012889 0.001200 NO Predicted change in Energy=-5.817778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.159303 1.468601 0.049399 2 6 0 -3.346680 0.189372 -0.477796 3 6 0 -1.070057 -0.695012 0.470145 4 6 0 -2.441961 -1.008372 0.536366 5 6 0 -0.882893 1.701427 -0.853276 6 6 0 -1.928059 2.151678 -0.113184 7 1 0 -3.910969 1.905094 0.697198 8 1 0 -2.782859 -1.958491 0.116697 9 1 0 0.060450 2.214288 -0.881259 10 1 0 -1.816433 3.078472 0.461541 11 7 0 -0.207811 -1.367837 -0.359082 12 1 0 0.714694 -1.003515 -0.534281 13 1 0 -0.561751 -1.998296 -1.060407 14 1 0 -2.948891 -0.086980 -1.465252 15 1 0 -0.954779 0.909744 -1.571678 16 1 0 -2.934098 -0.830157 1.500918 17 1 0 -0.634279 0.066709 1.134526 18 17 0 -5.018946 -0.438300 -0.328149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396235 0.000000 3 C 3.036972 2.619874 0.000000 4 C 2.624331 1.811528 1.408794 0.000000 5 C 2.459893 2.915054 2.743974 3.421229 0.000000 6 C 1.417388 2.448688 3.029865 3.266791 1.357510 7 H 1.084053 2.154701 3.857834 3.266824 3.408034 8 H 3.448363 2.298833 2.157545 1.093189 4.236239 9 H 3.433509 3.983917 3.401229 4.319405 1.074106 10 H 2.136550 3.401604 3.846600 4.135115 2.120494 11 N 4.113824 3.505922 1.372508 2.433612 3.181249 12 H 4.632483 4.233311 2.071082 3.333283 3.157649 13 H 4.471949 3.589033 2.073528 2.657974 3.719407 14 H 2.181347 1.099852 2.765046 2.261066 2.800225 15 H 2.792873 2.727032 2.599533 3.214767 1.071462 16 H 2.727987 2.263840 2.134340 1.097415 4.019775 17 H 3.085215 3.157807 1.100692 2.186620 2.585627 18 Cl 2.690183 1.792440 4.036942 2.777269 4.686270 6 7 8 9 10 6 C 0.000000 7 H 2.156259 0.000000 8 H 4.204405 4.066560 0.000000 9 H 2.132611 4.284775 5.147078 0.000000 10 H 1.096228 2.412349 5.140418 2.464268 0.000000 11 N 3.925138 5.053829 2.684419 3.629911 4.799037 12 H 4.137234 5.601188 3.683562 3.301920 4.905189 13 H 4.470606 5.435338 2.514057 4.262052 5.446479 14 H 2.807450 3.093565 2.456152 3.833146 3.874929 15 H 2.148692 3.857146 3.797270 1.791424 3.095126 16 H 3.536775 3.013609 1.792228 4.889860 4.196053 17 H 2.752770 3.782541 3.123109 3.026241 3.304711 18 Cl 4.038289 2.787552 2.740247 5.756945 4.821554 11 12 13 14 15 11 N 0.000000 12 H 1.007195 0.000000 13 H 1.007278 1.701679 0.000000 14 H 3.221447 3.889550 3.084715 0.000000 15 H 2.686210 2.742971 2.978686 2.231875 0.000000 16 H 3.343851 4.181600 3.681436 3.057891 4.047938 17 H 2.114394 2.397921 3.014505 3.484235 2.852537 18 Cl 4.900205 5.765118 4.778743 2.387793 4.458816 16 17 18 16 H 0.000000 17 H 2.495552 0.000000 18 Cl 2.801005 4.649705 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.478153 1.377247 0.326859 2 6 0 -0.768958 0.165715 -0.303296 3 6 0 1.410605 -0.987201 0.582159 4 6 0 0.016011 -1.183944 0.615332 5 6 0 1.820928 1.482237 -0.541632 6 6 0 0.809516 1.961109 0.226848 7 1 0 -1.197231 1.824254 1.003825 8 1 0 -0.400584 -2.063922 0.118191 9 1 0 2.805391 1.911403 -0.522844 10 1 0 0.993767 2.825487 0.875399 11 7 0 2.221644 -1.663959 -0.294193 12 1 0 3.174328 -1.368647 -0.434287 13 1 0 1.823230 -2.202784 -1.046219 14 1 0 -0.384314 -0.064133 -1.307734 15 1 0 1.689747 0.760082 -1.322218 16 1 0 -0.470828 -1.041468 1.588475 17 1 0 1.902364 -0.322216 1.308445 18 17 0 -2.491004 -0.323608 -0.214077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2614767 1.1855342 0.8538455 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2023467404 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000445 -0.000215 -0.001062 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.881044202942E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0032 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 -0.000198036 -0.000307745 -0.000104457 2 6 -0.000562258 0.000698537 -0.000388006 3 6 -0.000298025 -0.000698582 0.000243409 4 6 0.001171079 0.000045664 0.000220754 5 6 -0.000499347 0.000233211 0.000282674 6 6 0.000488367 -0.000004951 -0.000216203 7 1 0.000021778 -0.000023919 0.000066073 8 1 -0.000014819 0.000026285 -0.000055669 9 1 0.000048633 -0.000108718 0.000044033 10 1 -0.000031209 0.000014026 -0.000024764 11 7 -0.000553141 0.000366641 0.000295683 12 1 0.000328530 0.000082214 -0.000159741 13 1 0.000045081 -0.000319473 -0.000240224 14 1 0.000122005 -0.000111526 0.000032523 15 1 0.000042933 -0.000084058 0.000055933 16 1 -0.000016859 0.000070907 0.000002380 17 1 -0.000125084 0.000103545 -0.000089125 18 17 0.000030372 0.000017941 0.000034726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171079 RMS 0.000297096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768804 RMS 0.000129062 Search for a saddle point. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05539 0.00113 0.00172 0.00521 0.00599 Eigenvalues --- 0.00798 0.00893 0.01248 0.01466 0.01735 Eigenvalues --- 0.01957 0.02017 0.02314 0.02788 0.02965 Eigenvalues --- 0.03284 0.03930 0.04462 0.04981 0.05338 Eigenvalues --- 0.05387 0.06080 0.06598 0.08079 0.09093 Eigenvalues --- 0.09226 0.10382 0.10828 0.11339 0.12779 Eigenvalues --- 0.13134 0.16629 0.21917 0.22658 0.24619 Eigenvalues --- 0.25797 0.26270 0.27099 0.27325 0.27596 Eigenvalues --- 0.28078 0.28716 0.29036 0.39260 0.48821 Eigenvalues --- 0.60589 0.61720 0.67593 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 D17 1 0.61942 0.29072 0.22798 0.22524 -0.19111 A37 D28 R12 D26 D22 1 0.18963 -0.17202 0.15868 0.14273 0.13618 RFO step: Lambda0=8.077483687D-06 Lambda=-3.88421331D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01737018 RMS(Int)= 0.00014231 Iteration 2 RMS(Cart)= 0.00015534 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 -0.00029 0.00000 -0.00092 -0.00089 2.63761 R2 2.67848 0.00012 0.00000 -0.00176 -0.00169 2.67678 R3 2.04856 0.00001 0.00000 0.00050 0.00050 2.04906 R4 3.42329 0.00050 0.00000 0.01618 0.01616 3.43945 R5 2.07842 0.00002 0.00000 -0.00066 -0.00064 2.07778 R6 3.38722 -0.00003 0.00000 -0.00340 -0.00340 3.38382 R7 2.66223 -0.00077 0.00000 -0.00138 -0.00145 2.66078 R8 5.18536 0.00000 0.00000 -0.06136 -0.06140 5.12395 R9 2.59366 -0.00011 0.00000 0.00181 0.00181 2.59547 R10 2.08001 -0.00002 0.00000 -0.00013 -0.00017 2.07983 R11 2.06583 0.00001 0.00000 -0.00025 -0.00024 2.06559 R12 4.27279 0.00011 0.00000 0.00310 0.00307 4.27587 R13 2.07381 0.00002 0.00000 -0.00124 -0.00124 2.07257 R14 2.56532 -0.00041 0.00000 0.00085 0.00089 2.56621 R15 2.02977 -0.00001 0.00000 0.00044 0.00044 2.03020 R16 2.02477 0.00002 0.00000 0.00133 0.00133 2.02610 R17 4.88613 -0.00004 0.00000 -0.04113 -0.04109 4.84504 R18 2.07157 0.00000 0.00000 -0.00035 -0.00035 2.07122 R19 4.64146 -0.00002 0.00000 0.00529 0.00530 4.64676 R20 1.90332 0.00036 0.00000 0.00085 0.00085 1.90418 R21 1.90348 0.00035 0.00000 0.00082 0.00082 1.90430 A1 2.11158 -0.00008 0.00000 -0.00321 -0.00324 2.10833 A2 2.09611 0.00004 0.00000 0.00091 0.00090 2.09702 A3 2.06783 0.00003 0.00000 0.00109 0.00108 2.06891 A4 1.90431 -0.00001 0.00000 -0.00658 -0.00653 1.89777 A5 2.11843 0.00011 0.00000 0.00465 0.00460 2.12303 A6 1.99820 -0.00005 0.00000 0.00156 0.00157 1.99977 A7 1.75959 0.00006 0.00000 0.00045 0.00043 1.76001 A8 1.90117 0.00006 0.00000 0.00360 0.00354 1.90471 A9 1.85809 -0.00007 0.00000 -0.00261 -0.00273 1.85535 A10 2.13074 0.00001 0.00000 -0.00183 -0.00179 2.12894 A11 2.10726 -0.00014 0.00000 -0.00044 -0.00049 2.10678 A12 1.66482 0.00001 0.00000 0.00624 0.00632 1.67114 A13 2.04340 0.00013 0.00000 0.00160 0.00156 2.04496 A14 1.88911 0.00012 0.00000 0.00639 0.00625 1.89536 A15 1.77623 -0.00008 0.00000 -0.00527 -0.00526 1.77097 A16 1.73222 -0.00005 0.00000 -0.00414 -0.00408 1.72814 A17 2.07025 -0.00003 0.00000 -0.00091 -0.00081 2.06944 A18 1.65698 0.00009 0.00000 -0.00089 -0.00094 1.65604 A19 2.02851 0.00000 0.00000 0.00130 0.00129 2.02980 A20 1.91635 0.00003 0.00000 0.00140 0.00136 1.91771 A21 2.22857 -0.00004 0.00000 -0.00308 -0.00308 2.22549 A22 1.54500 0.00015 0.00000 0.01602 0.01605 1.56106 A23 2.08228 -0.00012 0.00000 -0.02514 -0.02516 2.05712 A24 1.23820 -0.00009 0.00000 0.01775 0.01785 1.25605 A25 2.13178 0.00000 0.00000 -0.00163 -0.00157 2.13021 A26 2.16392 0.00003 0.00000 -0.00040 -0.00071 2.16321 A27 1.43497 0.00010 0.00000 0.02070 0.02073 1.45571 A28 1.97605 -0.00002 0.00000 0.00013 0.00029 1.97634 A29 1.81055 -0.00007 0.00000 -0.03258 -0.03263 1.77792 A30 1.62559 -0.00008 0.00000 0.02135 0.02143 1.64702 A31 2.17912 -0.00007 0.00000 -0.00437 -0.00439 2.17473 A32 2.02167 0.00002 0.00000 0.00245 0.00246 2.02413 A33 2.08041 0.00005 0.00000 0.00176 0.00176 2.08217 A34 2.09806 0.00002 0.00000 -0.00095 -0.00097 2.09710 A35 2.10219 0.00018 0.00000 -0.00022 -0.00023 2.10196 A36 2.01211 -0.00017 0.00000 -0.00228 -0.00229 2.00982 A37 1.20000 0.00017 0.00000 0.00052 0.00051 1.20052 D1 1.29639 -0.00014 0.00000 -0.02379 -0.02379 1.27261 D2 -0.69083 0.00008 0.00000 -0.01272 -0.01271 -0.70354 D3 -3.03047 -0.00009 0.00000 -0.02652 -0.02652 -3.05698 D4 -1.71046 -0.00008 0.00000 -0.01330 -0.01332 -1.72378 D5 2.58550 0.00013 0.00000 -0.00223 -0.00224 2.58326 D6 0.24587 -0.00004 0.00000 -0.01603 -0.01605 0.22982 D7 0.09072 -0.00001 0.00000 0.01166 0.01163 0.10235 D8 -2.98247 -0.00001 0.00000 0.01436 0.01433 -2.96814 D9 3.09970 -0.00006 0.00000 0.00133 0.00132 3.10102 D10 0.02652 -0.00006 0.00000 0.00403 0.00402 0.03053 D11 -1.08480 -0.00005 0.00000 -0.01458 -0.01452 -1.09931 D12 3.00422 -0.00004 0.00000 -0.01375 -0.01372 2.99050 D13 1.03878 -0.00003 0.00000 -0.01262 -0.01260 1.02618 D14 3.08913 -0.00003 0.00000 -0.01377 -0.01373 3.07540 D15 0.89496 -0.00001 0.00000 -0.01294 -0.01293 0.88203 D16 -1.07047 -0.00001 0.00000 -0.01181 -0.01182 -1.08229 D17 2.49376 -0.00013 0.00000 -0.00742 -0.00748 2.48628 D18 -1.41134 0.00000 0.00000 0.00486 0.00484 -1.40650 D19 0.13894 0.00004 0.00000 0.02045 0.02050 0.15943 D20 2.14809 0.00001 0.00000 0.01789 0.01790 2.16599 D21 0.59371 0.00004 0.00000 0.01688 0.01688 0.61060 D22 -1.79045 0.00002 0.00000 0.02073 0.02078 -1.76968 D23 -1.73735 0.00006 0.00000 0.01532 0.01534 -1.72201 D24 0.27180 0.00004 0.00000 0.01275 0.01274 0.28454 D25 -1.28257 0.00007 0.00000 0.01174 0.01173 -1.27085 D26 2.61645 0.00005 0.00000 0.01559 0.01562 2.63207 D27 1.47034 -0.00005 0.00000 0.02752 0.02751 1.49785 D28 -2.80370 -0.00007 0.00000 0.02495 0.02491 -2.77879 D29 1.92511 -0.00004 0.00000 0.02394 0.02389 1.94901 D30 -0.45905 -0.00006 0.00000 0.02779 0.02779 -0.43126 D31 0.76091 -0.00002 0.00000 -0.01712 -0.01702 0.74389 D32 2.97000 0.00004 0.00000 -0.01786 -0.01783 2.95216 D33 -1.45397 -0.00001 0.00000 -0.00427 -0.00450 -1.45847 D34 2.95554 -0.00002 0.00000 -0.01727 -0.01716 2.93839 D35 -1.11856 0.00003 0.00000 -0.01802 -0.01797 -1.13652 D36 0.74066 -0.00001 0.00000 -0.00443 -0.00463 0.73603 D37 2.91389 -0.00007 0.00000 -0.01292 -0.01295 2.90094 D38 0.18620 -0.00012 0.00000 -0.00278 -0.00282 0.18338 D39 0.93700 0.00001 0.00000 -0.01352 -0.01346 0.92354 D40 -1.79069 -0.00005 0.00000 -0.00338 -0.00333 -1.79402 D41 -0.29150 0.00003 0.00000 -0.02476 -0.02478 -0.31628 D42 -3.01919 -0.00003 0.00000 -0.01462 -0.01464 -3.03384 D43 2.12565 -0.00006 0.00000 -0.01564 -0.01558 2.11008 D44 -0.88308 -0.00001 0.00000 -0.01019 -0.01019 -0.89327 D45 2.18797 -0.00001 0.00000 -0.01297 -0.01295 2.17502 D46 -3.05075 0.00003 0.00000 0.00988 0.00985 -3.04090 D47 0.02031 0.00003 0.00000 0.00711 0.00708 0.02739 D48 0.26386 -0.00002 0.00000 0.02418 0.02415 0.28802 D49 -2.94827 -0.00002 0.00000 0.02140 0.02139 -2.92688 D50 -1.28147 0.00001 0.00000 -0.01587 -0.01591 -1.29738 D51 1.78959 0.00001 0.00000 -0.01865 -0.01868 1.77091 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.074568 0.001800 NO RMS Displacement 0.017353 0.001200 NO Predicted change in Energy=-1.575055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171787 1.472620 0.035330 2 6 0 -3.351642 0.190801 -0.486927 3 6 0 -1.060076 -0.687344 0.465590 4 6 0 -2.431959 -0.994602 0.543461 5 6 0 -0.884094 1.685682 -0.834371 6 6 0 -1.934198 2.146792 -0.107202 7 1 0 -3.931284 1.912913 0.671765 8 1 0 -2.777735 -1.948988 0.138032 9 1 0 0.067231 2.184806 -0.841800 10 1 0 -1.821112 3.070281 0.472189 11 7 0 -0.208960 -1.366329 -0.371659 12 1 0 0.710019 -1.000679 -0.564353 13 1 0 -0.573351 -1.997598 -1.067505 14 1 0 -2.945444 -0.094536 -1.468005 15 1 0 -0.960135 0.909202 -1.569785 16 1 0 -2.919642 -0.799875 1.506335 17 1 0 -0.613748 0.064827 1.133686 18 17 0 -5.016710 -0.449548 -0.332359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395765 0.000000 3 C 3.051211 2.632433 0.000000 4 C 2.625399 1.820081 1.408025 0.000000 5 C 2.456688 2.905887 2.711480 3.387953 0.000000 6 C 1.416492 2.445249 3.020680 3.246457 1.357982 7 H 1.084317 2.155046 3.879134 3.273847 3.406677 8 H 3.445754 2.301877 2.156245 1.093063 4.212157 9 H 3.430424 3.973750 3.351020 4.274755 1.074337 10 H 2.137216 3.399093 3.833923 4.111142 2.121843 11 N 4.123544 3.509187 1.373465 2.432561 3.159854 12 H 4.641685 4.233522 2.071762 3.331564 3.135385 13 H 4.473313 3.584001 2.074620 2.656245 3.703709 14 H 2.183397 1.099512 2.764927 2.262692 2.796396 15 H 2.790204 2.721762 2.588764 3.202584 1.072164 16 H 2.718762 2.267412 2.133963 1.096759 3.974966 17 H 3.119588 3.184073 1.100601 2.185555 2.563885 18 Cl 2.689547 1.790639 4.043293 2.782998 4.678647 6 7 8 9 10 6 C 0.000000 7 H 2.156349 0.000000 8 H 4.188927 4.065688 0.000000 9 H 2.132322 4.284032 5.112940 0.000000 10 H 1.096045 2.414986 5.120532 2.465050 0.000000 11 N 3.922806 5.069306 2.682887 3.592753 4.795271 12 H 4.136115 5.617713 3.681992 3.261513 4.904463 13 H 4.466548 5.439933 2.512965 4.237191 5.441595 14 H 2.810330 3.095214 2.458958 3.829327 3.878729 15 H 2.149320 3.854829 3.793358 1.792375 3.095352 16 H 3.501065 3.013162 1.792443 4.831508 4.153834 17 H 2.760067 3.825550 3.119234 2.976674 3.305761 18 Cl 4.036528 2.787048 2.735434 5.748548 4.821653 11 12 13 14 15 11 N 0.000000 12 H 1.007647 0.000000 13 H 1.007711 1.701190 0.000000 14 H 3.210573 3.872995 3.067388 0.000000 15 H 2.679144 2.729094 2.975126 2.226949 0.000000 16 H 3.345973 4.183600 3.682971 3.056938 4.027795 17 H 2.116158 2.402290 3.016699 3.497284 2.853368 18 Cl 4.894537 5.757863 4.762388 2.388696 4.453452 16 17 18 16 H 0.000000 17 H 2.490728 0.000000 18 Cl 2.810911 4.669041 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.491745 1.386232 0.308086 2 6 0 -0.774567 0.166991 -0.309671 3 6 0 1.424362 -0.972377 0.582660 4 6 0 0.030617 -1.166189 0.632137 5 6 0 1.814451 1.467202 -0.534660 6 6 0 0.800025 1.960891 0.221202 7 1 0 -1.217480 1.841160 0.972985 8 1 0 -0.390879 -2.054636 0.154865 9 1 0 2.804769 1.882340 -0.501038 10 1 0 0.985302 2.825561 0.868760 11 7 0 2.223131 -1.657319 -0.300079 12 1 0 3.171753 -1.358217 -0.461346 13 1 0 1.813476 -2.201492 -1.042737 14 1 0 -0.384185 -0.078089 -1.307903 15 1 0 1.680151 0.757057 -1.326615 16 1 0 -0.448464 -1.002812 1.605107 17 1 0 1.926207 -0.313017 1.307034 18 17 0 -2.489496 -0.338419 -0.209828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741283 1.1851684 0.8555160 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3209509643 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002633 -0.000656 -0.001838 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.881094609764E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0032 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 -0.000481748 -0.000467322 0.000087338 2 6 -0.000087384 0.000202022 -0.000034823 3 6 -0.000862794 -0.000107084 0.000447845 4 6 0.000825255 -0.000354479 0.000324479 5 6 -0.000134545 0.000610507 -0.000269644 6 6 0.000545924 0.000164573 -0.000349902 7 1 0.000009731 -0.000038073 0.000010958 8 1 -0.000129736 0.000192270 -0.000192749 9 1 0.000044147 -0.000190616 -0.000020332 10 1 0.000040184 -0.000071952 0.000075053 11 7 0.000258739 -0.000068628 -0.000037214 12 1 0.000093928 -0.000046432 0.000079955 13 1 -0.000069441 0.000095350 -0.000128190 14 1 -0.000029811 0.000008244 0.000068331 15 1 0.000087658 -0.000092588 0.000435584 16 1 -0.000070733 -0.000002230 0.000057469 17 1 0.000030775 0.000119713 -0.000476231 18 17 -0.000070150 0.000046727 -0.000077927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862794 RMS 0.000273081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566014 RMS 0.000110269 Search for a saddle point. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05491 0.00143 0.00204 0.00536 0.00569 Eigenvalues --- 0.00812 0.00888 0.01246 0.01468 0.01737 Eigenvalues --- 0.01963 0.02026 0.02329 0.02792 0.02988 Eigenvalues --- 0.03285 0.03941 0.04501 0.04988 0.05359 Eigenvalues --- 0.05396 0.06101 0.06612 0.08103 0.09132 Eigenvalues --- 0.09249 0.10402 0.10837 0.11360 0.12789 Eigenvalues --- 0.13153 0.16631 0.21935 0.22705 0.24624 Eigenvalues --- 0.25805 0.26274 0.27106 0.27326 0.27598 Eigenvalues --- 0.28081 0.28716 0.29035 0.39308 0.48835 Eigenvalues --- 0.60612 0.61742 0.67648 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 D17 1 0.62399 0.27515 0.22969 0.22309 -0.19323 A37 R12 D28 D26 D22 1 0.18594 0.16167 -0.16086 0.15201 0.14991 RFO step: Lambda0=4.267551414D-06 Lambda=-2.73751197D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00879359 RMS(Int)= 0.00004772 Iteration 2 RMS(Cart)= 0.00004678 RMS(Int)= 0.00002184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63761 -0.00022 0.00000 0.00125 0.00126 2.63888 R2 2.67678 0.00057 0.00000 0.00063 0.00065 2.67743 R3 2.04906 -0.00002 0.00000 -0.00037 -0.00037 2.04869 R4 3.43945 0.00019 0.00000 -0.01541 -0.01541 3.42405 R5 2.07778 -0.00008 0.00000 0.00060 0.00061 2.07839 R6 3.38382 0.00004 0.00000 0.00283 0.00283 3.38665 R7 2.66078 -0.00039 0.00000 0.00118 0.00116 2.66194 R8 5.12395 0.00016 0.00000 0.03189 0.03187 5.15583 R9 2.59547 0.00024 0.00000 -0.00178 -0.00178 2.59369 R10 2.07983 -0.00013 0.00000 0.00015 0.00014 2.07997 R11 2.06559 -0.00001 0.00000 0.00041 0.00041 2.06600 R12 4.27587 0.00009 0.00000 -0.00350 -0.00351 4.27236 R13 2.07257 0.00008 0.00000 0.00118 0.00118 2.07375 R14 2.56621 -0.00022 0.00000 -0.00051 -0.00050 2.56571 R15 2.03020 -0.00005 0.00000 -0.00039 -0.00039 2.02981 R16 2.02610 -0.00024 0.00000 -0.00089 -0.00089 2.02521 R17 4.84504 -0.00012 0.00000 0.01259 0.01260 4.85764 R18 2.07122 -0.00002 0.00000 0.00017 0.00017 2.07140 R19 4.64676 -0.00008 0.00000 -0.00247 -0.00247 4.64429 R20 1.90418 0.00005 0.00000 -0.00006 -0.00006 1.90412 R21 1.90430 0.00005 0.00000 -0.00005 -0.00005 1.90424 A1 2.10833 -0.00002 0.00000 0.00184 0.00184 2.11018 A2 2.09702 -0.00002 0.00000 -0.00076 -0.00076 2.09626 A3 2.06891 0.00004 0.00000 -0.00044 -0.00045 2.06846 A4 1.89777 -0.00003 0.00000 0.00414 0.00416 1.90193 A5 2.12303 0.00002 0.00000 -0.00323 -0.00327 2.11976 A6 1.99977 -0.00002 0.00000 -0.00213 -0.00214 1.99763 A7 1.76001 0.00010 0.00000 0.00098 0.00098 1.76099 A8 1.90471 -0.00003 0.00000 -0.00283 -0.00286 1.90185 A9 1.85535 0.00017 0.00000 0.00045 0.00042 1.85578 A10 2.12894 0.00004 0.00000 0.00100 0.00101 2.12995 A11 2.10678 0.00017 0.00000 0.00039 0.00036 2.10714 A12 1.67114 -0.00013 0.00000 -0.00219 -0.00217 1.66897 A13 2.04496 -0.00020 0.00000 -0.00068 -0.00071 2.04425 A14 1.89536 -0.00003 0.00000 -0.00230 -0.00233 1.89303 A15 1.77097 -0.00011 0.00000 0.00295 0.00296 1.77392 A16 1.72814 0.00000 0.00000 0.00455 0.00456 1.73270 A17 2.06944 0.00009 0.00000 -0.00030 -0.00028 2.06917 A18 1.65604 0.00000 0.00000 0.00029 0.00028 1.65633 A19 2.02980 0.00002 0.00000 -0.00159 -0.00160 2.02820 A20 1.91771 -0.00002 0.00000 -0.00169 -0.00171 1.91600 A21 2.22549 -0.00003 0.00000 0.00430 0.00429 2.22978 A22 1.56106 -0.00009 0.00000 -0.00680 -0.00679 1.55427 A23 2.05712 -0.00003 0.00000 0.01327 0.01326 2.07038 A24 1.25605 -0.00014 0.00000 -0.01286 -0.01282 1.24323 A25 2.13021 0.00012 0.00000 0.00156 0.00157 2.13178 A26 2.16321 -0.00004 0.00000 0.00033 0.00022 2.16343 A27 1.45571 -0.00002 0.00000 -0.00787 -0.00786 1.44785 A28 1.97634 -0.00004 0.00000 -0.00059 -0.00053 1.97582 A29 1.77792 -0.00002 0.00000 0.01652 0.01651 1.79443 A30 1.64702 -0.00020 0.00000 -0.01507 -0.01505 1.63198 A31 2.17473 0.00003 0.00000 0.00232 0.00231 2.17704 A32 2.02413 -0.00001 0.00000 -0.00133 -0.00133 2.02281 A33 2.08217 -0.00002 0.00000 -0.00093 -0.00093 2.08125 A34 2.09710 0.00003 0.00000 0.00225 0.00220 2.09930 A35 2.10196 -0.00007 0.00000 0.00205 0.00200 2.10396 A36 2.00982 0.00002 0.00000 0.00246 0.00240 2.01222 A37 1.20052 0.00003 0.00000 -0.00314 -0.00314 1.19738 D1 1.27261 -0.00002 0.00000 0.01295 0.01296 1.28556 D2 -0.70354 0.00002 0.00000 0.00383 0.00384 -0.69970 D3 -3.05698 0.00008 0.00000 0.01559 0.01560 -3.04138 D4 -1.72378 -0.00002 0.00000 0.00776 0.00776 -1.71602 D5 2.58326 0.00002 0.00000 -0.00136 -0.00136 2.58190 D6 0.22982 0.00007 0.00000 0.01040 0.01040 0.24022 D7 0.10235 -0.00003 0.00000 -0.00753 -0.00754 0.09481 D8 -2.96814 0.00004 0.00000 -0.00838 -0.00839 -2.97654 D9 3.10102 -0.00003 0.00000 -0.00245 -0.00245 3.09857 D10 0.03053 0.00004 0.00000 -0.00330 -0.00330 0.02723 D11 -1.09931 0.00001 0.00000 0.00452 0.00453 -1.09478 D12 2.99050 -0.00002 0.00000 0.00434 0.00435 2.99485 D13 1.02618 0.00003 0.00000 0.00407 0.00406 1.03024 D14 3.07540 0.00000 0.00000 0.00468 0.00469 3.08010 D15 0.88203 -0.00003 0.00000 0.00450 0.00451 0.88654 D16 -1.08229 0.00001 0.00000 0.00423 0.00422 -1.07806 D17 2.48628 -0.00003 0.00000 0.00741 0.00740 2.49368 D18 -1.40650 -0.00008 0.00000 -0.00350 -0.00349 -1.41000 D19 0.15943 0.00000 0.00000 -0.00711 -0.00710 0.15233 D20 2.16599 -0.00011 0.00000 -0.00520 -0.00520 2.16079 D21 0.61060 -0.00002 0.00000 -0.00564 -0.00565 0.60495 D22 -1.76968 0.00000 0.00000 -0.01038 -0.01037 -1.78005 D23 -1.72201 0.00002 0.00000 -0.00515 -0.00514 -1.72715 D24 0.28454 -0.00009 0.00000 -0.00324 -0.00324 0.28130 D25 -1.27085 0.00000 0.00000 -0.00368 -0.00369 -1.27453 D26 2.63207 0.00002 0.00000 -0.00842 -0.00841 2.62365 D27 1.49785 -0.00002 0.00000 -0.01619 -0.01619 1.48165 D28 -2.77879 -0.00013 0.00000 -0.01428 -0.01429 -2.79308 D29 1.94901 -0.00005 0.00000 -0.01472 -0.01474 1.93427 D30 -0.43126 -0.00002 0.00000 -0.01946 -0.01947 -0.45073 D31 0.74389 -0.00002 0.00000 0.00467 0.00469 0.74858 D32 2.95216 0.00006 0.00000 0.00714 0.00716 2.95932 D33 -1.45847 -0.00005 0.00000 -0.00169 -0.00177 -1.46024 D34 2.93839 0.00003 0.00000 0.00497 0.00499 2.94338 D35 -1.13652 0.00010 0.00000 0.00744 0.00746 -1.12906 D36 0.73603 0.00000 0.00000 -0.00139 -0.00147 0.73456 D37 2.90094 0.00009 0.00000 0.01483 0.01483 2.91577 D38 0.18338 0.00011 0.00000 -0.00410 -0.00412 0.17927 D39 0.92354 -0.00004 0.00000 0.01548 0.01550 0.93903 D40 -1.79402 -0.00002 0.00000 -0.00346 -0.00345 -1.79747 D41 -0.31628 0.00015 0.00000 0.02555 0.02555 -0.29073 D42 -3.03384 0.00017 0.00000 0.00661 0.00660 -3.02724 D43 2.11008 -0.00006 0.00000 0.00630 0.00632 2.11640 D44 -0.89327 0.00008 0.00000 0.00856 0.00855 -0.88472 D45 2.17502 0.00001 0.00000 0.00943 0.00942 2.18444 D46 -3.04090 0.00013 0.00000 -0.00353 -0.00355 -3.04444 D47 0.02739 0.00006 0.00000 -0.00267 -0.00267 0.02472 D48 0.28802 -0.00015 0.00000 -0.01244 -0.01244 0.27557 D49 -2.92688 -0.00022 0.00000 -0.01157 -0.01157 -2.93845 D50 -1.29738 0.00010 0.00000 0.01111 0.01110 -1.28629 D51 1.77091 0.00003 0.00000 0.01197 0.01197 1.78288 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.033434 0.001800 NO RMS Displacement 0.008796 0.001200 NO Predicted change in Energy=-1.165413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165724 1.470179 0.042638 2 6 0 -3.347426 0.188618 -0.481399 3 6 0 -1.064676 -0.691583 0.466345 4 6 0 -2.437232 -0.999786 0.539542 5 6 0 -0.883299 1.695704 -0.842027 6 6 0 -1.932521 2.150796 -0.110306 7 1 0 -3.922094 1.907520 0.684472 8 1 0 -2.781494 -1.952657 0.128718 9 1 0 0.063717 2.202271 -0.859492 10 1 0 -1.822322 3.077110 0.465289 11 7 0 -0.210154 -1.367659 -0.368243 12 1 0 0.714093 -1.008903 -0.548101 13 1 0 -0.569076 -2.001302 -1.064730 14 1 0 -2.946587 -0.090625 -1.466788 15 1 0 -0.955228 0.909754 -1.567035 16 1 0 -2.924900 -0.813723 1.504843 17 1 0 -0.622469 0.067260 1.129742 18 17 0 -5.017231 -0.444547 -0.331043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396434 0.000000 3 C 3.044199 2.623723 0.000000 4 C 2.622659 1.811927 1.408637 0.000000 5 C 2.458243 2.910890 2.728347 3.404278 0.000000 6 C 1.416834 2.447408 3.027342 3.256256 1.357716 7 H 1.084119 2.155023 3.868818 3.267759 3.407249 8 H 3.445410 2.297299 2.156796 1.093278 4.225640 9 H 3.432067 3.979151 3.377204 4.297117 1.074129 10 H 2.136724 3.400815 3.844096 4.123677 2.121113 11 N 4.117953 3.503894 1.372524 2.432957 3.172033 12 H 4.641961 4.234907 2.072151 3.333752 3.154830 13 H 4.474374 3.585422 2.074891 2.658332 3.717013 14 H 2.182314 1.099836 2.764008 2.260835 2.799724 15 H 2.791311 2.724198 2.590539 3.206298 1.071694 16 H 2.722544 2.264591 2.133971 1.097381 3.996643 17 H 3.101310 3.167948 1.100675 2.186387 2.570552 18 Cl 2.689590 1.792137 4.039746 2.778957 4.683074 6 7 8 9 10 6 C 0.000000 7 H 2.156213 0.000000 8 H 4.197167 4.063348 0.000000 9 H 2.132814 4.284553 5.131785 0.000000 10 H 1.096135 2.413509 5.131457 2.465264 0.000000 11 N 3.925889 5.060978 2.683464 3.613964 4.801024 12 H 4.144868 5.614177 3.683461 3.291139 4.914861 13 H 4.473234 5.438872 2.514255 4.255887 5.449941 14 H 2.809330 3.093883 2.457653 3.832506 3.877039 15 H 2.148801 3.855790 3.795290 1.791498 3.095097 16 H 3.518791 3.012070 1.792054 4.859849 4.175516 17 H 2.755917 3.804253 3.121459 2.997695 3.307618 18 Cl 4.037322 2.786183 2.735744 5.753341 4.821168 11 12 13 14 15 11 N 0.000000 12 H 1.007615 0.000000 13 H 1.007682 1.702435 0.000000 14 H 3.213360 3.884301 3.076507 0.000000 15 H 2.679337 2.739727 2.979206 2.230766 0.000000 16 H 3.344419 4.182696 3.682792 3.058419 4.035643 17 H 2.114936 2.399934 3.016208 3.488325 2.844843 18 Cl 4.895050 5.763132 4.769472 2.388043 4.456645 16 17 18 16 H 0.000000 17 H 2.493595 0.000000 18 Cl 2.807956 4.659375 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.484633 1.381780 0.316714 2 6 0 -0.770109 0.164647 -0.305475 3 6 0 1.417409 -0.980184 0.582245 4 6 0 0.022660 -1.172814 0.625005 5 6 0 1.818634 1.475370 -0.537194 6 6 0 0.804279 1.962513 0.222522 7 1 0 -1.207752 1.832751 0.986817 8 1 0 -0.397728 -2.058013 0.140284 9 1 0 2.805908 1.897698 -0.511082 10 1 0 0.987332 2.829046 0.868374 11 7 0 2.219928 -1.662070 -0.297991 12 1 0 3.173630 -1.372171 -0.445297 13 1 0 1.815682 -2.207071 -1.042963 14 1 0 -0.383654 -0.072173 -1.307577 15 1 0 1.687498 0.756361 -1.321003 16 1 0 -0.458095 -1.019479 1.599483 17 1 0 1.915787 -0.315520 1.304275 18 17 0 -2.489856 -0.330871 -0.212252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2666376 1.1860576 0.8547866 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2722719987 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001040 0.000354 0.001048 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.880983784295E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0032 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 -0.000073799 -0.000055976 0.000040197 2 6 -0.000199728 0.000180629 -0.000096401 3 6 -0.000021170 -0.000140547 0.000029801 4 6 0.000348741 -0.000126185 0.000094117 5 6 -0.000111436 0.000167111 -0.000042942 6 6 0.000162708 0.000022525 -0.000091225 7 1 0.000008154 -0.000007245 0.000008498 8 1 -0.000019283 -0.000017385 -0.000063381 9 1 0.000013816 -0.000080727 0.000012811 10 1 0.000005688 -0.000015519 0.000012587 11 7 -0.000092587 0.000012082 0.000189217 12 1 0.000012898 0.000026619 -0.000048325 13 1 0.000007270 0.000018762 -0.000062383 14 1 0.000046888 -0.000013465 0.000022825 15 1 0.000043110 -0.000051000 0.000140521 16 1 -0.000043577 0.000050316 0.000004239 17 1 -0.000031610 0.000054438 -0.000143085 18 17 -0.000056084 -0.000024435 -0.000007072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348741 RMS 0.000092395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156286 RMS 0.000038028 Search for a saddle point. Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05194 0.00142 0.00233 0.00549 0.00586 Eigenvalues --- 0.00819 0.00881 0.01204 0.01463 0.01737 Eigenvalues --- 0.01961 0.02027 0.02339 0.02791 0.02984 Eigenvalues --- 0.03259 0.03934 0.04496 0.04990 0.05342 Eigenvalues --- 0.05387 0.06095 0.06605 0.08090 0.09123 Eigenvalues --- 0.09247 0.10405 0.10840 0.11361 0.12784 Eigenvalues --- 0.13160 0.16633 0.21920 0.22672 0.24619 Eigenvalues --- 0.25805 0.26273 0.27106 0.27326 0.27598 Eigenvalues --- 0.28084 0.28716 0.29031 0.39290 0.48891 Eigenvalues --- 0.60605 0.61747 0.67647 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 D17 1 -0.61954 -0.29354 -0.23203 -0.22633 0.18949 A37 D28 R12 D26 D22 1 -0.18246 0.16754 -0.16377 -0.15189 -0.15003 RFO step: Lambda0=1.129517726D-06 Lambda=-1.49676221D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097438 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63888 -0.00001 0.00000 0.00044 0.00044 2.63932 R2 2.67743 0.00012 0.00000 -0.00027 -0.00027 2.67716 R3 2.04869 0.00000 0.00000 -0.00006 -0.00006 2.04862 R4 3.42405 0.00016 0.00000 -0.00218 -0.00218 3.42186 R5 2.07839 0.00001 0.00000 0.00013 0.00013 2.07851 R6 3.38665 0.00006 0.00000 0.00031 0.00031 3.38696 R7 2.66194 -0.00013 0.00000 0.00028 0.00027 2.66221 R8 5.15583 0.00001 0.00000 -0.00432 -0.00432 5.15151 R9 2.59369 -0.00012 0.00000 -0.00016 -0.00016 2.59353 R10 2.07997 -0.00004 0.00000 -0.00008 -0.00008 2.07990 R11 2.06600 0.00004 0.00000 0.00027 0.00027 2.06626 R12 4.27236 0.00003 0.00000 -0.00048 -0.00048 4.27188 R13 2.07375 0.00003 0.00000 0.00023 0.00023 2.07398 R14 2.56571 -0.00008 0.00000 0.00019 0.00019 2.56590 R15 2.02981 -0.00003 0.00000 -0.00010 -0.00010 2.02971 R16 2.02521 -0.00006 0.00000 -0.00013 -0.00013 2.02508 R17 4.85764 -0.00005 0.00000 -0.00462 -0.00462 4.85301 R18 2.07140 -0.00001 0.00000 -0.00002 -0.00002 2.07137 R19 4.64429 0.00001 0.00000 0.00032 0.00032 4.64461 R20 1.90412 0.00003 0.00000 0.00019 0.00019 1.90430 R21 1.90424 0.00003 0.00000 0.00015 0.00015 1.90440 A1 2.11018 -0.00003 0.00000 -0.00026 -0.00026 2.10991 A2 2.09626 0.00002 0.00000 -0.00002 -0.00002 2.09624 A3 2.06846 0.00002 0.00000 0.00026 0.00026 2.06872 A4 1.90193 0.00000 0.00000 0.00026 0.00026 1.90219 A5 2.11976 0.00001 0.00000 -0.00058 -0.00058 2.11918 A6 1.99763 0.00001 0.00000 -0.00016 -0.00016 1.99747 A7 1.76099 0.00003 0.00000 0.00034 0.00034 1.76133 A8 1.90185 0.00001 0.00000 -0.00030 -0.00030 1.90155 A9 1.85578 0.00002 0.00000 -0.00035 -0.00035 1.85543 A10 2.12995 0.00000 0.00000 -0.00006 -0.00006 2.12989 A11 2.10714 0.00000 0.00000 -0.00003 -0.00003 2.10711 A12 1.66897 -0.00002 0.00000 0.00103 0.00103 1.67000 A13 2.04425 0.00000 0.00000 0.00006 0.00006 2.04431 A14 1.89303 0.00002 0.00000 0.00086 0.00086 1.89389 A15 1.77392 -0.00002 0.00000 0.00059 0.00059 1.77452 A16 1.73270 -0.00004 0.00000 0.00003 0.00003 1.73273 A17 2.06917 0.00001 0.00000 -0.00049 -0.00049 2.06867 A18 1.65633 0.00001 0.00000 0.00102 0.00102 1.65735 A19 2.02820 0.00001 0.00000 -0.00036 -0.00036 2.02784 A20 1.91600 0.00001 0.00000 -0.00028 -0.00028 1.91572 A21 2.22978 -0.00003 0.00000 0.00001 0.00001 2.22980 A22 1.55427 0.00003 0.00000 0.00121 0.00121 1.55547 A23 2.07038 -0.00004 0.00000 -0.00111 -0.00111 2.06927 A24 1.24323 -0.00007 0.00000 -0.00064 -0.00064 1.24259 A25 2.13178 0.00002 0.00000 0.00028 0.00029 2.13206 A26 2.16343 0.00001 0.00000 -0.00018 -0.00018 2.16325 A27 1.44785 0.00002 0.00000 0.00100 0.00100 1.44885 A28 1.97582 -0.00001 0.00000 -0.00008 -0.00008 1.97574 A29 1.79443 -0.00003 0.00000 -0.00108 -0.00108 1.79335 A30 1.63198 -0.00007 0.00000 -0.00022 -0.00022 1.63176 A31 2.17704 0.00001 0.00000 -0.00020 -0.00020 2.17684 A32 2.02281 -0.00001 0.00000 0.00017 0.00017 2.02298 A33 2.08125 -0.00001 0.00000 -0.00001 -0.00001 2.08124 A34 2.09930 0.00000 0.00000 -0.00050 -0.00050 2.09879 A35 2.10396 0.00002 0.00000 -0.00035 -0.00035 2.10361 A36 2.01222 -0.00003 0.00000 -0.00095 -0.00096 2.01126 A37 1.19738 0.00006 0.00000 -0.00053 -0.00053 1.19684 D1 1.28556 -0.00004 0.00000 -0.00061 -0.00061 1.28495 D2 -0.69970 0.00004 0.00000 -0.00156 -0.00156 -0.70126 D3 -3.04138 0.00000 0.00000 -0.00012 -0.00012 -3.04151 D4 -1.71602 -0.00004 0.00000 -0.00043 -0.00043 -1.71644 D5 2.58190 0.00005 0.00000 -0.00137 -0.00137 2.58053 D6 0.24022 0.00000 0.00000 0.00006 0.00006 0.24028 D7 0.09481 -0.00001 0.00000 -0.00125 -0.00125 0.09356 D8 -2.97654 0.00000 0.00000 -0.00067 -0.00067 -2.97721 D9 3.09857 -0.00002 0.00000 -0.00146 -0.00146 3.09711 D10 0.02723 0.00000 0.00000 -0.00088 -0.00088 0.02635 D11 -1.09478 0.00002 0.00000 0.00073 0.00073 -1.09405 D12 2.99485 0.00001 0.00000 0.00055 0.00055 2.99540 D13 1.03024 0.00002 0.00000 0.00068 0.00068 1.03093 D14 3.08010 -0.00001 0.00000 0.00063 0.00063 3.08073 D15 0.88654 -0.00002 0.00000 0.00045 0.00045 0.88700 D16 -1.07806 -0.00001 0.00000 0.00058 0.00058 -1.07748 D17 2.49368 -0.00005 0.00000 0.00063 0.00063 2.49431 D18 -1.41000 0.00000 0.00000 -0.00067 -0.00067 -1.41066 D19 0.15233 -0.00001 0.00000 -0.00054 -0.00054 0.15179 D20 2.16079 -0.00002 0.00000 0.00057 0.00057 2.16136 D21 0.60495 -0.00001 0.00000 -0.00033 -0.00033 0.60462 D22 -1.78005 0.00002 0.00000 -0.00094 -0.00094 -1.78099 D23 -1.72715 0.00000 0.00000 -0.00157 -0.00157 -1.72872 D24 0.28130 -0.00001 0.00000 -0.00045 -0.00045 0.28085 D25 -1.27453 0.00000 0.00000 -0.00136 -0.00136 -1.27589 D26 2.62365 0.00003 0.00000 -0.00197 -0.00197 2.62168 D27 1.48165 -0.00003 0.00000 -0.00111 -0.00111 1.48054 D28 -2.79308 -0.00004 0.00000 0.00000 0.00000 -2.79308 D29 1.93427 -0.00003 0.00000 -0.00090 -0.00090 1.93337 D30 -0.45073 0.00000 0.00000 -0.00151 -0.00151 -0.45224 D31 0.74858 0.00000 0.00000 0.00007 0.00007 0.74864 D32 2.95932 0.00003 0.00000 0.00078 0.00078 2.96011 D33 -1.46024 -0.00001 0.00000 0.00061 0.00061 -1.45963 D34 2.94338 0.00000 0.00000 0.00033 0.00033 2.94371 D35 -1.12906 0.00003 0.00000 0.00105 0.00105 -1.12801 D36 0.73456 -0.00001 0.00000 0.00087 0.00087 0.73543 D37 2.91577 -0.00003 0.00000 -0.00200 -0.00200 2.91377 D38 0.17927 0.00002 0.00000 0.00336 0.00336 0.18262 D39 0.93903 -0.00004 0.00000 -0.00229 -0.00229 0.93674 D40 -1.79747 0.00001 0.00000 0.00307 0.00307 -1.79440 D41 -0.29073 0.00000 0.00000 -0.00245 -0.00244 -0.29318 D42 -3.02724 0.00005 0.00000 0.00291 0.00291 -3.02432 D43 2.11640 -0.00002 0.00000 0.00066 0.00066 2.11706 D44 -0.88472 0.00001 0.00000 0.00088 0.00088 -0.88384 D45 2.18444 0.00000 0.00000 0.00029 0.00029 2.18473 D46 -3.04444 0.00004 0.00000 0.00126 0.00126 -3.04319 D47 0.02472 0.00002 0.00000 0.00067 0.00067 0.02539 D48 0.27557 -0.00005 0.00000 0.00103 0.00103 0.27660 D49 -2.93845 -0.00007 0.00000 0.00044 0.00044 -2.93801 D50 -1.28629 0.00002 0.00000 0.00060 0.00060 -1.28569 D51 1.78288 0.00001 0.00000 0.00001 0.00001 1.78289 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004604 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.836937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165955 1.470403 0.042847 2 6 0 -3.347648 0.188519 -0.481020 3 6 0 -1.064418 -0.690996 0.465943 4 6 0 -2.437178 -0.999103 0.538534 5 6 0 -0.883341 1.694334 -0.841278 6 6 0 -1.932792 2.150708 -0.110498 7 1 0 -3.922208 1.907718 0.684779 8 1 0 -2.780806 -1.952415 0.127827 9 1 0 0.064187 2.199835 -0.858463 10 1 0 -1.822417 3.077520 0.464240 11 7 0 -0.209483 -1.367924 -0.367390 12 1 0 0.714288 -1.008093 -0.548097 13 1 0 -0.568517 -2.000015 -1.065347 14 1 0 -2.947854 -0.089880 -1.467146 15 1 0 -0.955551 0.908010 -1.565749 16 1 0 -2.924758 -0.813731 1.504151 17 1 0 -0.622585 0.068149 1.129176 18 17 0 -5.017589 -0.444613 -0.330085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396666 0.000000 3 C 3.044193 2.623628 0.000000 4 C 2.622076 1.810772 1.408783 0.000000 5 C 2.458078 2.910339 2.726062 3.401896 0.000000 6 C 1.416693 2.447302 3.026819 3.255296 1.357816 7 H 1.084085 2.155192 3.868872 3.267463 3.407213 8 H 3.445468 2.296869 2.156731 1.093419 4.223543 9 H 3.431945 3.978501 3.374122 4.294372 1.074074 10 H 2.136701 3.400908 3.843992 4.123386 2.121190 11 N 4.118873 3.504783 1.372439 2.432972 3.171132 12 H 4.642030 4.235056 2.071864 3.333554 3.153012 13 H 4.474213 3.585344 2.074680 2.658224 3.714503 14 H 2.182231 1.099902 2.765050 2.260581 2.799526 15 H 2.791012 2.723312 2.587749 3.203171 1.071624 16 H 2.722289 2.263680 2.133965 1.097503 3.994848 17 H 3.100832 3.167521 1.100634 2.186466 2.568105 18 Cl 2.689780 1.792301 4.040040 2.778575 4.682779 6 7 8 9 10 6 C 0.000000 7 H 2.156221 0.000000 8 H 4.196611 4.063696 0.000000 9 H 2.133023 4.284656 5.129126 0.000000 10 H 1.096124 2.413752 5.131465 2.465593 0.000000 11 N 3.926392 5.061741 2.683015 3.611779 4.801576 12 H 4.144459 5.614181 3.682974 3.287820 4.914462 13 H 4.472301 5.438802 2.513992 4.252276 5.449153 14 H 2.809107 3.093630 2.457820 3.832190 3.876763 15 H 2.148733 3.855561 3.792332 1.791349 3.095011 16 H 3.518378 3.012070 1.792091 4.857707 4.175932 17 H 2.755083 3.803816 3.121425 2.994403 3.307273 18 Cl 4.037312 2.786265 2.736120 5.752976 4.821359 11 12 13 14 15 11 N 0.000000 12 H 1.007713 0.000000 13 H 1.007764 1.702070 0.000000 14 H 3.215825 3.885749 3.077548 0.000000 15 H 2.678163 2.737778 2.976038 2.230421 0.000000 16 H 3.344027 4.182362 3.682589 3.058284 4.033169 17 H 2.114868 2.399744 3.015984 3.488945 2.842333 18 Cl 4.896098 5.763632 4.770129 2.388001 4.456075 16 17 18 16 H 0.000000 17 H 2.493656 0.000000 18 Cl 2.807243 4.659231 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.485288 1.381960 0.316354 2 6 0 -0.770302 0.164277 -0.305492 3 6 0 1.418051 -0.978943 0.581966 4 6 0 0.023176 -1.171880 0.624008 5 6 0 1.818088 1.474530 -0.536897 6 6 0 0.803377 1.962837 0.221773 7 1 0 -1.208522 1.832769 0.986387 8 1 0 -0.396265 -2.057814 0.139494 9 1 0 2.805632 1.896073 -0.510555 10 1 0 0.986290 2.830099 0.866666 11 7 0 2.221225 -1.661701 -0.296864 12 1 0 3.174473 -1.370333 -0.444883 13 1 0 1.817287 -2.205317 -1.043124 14 1 0 -0.384614 -0.071616 -1.308181 15 1 0 1.686965 0.754940 -1.320080 16 1 0 -0.457716 -1.019242 1.598666 17 1 0 1.915778 -0.313629 1.303784 18 17 0 -2.490029 -0.331806 -0.211789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2679983 1.1859050 0.8547421 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2847471138 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 -0.000004 -0.000174 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.880980398802E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0032 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 0.000007094 0.000029720 0.000044637 2 6 -0.000108132 -0.000004444 -0.000038471 3 6 -0.000004203 0.000028313 0.000049423 4 6 0.000089886 -0.000062567 0.000030992 5 6 -0.000062332 0.000057099 -0.000026428 6 6 0.000059873 0.000005427 -0.000024448 7 1 -0.000000111 0.000000937 -0.000003304 8 1 -0.000014443 0.000002523 -0.000049342 9 1 0.000005646 -0.000043641 0.000010246 10 1 0.000005714 -0.000011176 0.000009891 11 7 0.000001213 -0.000005130 0.000010794 12 1 0.000030891 0.000008507 -0.000010089 13 1 -0.000002981 -0.000019091 -0.000028638 14 1 0.000040897 -0.000008439 0.000016819 15 1 0.000030398 -0.000036451 0.000077166 16 1 -0.000019401 0.000025361 0.000017234 17 1 -0.000015355 0.000043048 -0.000078010 18 17 -0.000044653 -0.000009996 -0.000008471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108132 RMS 0.000036945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055830 RMS 0.000018521 Search for a saddle point. Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04576 0.00156 0.00203 0.00421 0.00582 Eigenvalues --- 0.00793 0.00899 0.00979 0.01460 0.01745 Eigenvalues --- 0.01958 0.02032 0.02352 0.02794 0.02926 Eigenvalues --- 0.03165 0.03931 0.04488 0.04995 0.05243 Eigenvalues --- 0.05374 0.06075 0.06611 0.08086 0.09112 Eigenvalues --- 0.09246 0.10412 0.10845 0.11369 0.12784 Eigenvalues --- 0.13155 0.16633 0.21918 0.22666 0.24613 Eigenvalues --- 0.25803 0.26272 0.27091 0.27321 0.27597 Eigenvalues --- 0.28068 0.28716 0.29011 0.39272 0.48931 Eigenvalues --- 0.60590 0.61743 0.67653 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 D17 1 -0.62107 -0.28374 -0.23274 -0.21986 0.18748 A37 R12 D28 D22 D42 1 -0.18067 -0.17250 0.16840 -0.14663 -0.14132 RFO step: Lambda0=9.455722344D-08 Lambda=-1.24445245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157129 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63932 0.00006 0.00000 0.00030 0.00030 2.63961 R2 2.67716 0.00004 0.00000 -0.00014 -0.00014 2.67702 R3 2.04862 0.00000 0.00000 -0.00004 -0.00004 2.04858 R4 3.42186 0.00005 0.00000 0.00028 0.00028 3.42214 R5 2.07851 0.00001 0.00000 0.00007 0.00007 2.07858 R6 3.38696 0.00004 0.00000 -0.00013 -0.00013 3.38683 R7 2.66221 0.00001 0.00000 0.00007 0.00007 2.66229 R8 5.15151 -0.00002 0.00000 -0.00837 -0.00837 5.14314 R9 2.59353 0.00004 0.00000 0.00044 0.00044 2.59397 R10 2.07990 -0.00001 0.00000 -0.00003 -0.00003 2.07987 R11 2.06626 0.00003 0.00000 0.00015 0.00015 2.06642 R12 4.27188 0.00000 0.00000 -0.00079 -0.00079 4.27109 R13 2.07398 0.00003 0.00000 0.00019 0.00019 2.07417 R14 2.56590 -0.00002 0.00000 0.00007 0.00007 2.56597 R15 2.02971 -0.00002 0.00000 -0.00009 -0.00009 2.02962 R16 2.02508 -0.00003 0.00000 -0.00003 -0.00003 2.02505 R17 4.85301 -0.00005 0.00000 -0.00963 -0.00963 4.84338 R18 2.07137 0.00000 0.00000 -0.00006 -0.00006 2.07131 R19 4.64461 -0.00001 0.00000 -0.00172 -0.00172 4.64289 R20 1.90430 0.00003 0.00000 0.00017 0.00017 1.90448 R21 1.90440 0.00003 0.00000 0.00016 0.00016 1.90456 A1 2.10991 -0.00001 0.00000 -0.00034 -0.00034 2.10958 A2 2.09624 0.00001 0.00000 0.00004 0.00004 2.09628 A3 2.06872 0.00001 0.00000 0.00026 0.00026 2.06899 A4 1.90219 -0.00001 0.00000 -0.00017 -0.00017 1.90202 A5 2.11918 -0.00001 0.00000 -0.00039 -0.00039 2.11879 A6 1.99747 0.00001 0.00000 0.00020 0.00020 1.99767 A7 1.76133 0.00002 0.00000 0.00078 0.00078 1.76211 A8 1.90155 0.00001 0.00000 0.00031 0.00031 1.90186 A9 1.85543 0.00001 0.00000 0.00015 0.00015 1.85558 A10 2.12989 0.00000 0.00000 -0.00012 -0.00012 2.12977 A11 2.10711 0.00000 0.00000 0.00032 0.00032 2.10743 A12 1.67000 -0.00001 0.00000 0.00155 0.00155 1.67155 A13 2.04431 0.00000 0.00000 -0.00026 -0.00026 2.04405 A14 1.89389 0.00000 0.00000 0.00071 0.00071 1.89459 A15 1.77452 -0.00002 0.00000 -0.00058 -0.00058 1.77394 A16 1.73273 -0.00001 0.00000 -0.00053 -0.00053 1.73221 A17 2.06867 0.00001 0.00000 0.00006 0.00006 2.06873 A18 1.65735 0.00000 0.00000 0.00053 0.00053 1.65788 A19 2.02784 0.00000 0.00000 -0.00008 -0.00008 2.02776 A20 1.91572 0.00001 0.00000 0.00027 0.00027 1.91598 A21 2.22980 -0.00001 0.00000 -0.00034 -0.00034 2.22945 A22 1.55547 0.00002 0.00000 0.00211 0.00211 1.55758 A23 2.06927 -0.00003 0.00000 -0.00267 -0.00267 2.06660 A24 1.24259 -0.00004 0.00000 -0.00049 -0.00049 1.24210 A25 2.13206 0.00001 0.00000 0.00031 0.00031 2.13238 A26 2.16325 0.00001 0.00000 -0.00018 -0.00018 2.16307 A27 1.44885 0.00001 0.00000 0.00193 0.00193 1.45079 A28 1.97574 -0.00001 0.00000 -0.00005 -0.00005 1.97569 A29 1.79335 -0.00002 0.00000 -0.00294 -0.00294 1.79041 A30 1.63176 -0.00004 0.00000 0.00026 0.00027 1.63202 A31 2.17684 0.00001 0.00000 -0.00045 -0.00045 2.17639 A32 2.02298 0.00000 0.00000 0.00030 0.00030 2.02327 A33 2.08124 -0.00001 0.00000 0.00012 0.00012 2.08136 A34 2.09879 0.00000 0.00000 -0.00051 -0.00051 2.09828 A35 2.10361 0.00001 0.00000 -0.00037 -0.00038 2.10324 A36 2.01126 -0.00001 0.00000 -0.00049 -0.00050 2.01077 A37 1.19684 0.00002 0.00000 0.00046 0.00046 1.19730 D1 1.28495 -0.00002 0.00000 -0.00175 -0.00175 1.28320 D2 -0.70126 0.00003 0.00000 -0.00048 -0.00048 -0.70174 D3 -3.04151 0.00001 0.00000 -0.00079 -0.00079 -3.04230 D4 -1.71644 -0.00003 0.00000 -0.00146 -0.00146 -1.71791 D5 2.58053 0.00002 0.00000 -0.00019 -0.00019 2.58034 D6 0.24028 0.00000 0.00000 -0.00050 -0.00050 0.23978 D7 0.09356 -0.00001 0.00000 -0.00130 -0.00130 0.09226 D8 -2.97721 0.00000 0.00000 -0.00079 -0.00079 -2.97801 D9 3.09711 0.00000 0.00000 -0.00160 -0.00160 3.09551 D10 0.02635 0.00000 0.00000 -0.00110 -0.00110 0.02525 D11 -1.09405 0.00002 0.00000 0.00085 0.00085 -1.09320 D12 2.99540 0.00001 0.00000 0.00076 0.00076 2.99616 D13 1.03093 0.00001 0.00000 0.00079 0.00079 1.03171 D14 3.08073 0.00000 0.00000 0.00030 0.00030 3.08102 D15 0.88700 -0.00001 0.00000 0.00020 0.00020 0.88720 D16 -1.07748 -0.00001 0.00000 0.00023 0.00023 -1.07725 D17 2.49431 -0.00003 0.00000 -0.00073 -0.00073 2.49358 D18 -1.41066 -0.00001 0.00000 -0.00046 -0.00046 -1.41113 D19 0.15179 0.00000 0.00000 -0.00026 -0.00026 0.15153 D20 2.16136 -0.00002 0.00000 -0.00044 -0.00044 2.16092 D21 0.60462 0.00000 0.00000 -0.00009 -0.00009 0.60453 D22 -1.78099 0.00001 0.00000 -0.00002 -0.00002 -1.78101 D23 -1.72872 0.00000 0.00000 -0.00230 -0.00230 -1.73102 D24 0.28085 -0.00001 0.00000 -0.00248 -0.00248 0.27837 D25 -1.27589 0.00000 0.00000 -0.00213 -0.00213 -1.27802 D26 2.62168 0.00001 0.00000 -0.00206 -0.00206 2.61962 D27 1.48054 -0.00001 0.00000 -0.00124 -0.00124 1.47930 D28 -2.79308 -0.00003 0.00000 -0.00142 -0.00142 -2.79450 D29 1.93337 -0.00001 0.00000 -0.00107 -0.00107 1.93230 D30 -0.45224 0.00000 0.00000 -0.00101 -0.00101 -0.45325 D31 0.74864 0.00001 0.00000 -0.00025 -0.00025 0.74839 D32 2.96011 0.00001 0.00000 0.00050 0.00050 2.96060 D33 -1.45963 -0.00001 0.00000 0.00073 0.00073 -1.45890 D34 2.94371 0.00001 0.00000 0.00034 0.00034 2.94404 D35 -1.12801 0.00001 0.00000 0.00108 0.00108 -1.12693 D36 0.73543 -0.00001 0.00000 0.00131 0.00132 0.73675 D37 2.91377 0.00000 0.00000 -0.00005 -0.00005 2.91372 D38 0.18262 0.00000 0.00000 0.00395 0.00395 0.18657 D39 0.93674 -0.00001 0.00000 -0.00131 -0.00131 0.93543 D40 -1.79440 -0.00001 0.00000 0.00268 0.00268 -1.79172 D41 -0.29318 0.00001 0.00000 -0.00105 -0.00105 -0.29423 D42 -3.02432 0.00001 0.00000 0.00295 0.00295 -3.02138 D43 2.11706 -0.00002 0.00000 -0.00038 -0.00038 2.11668 D44 -0.88384 0.00000 0.00000 0.00052 0.00052 -0.88332 D45 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 D46 -3.04319 0.00002 0.00000 0.00215 0.00215 -3.04103 D47 0.02539 0.00001 0.00000 0.00164 0.00164 0.02702 D48 0.27660 -0.00004 0.00000 0.00152 0.00152 0.27813 D49 -2.93801 -0.00004 0.00000 0.00101 0.00101 -2.93700 D50 -1.28569 0.00000 0.00000 -0.00012 -0.00012 -1.28581 D51 1.78289 0.00000 0.00000 -0.00064 -0.00064 1.78225 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008421 0.001800 NO RMS Displacement 0.001571 0.001200 NO Predicted change in Energy=-5.750081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166893 1.470947 0.042878 2 6 0 -3.348825 0.188873 -0.480861 3 6 0 -1.063818 -0.689685 0.464944 4 6 0 -2.436484 -0.998334 0.537768 5 6 0 -0.883796 1.692011 -0.839819 6 6 0 -1.933353 2.150430 -0.110405 7 1 0 -3.923071 1.908541 0.684671 8 1 0 -2.779980 -1.951591 0.126605 9 1 0 0.064834 2.195378 -0.855902 10 1 0 -1.822544 3.077771 0.463334 11 7 0 -0.208332 -1.367946 -0.367120 12 1 0 0.715297 -1.007628 -0.548090 13 1 0 -0.567536 -1.998885 -1.066153 14 1 0 -2.948987 -0.089319 -1.467068 15 1 0 -0.956663 0.905494 -1.563994 16 1 0 -2.923908 -0.813259 1.503634 17 1 0 -0.622010 0.070126 1.127404 18 17 0 -5.018555 -0.444497 -0.329402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396823 0.000000 3 C 3.044567 2.624436 0.000000 4 C 2.622167 1.810919 1.408822 0.000000 5 C 2.457753 2.909405 2.721633 3.398020 0.000000 6 C 1.416620 2.447142 3.025453 3.253918 1.357852 7 H 1.084063 2.155338 3.869674 3.268247 3.407072 8 H 3.445356 2.296560 2.156870 1.093501 4.219635 9 H 3.431714 3.977409 3.367800 4.289371 1.074028 10 H 2.136805 3.400995 3.843096 4.122753 2.121270 11 N 4.120739 3.507038 1.372671 2.433125 3.169074 12 H 4.643703 4.237124 2.071854 3.333602 3.151231 13 H 4.475080 3.586701 2.074744 2.658314 3.711329 14 H 2.182166 1.099938 2.765315 2.260162 2.798498 15 H 2.790500 2.721978 2.583151 3.198724 1.071610 16 H 2.722214 2.263414 2.134030 1.097603 3.991266 17 H 3.100794 3.167986 1.100618 2.186686 2.563008 18 Cl 2.690013 1.792232 4.041168 2.779533 4.682031 6 7 8 9 10 6 C 0.000000 7 H 2.156301 0.000000 8 H 4.195179 4.064322 0.000000 9 H 2.133199 4.284743 5.124026 0.000000 10 H 1.096091 2.414187 5.130745 2.466008 0.000000 11 N 3.926903 5.063686 2.682867 3.607050 4.802055 12 H 4.144906 5.615888 3.682830 3.282849 4.914682 13 H 4.471658 5.439943 2.513925 4.246875 5.448561 14 H 2.808651 3.093584 2.456911 3.830990 3.876310 15 H 2.148653 3.855149 3.787552 1.791270 3.094931 16 H 3.517069 3.012843 1.792407 4.853029 4.175564 17 H 2.753081 3.804311 3.121822 2.986965 3.305783 18 Cl 4.037335 2.786614 2.736877 5.752128 4.821751 11 12 13 14 15 11 N 0.000000 12 H 1.007805 0.000000 13 H 1.007849 1.701952 0.000000 14 H 3.218068 3.887775 3.078715 0.000000 15 H 2.676012 2.736339 2.972320 2.228992 0.000000 16 H 3.343913 4.182244 3.682663 3.057742 4.029208 17 H 2.114895 2.399422 3.015870 3.488772 2.837862 18 Cl 4.898206 5.765587 4.771844 2.388209 4.454847 16 17 18 16 H 0.000000 17 H 2.494124 0.000000 18 Cl 2.807766 4.660121 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.487131 1.382260 0.315521 2 6 0 -0.771333 0.163832 -0.305590 3 6 0 1.419859 -0.976145 0.581423 4 6 0 0.025196 -1.170834 0.623731 5 6 0 1.816401 1.473390 -0.536529 6 6 0 0.801336 1.963353 0.220664 7 1 0 -1.210667 1.833068 0.985192 8 1 0 -0.393326 -2.057304 0.139217 9 1 0 2.804482 1.893506 -0.509447 10 1 0 0.983973 2.831669 0.864159 11 7 0 2.224063 -1.660127 -0.295874 12 1 0 3.176963 -1.367492 -0.444253 13 1 0 1.820551 -2.203237 -1.042847 14 1 0 -0.385361 -0.072035 -1.308215 15 1 0 1.685243 0.753126 -1.319066 16 1 0 -0.455718 -1.018439 1.598528 17 1 0 1.917037 -0.309306 1.302187 18 17 0 -2.490446 -0.333988 -0.211157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2701708 1.1853636 0.8545905 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2954895800 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000048 -0.000446 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.880975332576E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0032 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 0.000029812 0.000023376 0.000012956 2 6 0.000016718 -0.000035172 0.000000135 3 6 0.000041638 0.000026943 0.000008964 4 6 -0.000083761 0.000022620 -0.000008819 5 6 0.000036166 -0.000049364 -0.000042610 6 6 -0.000076840 0.000009272 0.000044908 7 1 -0.000007738 0.000008608 -0.000011765 8 1 0.000021125 0.000018576 -0.000001082 9 1 -0.000003677 0.000007801 -0.000012431 10 1 0.000006373 -0.000013381 0.000024760 11 7 -0.000025232 0.000034755 -0.000022237 12 1 0.000002186 -0.000005222 -0.000004881 13 1 0.000009119 -0.000025834 0.000017552 14 1 -0.000012891 -0.000002417 -0.000001718 15 1 0.000018107 -0.000007328 0.000011072 16 1 0.000010988 -0.000002190 -0.000019020 17 1 -0.000024079 -0.000011157 -0.000007055 18 17 0.000041986 0.000000115 0.000011271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083761 RMS 0.000025900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068345 RMS 0.000012887 Search for a saddle point. Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04665 0.00161 0.00209 0.00526 0.00613 Eigenvalues --- 0.00672 0.00898 0.00933 0.01451 0.01746 Eigenvalues --- 0.01953 0.02031 0.02356 0.02799 0.02912 Eigenvalues --- 0.03155 0.03931 0.04509 0.04984 0.05198 Eigenvalues --- 0.05382 0.06067 0.06616 0.08088 0.09118 Eigenvalues --- 0.09255 0.10425 0.10851 0.11378 0.12791 Eigenvalues --- 0.13166 0.16633 0.21920 0.22665 0.24615 Eigenvalues --- 0.25804 0.26273 0.27091 0.27323 0.27599 Eigenvalues --- 0.28066 0.28716 0.28998 0.39269 0.48973 Eigenvalues --- 0.60595 0.61742 0.67665 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 D17 1 0.62282 0.30225 0.23044 0.21750 -0.18560 A37 R12 D28 D26 D22 1 0.18133 0.17266 -0.16109 0.15256 0.14740 RFO step: Lambda0=6.795951190D-08 Lambda=-2.74927625D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052190 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63961 0.00002 0.00000 -0.00013 -0.00013 2.63949 R2 2.67702 -0.00004 0.00000 0.00005 0.00005 2.67707 R3 2.04858 0.00000 0.00000 0.00001 0.00001 2.04860 R4 3.42214 -0.00004 0.00000 0.00072 0.00072 3.42286 R5 2.07858 0.00000 0.00000 -0.00005 -0.00005 2.07853 R6 3.38683 -0.00004 0.00000 -0.00011 -0.00011 3.38671 R7 2.66229 0.00001 0.00000 -0.00004 -0.00004 2.66224 R8 5.14314 -0.00002 0.00000 0.00114 0.00114 5.14428 R9 2.59397 0.00000 0.00000 -0.00007 -0.00007 2.59390 R10 2.07987 -0.00002 0.00000 -0.00005 -0.00005 2.07982 R11 2.06642 -0.00002 0.00000 -0.00011 -0.00011 2.06631 R12 4.27109 0.00000 0.00000 0.00041 0.00041 4.27150 R13 2.07417 -0.00002 0.00000 -0.00013 -0.00013 2.07404 R14 2.56597 0.00007 0.00000 0.00001 0.00001 2.56598 R15 2.02962 0.00000 0.00000 0.00002 0.00002 2.02964 R16 2.02505 0.00000 0.00000 -0.00001 -0.00001 2.02504 R17 4.84338 -0.00001 0.00000 0.00013 0.00013 4.84352 R18 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 R19 4.64289 -0.00001 0.00000 0.00015 0.00015 4.64304 R20 1.90448 0.00000 0.00000 -0.00007 -0.00007 1.90441 R21 1.90456 0.00000 0.00000 -0.00006 -0.00006 1.90450 A1 2.10958 0.00000 0.00000 0.00005 0.00005 2.10962 A2 2.09628 0.00000 0.00000 0.00002 0.00002 2.09630 A3 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 A4 1.90202 -0.00001 0.00000 -0.00007 -0.00007 1.90196 A5 2.11879 0.00000 0.00000 0.00024 0.00024 2.11902 A6 1.99767 0.00001 0.00000 0.00009 0.00009 1.99776 A7 1.76211 -0.00002 0.00000 -0.00035 -0.00035 1.76176 A8 1.90186 0.00000 0.00000 0.00003 0.00003 1.90190 A9 1.85558 0.00000 0.00000 0.00013 0.00013 1.85571 A10 2.12977 -0.00001 0.00000 -0.00006 -0.00006 2.12970 A11 2.10743 -0.00001 0.00000 -0.00006 -0.00006 2.10737 A12 1.67155 0.00000 0.00000 -0.00023 -0.00023 1.67132 A13 2.04405 0.00002 0.00000 0.00016 0.00016 2.04421 A14 1.89459 0.00000 0.00000 -0.00022 -0.00022 1.89438 A15 1.77394 0.00001 0.00000 0.00011 0.00011 1.77404 A16 1.73221 0.00000 0.00000 -0.00030 -0.00030 1.73190 A17 2.06873 -0.00001 0.00000 -0.00005 -0.00005 2.06868 A18 1.65788 0.00000 0.00000 0.00001 0.00001 1.65789 A19 2.02776 0.00000 0.00000 0.00015 0.00015 2.02792 A20 1.91598 0.00001 0.00000 0.00021 0.00021 1.91620 A21 2.22945 0.00000 0.00000 -0.00039 -0.00039 2.22907 A22 1.55758 -0.00001 0.00000 -0.00052 -0.00052 1.55706 A23 2.06660 0.00001 0.00000 0.00043 0.00043 2.06703 A24 1.24210 0.00000 0.00000 0.00005 0.00005 1.24215 A25 2.13238 0.00000 0.00000 -0.00004 -0.00004 2.13233 A26 2.16307 0.00001 0.00000 0.00018 0.00018 2.16325 A27 1.45079 -0.00002 0.00000 -0.00072 -0.00072 1.45006 A28 1.97569 -0.00001 0.00000 -0.00010 -0.00010 1.97560 A29 1.79041 0.00001 0.00000 0.00060 0.00060 1.79102 A30 1.63202 0.00000 0.00000 0.00001 0.00001 1.63203 A31 2.17639 -0.00001 0.00000 0.00007 0.00007 2.17646 A32 2.02327 0.00000 0.00000 -0.00009 -0.00009 2.02319 A33 2.08136 0.00001 0.00000 0.00001 0.00001 2.08137 A34 2.09828 0.00001 0.00000 0.00032 0.00032 2.09860 A35 2.10324 0.00001 0.00000 0.00028 0.00028 2.10352 A36 2.01077 -0.00001 0.00000 0.00036 0.00036 2.01112 A37 1.19730 -0.00002 0.00000 0.00029 0.00029 1.19759 D1 1.28320 0.00001 0.00000 0.00014 0.00014 1.28334 D2 -0.70174 -0.00001 0.00000 0.00019 0.00019 -0.70155 D3 -3.04230 -0.00001 0.00000 -0.00028 -0.00028 -3.04257 D4 -1.71791 0.00001 0.00000 -0.00013 -0.00013 -1.71804 D5 2.58034 -0.00001 0.00000 -0.00008 -0.00008 2.58026 D6 0.23978 -0.00002 0.00000 -0.00055 -0.00055 0.23924 D7 0.09226 0.00000 0.00000 0.00043 0.00043 0.09268 D8 -2.97801 0.00000 0.00000 0.00064 0.00064 -2.97736 D9 3.09551 0.00000 0.00000 0.00069 0.00069 3.09621 D10 0.02525 0.00001 0.00000 0.00091 0.00091 0.02616 D11 -1.09320 -0.00001 0.00000 0.00025 0.00025 -1.09295 D12 2.99616 0.00000 0.00000 0.00035 0.00035 2.99651 D13 1.03171 -0.00001 0.00000 0.00019 0.00019 1.03190 D14 3.08102 0.00000 0.00000 0.00035 0.00035 3.08138 D15 0.88720 0.00001 0.00000 0.00045 0.00045 0.88765 D16 -1.07725 0.00000 0.00000 0.00029 0.00029 -1.07696 D17 2.49358 0.00000 0.00000 -0.00028 -0.00028 2.49330 D18 -1.41113 0.00001 0.00000 0.00018 0.00018 -1.41094 D19 0.15153 0.00000 0.00000 -0.00038 -0.00038 0.15115 D20 2.16092 0.00000 0.00000 -0.00043 -0.00043 2.16048 D21 0.60453 0.00000 0.00000 -0.00033 -0.00033 0.60420 D22 -1.78101 0.00000 0.00000 0.00005 0.00005 -1.78096 D23 -1.73102 0.00000 0.00000 -0.00015 -0.00015 -1.73117 D24 0.27837 0.00000 0.00000 -0.00020 -0.00020 0.27817 D25 -1.27802 0.00000 0.00000 -0.00010 -0.00010 -1.27812 D26 2.61962 0.00000 0.00000 0.00028 0.00028 2.61991 D27 1.47930 0.00000 0.00000 -0.00083 -0.00083 1.47847 D28 -2.79450 0.00000 0.00000 -0.00089 -0.00089 -2.79539 D29 1.93230 0.00000 0.00000 -0.00079 -0.00079 1.93151 D30 -0.45325 0.00000 0.00000 -0.00040 -0.00040 -0.45365 D31 0.74839 0.00001 0.00000 0.00053 0.00053 0.74892 D32 2.96060 0.00000 0.00000 0.00030 0.00030 2.96090 D33 -1.45890 0.00000 0.00000 0.00013 0.00013 -1.45878 D34 2.94404 0.00000 0.00000 0.00040 0.00040 2.94445 D35 -1.12693 0.00000 0.00000 0.00017 0.00017 -1.12676 D36 0.73675 -0.00001 0.00000 0.00000 0.00000 0.73675 D37 2.91372 0.00000 0.00000 0.00038 0.00038 2.91410 D38 0.18657 -0.00002 0.00000 -0.00239 -0.00239 0.18418 D39 0.93543 0.00000 0.00000 0.00041 0.00041 0.93584 D40 -1.79172 -0.00002 0.00000 -0.00236 -0.00236 -1.79408 D41 -0.29423 0.00000 0.00000 0.00103 0.00103 -0.29320 D42 -3.02138 -0.00002 0.00000 -0.00174 -0.00174 -3.02312 D43 2.11668 0.00001 0.00000 0.00052 0.00052 2.11720 D44 -0.88332 -0.00001 0.00000 -0.00049 -0.00049 -0.88381 D45 2.18473 -0.00001 0.00000 -0.00072 -0.00072 2.18402 D46 -3.04103 0.00000 0.00000 -0.00062 -0.00062 -3.04166 D47 0.02702 -0.00001 0.00000 -0.00085 -0.00085 0.02617 D48 0.27813 -0.00001 0.00000 -0.00086 -0.00086 0.27727 D49 -2.93700 -0.00002 0.00000 -0.00109 -0.00109 -2.93809 D50 -1.28581 0.00000 0.00000 -0.00036 -0.00036 -1.28617 D51 1.78225 -0.00001 0.00000 -0.00058 -0.00058 1.78166 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.035106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166780 1.470982 0.043008 2 6 0 -3.348915 0.189115 -0.480988 3 6 0 -1.063950 -0.689710 0.464977 4 6 0 -2.436540 -0.998626 0.537661 5 6 0 -0.883864 1.692412 -0.840257 6 6 0 -1.933187 2.150428 -0.110243 7 1 0 -3.922931 1.908628 0.684810 8 1 0 -2.779785 -1.951774 0.126187 9 1 0 0.064614 2.196078 -0.856697 10 1 0 -1.822093 3.077277 0.464243 11 7 0 -0.208363 -1.367730 -0.367116 12 1 0 0.715364 -1.007691 -0.547945 13 1 0 -0.567085 -2.000241 -1.064929 14 1 0 -2.949192 -0.089172 -1.467182 15 1 0 -0.956650 0.905876 -1.564413 16 1 0 -2.924248 -0.813575 1.503311 17 1 0 -0.622531 0.070552 1.127139 18 17 0 -5.018489 -0.444403 -0.329140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396756 0.000000 3 C 3.044427 2.624547 0.000000 4 C 2.622384 1.811299 1.408799 0.000000 5 C 2.457822 2.909544 2.722237 3.398698 0.000000 6 C 1.416645 2.447137 3.025364 3.254180 1.357857 7 H 1.084070 2.155296 3.869555 3.268507 3.407125 8 H 3.445568 2.296949 2.156774 1.093443 4.220026 9 H 3.431783 3.977591 3.368716 4.290238 1.074039 10 H 2.136774 3.400900 3.842521 4.122611 2.121283 11 N 4.120524 3.507107 1.372632 2.433029 3.169327 12 H 4.643715 4.237357 2.071976 3.333635 3.151751 13 H 4.476083 3.587874 2.074844 2.658268 3.713019 14 H 2.182224 1.099910 2.765505 2.260379 2.798689 15 H 2.790666 2.722220 2.583762 3.199362 1.071606 16 H 2.722225 2.263442 2.134054 1.097535 3.991923 17 H 3.099959 3.167539 1.100594 2.186609 2.563079 18 Cl 2.689985 1.792172 4.040937 2.779382 4.682130 6 7 8 9 10 6 C 0.000000 7 H 2.156306 0.000000 8 H 4.195317 4.064670 0.000000 9 H 2.133187 4.284785 5.124582 0.000000 10 H 1.096096 2.414106 5.130575 2.465980 0.000000 11 N 3.926631 5.063505 2.682660 3.607621 4.801392 12 H 4.144891 5.615904 3.682637 3.283738 4.914283 13 H 4.472774 5.440822 2.513394 4.248705 5.449275 14 H 2.808800 3.093613 2.456992 3.831199 3.876487 15 H 2.148754 3.855300 3.787890 1.791219 3.095064 16 H 3.517253 3.012922 1.792439 4.853962 4.175301 17 H 2.752239 3.803527 3.121771 2.987580 3.304357 18 Cl 4.037344 2.786592 2.737021 5.752251 4.821683 11 12 13 14 15 11 N 0.000000 12 H 1.007770 0.000000 13 H 1.007817 1.702088 0.000000 14 H 3.218229 3.888142 3.080328 0.000000 15 H 2.676329 2.736892 2.974350 2.229304 0.000000 16 H 3.343892 4.182357 3.682424 3.057648 4.029749 17 H 2.114943 2.399683 3.016027 3.488462 2.837932 18 Cl 4.898090 5.765608 4.772527 2.388162 4.455074 16 17 18 16 H 0.000000 17 H 2.494211 0.000000 18 Cl 2.807135 4.659439 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.486942 1.382233 0.315660 2 6 0 -0.771376 0.164109 -0.305790 3 6 0 1.419588 -0.976374 0.581466 4 6 0 0.024960 -1.171214 0.623492 5 6 0 1.816521 1.473652 -0.536742 6 6 0 0.801628 1.963184 0.220969 7 1 0 -1.210464 1.833108 0.985313 8 1 0 -0.393333 -2.057509 0.138589 9 1 0 2.804513 1.894023 -0.509889 10 1 0 0.984518 2.830877 0.865240 11 7 0 2.223927 -1.660134 -0.295820 12 1 0 3.176935 -1.367863 -0.443986 13 1 0 1.820761 -2.204860 -1.041759 14 1 0 -0.385466 -0.071814 -1.308394 15 1 0 1.685445 0.753417 -1.319316 16 1 0 -0.456302 -1.018822 1.598041 17 1 0 1.916417 -0.309115 1.302045 18 17 0 -2.490399 -0.333768 -0.211145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699379 1.1854028 0.8545845 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2928900419 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000012 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.880974078619E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0032 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 -0.000008979 -0.000011150 -0.000001158 2 6 -0.000009065 0.000005506 -0.000011793 3 6 -0.000008814 -0.000010708 -0.000016500 4 6 0.000020815 0.000002845 0.000004973 5 6 -0.000000796 0.000003897 -0.000012096 6 6 0.000009467 -0.000004379 0.000015440 7 1 -0.000000296 0.000001587 -0.000000639 8 1 -0.000002826 0.000014058 -0.000005004 9 1 -0.000001915 0.000001520 -0.000004150 10 1 0.000001776 -0.000001175 0.000001874 11 7 -0.000016356 0.000017981 0.000028974 12 1 -0.000003988 0.000000491 -0.000009236 13 1 0.000004180 -0.000001679 0.000002087 14 1 0.000002977 -0.000005887 0.000005519 15 1 0.000005099 -0.000006243 0.000011668 16 1 0.000004778 -0.000002075 -0.000001293 17 1 -0.000006428 -0.000005521 -0.000010838 18 17 0.000010370 0.000000932 0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028974 RMS 0.000008950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031600 RMS 0.000005060 Search for a saddle point. Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04577 0.00153 0.00216 0.00522 0.00555 Eigenvalues --- 0.00700 0.00896 0.00950 0.01446 0.01765 Eigenvalues --- 0.01951 0.02030 0.02362 0.02794 0.02921 Eigenvalues --- 0.03143 0.03927 0.04510 0.04964 0.05191 Eigenvalues --- 0.05369 0.06063 0.06608 0.08095 0.09124 Eigenvalues --- 0.09243 0.10432 0.10855 0.11379 0.12787 Eigenvalues --- 0.13176 0.16631 0.21920 0.22660 0.24615 Eigenvalues --- 0.25804 0.26273 0.27094 0.27324 0.27596 Eigenvalues --- 0.28070 0.28716 0.28985 0.39268 0.49031 Eigenvalues --- 0.60591 0.61740 0.67699 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 D17 1 -0.62264 -0.30181 -0.23246 -0.21944 0.18752 A37 R12 D28 D26 D22 1 -0.18082 -0.17626 0.16464 -0.14845 -0.14329 RFO step: Lambda0=8.268840231D-10 Lambda=-4.63510695D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030521 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00001 0.00000 -0.00002 -0.00002 2.63946 R2 2.67707 0.00001 0.00000 0.00002 0.00002 2.67709 R3 2.04860 0.00000 0.00000 0.00000 0.00000 2.04859 R4 3.42286 0.00000 0.00000 -0.00007 -0.00007 3.42279 R5 2.07853 0.00000 0.00000 -0.00002 -0.00002 2.07851 R6 3.38671 -0.00001 0.00000 -0.00003 -0.00003 3.38668 R7 2.66224 -0.00003 0.00000 -0.00004 -0.00004 2.66221 R8 5.14428 0.00000 0.00000 -0.00008 -0.00008 5.14420 R9 2.59390 -0.00003 0.00000 -0.00005 -0.00005 2.59385 R10 2.07982 -0.00001 0.00000 -0.00003 -0.00003 2.07980 R11 2.06631 -0.00001 0.00000 -0.00004 -0.00004 2.06626 R12 4.27150 0.00000 0.00000 -0.00028 -0.00028 4.27122 R13 2.07404 0.00000 0.00000 -0.00001 -0.00001 2.07403 R14 2.56598 0.00000 0.00000 0.00001 0.00001 2.56599 R15 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 R16 2.02504 0.00000 0.00000 -0.00001 -0.00001 2.02504 R17 4.84352 -0.00001 0.00000 -0.00038 -0.00038 4.84314 R18 2.07132 0.00000 0.00000 -0.00001 -0.00001 2.07132 R19 4.64304 -0.00001 0.00000 -0.00081 -0.00081 4.64223 R20 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 R21 1.90450 0.00000 0.00000 0.00000 0.00000 1.90449 A1 2.10962 0.00000 0.00000 0.00001 0.00001 2.10963 A2 2.09630 0.00000 0.00000 0.00002 0.00002 2.09631 A3 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A4 1.90196 0.00000 0.00000 0.00001 0.00001 1.90197 A5 2.11902 0.00000 0.00000 0.00009 0.00009 2.11911 A6 1.99776 0.00000 0.00000 -0.00001 -0.00001 1.99775 A7 1.76176 0.00000 0.00000 -0.00001 -0.00001 1.76175 A8 1.90190 0.00000 0.00000 0.00001 0.00001 1.90191 A9 1.85571 0.00000 0.00000 0.00013 0.00013 1.85584 A10 2.12970 0.00000 0.00000 0.00003 0.00003 2.12974 A11 2.10737 0.00000 0.00000 -0.00003 -0.00003 2.10734 A12 1.67132 0.00000 0.00000 0.00000 0.00000 1.67132 A13 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 A14 1.89438 0.00000 0.00000 -0.00008 -0.00008 1.89430 A15 1.77404 0.00000 0.00000 -0.00012 -0.00012 1.77393 A16 1.73190 0.00000 0.00000 0.00011 0.00011 1.73201 A17 2.06868 0.00000 0.00000 0.00007 0.00007 2.06875 A18 1.65789 0.00000 0.00000 0.00005 0.00005 1.65795 A19 2.02792 0.00000 0.00000 -0.00002 -0.00002 2.02790 A20 1.91620 0.00000 0.00000 0.00002 0.00002 1.91621 A21 2.22907 0.00000 0.00000 0.00012 0.00012 2.22919 A22 1.55706 -0.00001 0.00000 -0.00023 -0.00023 1.55684 A23 2.06703 0.00000 0.00000 0.00025 0.00025 2.06728 A24 1.24215 0.00000 0.00000 -0.00004 -0.00004 1.24211 A25 2.13233 0.00000 0.00000 0.00001 0.00001 2.13234 A26 2.16325 0.00000 0.00000 0.00002 0.00002 2.16327 A27 1.45006 -0.00001 0.00000 -0.00041 -0.00041 1.44966 A28 1.97560 0.00000 0.00000 -0.00002 -0.00002 1.97557 A29 1.79102 0.00000 0.00000 0.00037 0.00037 1.79139 A30 1.63203 0.00000 0.00000 0.00001 0.00001 1.63204 A31 2.17646 0.00000 0.00000 0.00000 0.00000 2.17646 A32 2.02319 0.00000 0.00000 0.00001 0.00001 2.02320 A33 2.08137 0.00000 0.00000 -0.00001 -0.00001 2.08136 A34 2.09860 0.00000 0.00000 0.00003 0.00003 2.09863 A35 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 A36 2.01112 -0.00001 0.00000 -0.00007 -0.00007 2.01106 A37 1.19759 0.00000 0.00000 0.00022 0.00022 1.19781 D1 1.28334 0.00000 0.00000 -0.00002 -0.00002 1.28332 D2 -0.70155 0.00000 0.00000 0.00009 0.00009 -0.70146 D3 -3.04257 0.00000 0.00000 -0.00003 -0.00003 -3.04260 D4 -1.71804 0.00000 0.00000 -0.00014 -0.00014 -1.71817 D5 2.58026 0.00000 0.00000 -0.00003 -0.00003 2.58023 D6 0.23924 0.00000 0.00000 -0.00015 -0.00015 0.23909 D7 0.09268 0.00000 0.00000 0.00018 0.00018 0.09286 D8 -2.97736 0.00000 0.00000 0.00009 0.00009 -2.97727 D9 3.09621 0.00000 0.00000 0.00030 0.00030 3.09650 D10 0.02616 0.00000 0.00000 0.00021 0.00021 0.02638 D11 -1.09295 0.00000 0.00000 0.00032 0.00032 -1.09263 D12 2.99651 0.00000 0.00000 0.00034 0.00034 2.99685 D13 1.03190 0.00000 0.00000 0.00032 0.00032 1.03222 D14 3.08138 0.00000 0.00000 0.00033 0.00033 3.08170 D15 0.88765 0.00000 0.00000 0.00035 0.00035 0.88800 D16 -1.07696 0.00000 0.00000 0.00033 0.00033 -1.07663 D17 2.49330 0.00000 0.00000 -0.00010 -0.00010 2.49320 D18 -1.41094 0.00000 0.00000 0.00001 0.00001 -1.41094 D19 0.15115 0.00000 0.00000 -0.00036 -0.00036 0.15079 D20 2.16048 0.00000 0.00000 -0.00053 -0.00053 2.15995 D21 0.60420 0.00000 0.00000 -0.00024 -0.00024 0.60395 D22 -1.78096 0.00000 0.00000 -0.00043 -0.00043 -1.78140 D23 -1.73117 0.00000 0.00000 -0.00048 -0.00048 -1.73164 D24 0.27817 0.00000 0.00000 -0.00065 -0.00065 0.27752 D25 -1.27812 0.00000 0.00000 -0.00036 -0.00036 -1.27848 D26 2.61991 0.00000 0.00000 -0.00055 -0.00055 2.61936 D27 1.47847 0.00000 0.00000 -0.00047 -0.00047 1.47800 D28 -2.79539 0.00000 0.00000 -0.00064 -0.00064 -2.79603 D29 1.93151 0.00000 0.00000 -0.00035 -0.00035 1.93116 D30 -0.45365 0.00000 0.00000 -0.00054 -0.00054 -0.45419 D31 0.74892 0.00000 0.00000 0.00042 0.00042 0.74934 D32 2.96090 0.00000 0.00000 0.00037 0.00037 2.96128 D33 -1.45878 0.00000 0.00000 0.00028 0.00028 -1.45849 D34 2.94445 0.00000 0.00000 0.00049 0.00049 2.94494 D35 -1.12676 0.00000 0.00000 0.00045 0.00045 -1.12630 D36 0.73675 0.00000 0.00000 0.00036 0.00036 0.73711 D37 2.91410 0.00000 0.00000 -0.00059 -0.00059 2.91351 D38 0.18418 0.00000 0.00000 -0.00050 -0.00050 0.18368 D39 0.93584 -0.00001 0.00000 -0.00077 -0.00077 0.93507 D40 -1.79408 0.00000 0.00000 -0.00067 -0.00067 -1.79475 D41 -0.29320 0.00000 0.00000 -0.00060 -0.00060 -0.29380 D42 -3.02312 0.00000 0.00000 -0.00051 -0.00051 -3.02362 D43 2.11720 0.00000 0.00000 0.00028 0.00028 2.11749 D44 -0.88381 0.00000 0.00000 -0.00022 -0.00022 -0.88403 D45 2.18402 0.00000 0.00000 -0.00013 -0.00013 2.18389 D46 -3.04166 0.00000 0.00000 -0.00037 -0.00037 -3.04202 D47 0.02617 0.00000 0.00000 -0.00028 -0.00028 0.02589 D48 0.27727 -0.00001 0.00000 -0.00044 -0.00044 0.27683 D49 -2.93809 -0.00001 0.00000 -0.00036 -0.00036 -2.93844 D50 -1.28617 0.00000 0.00000 -0.00018 -0.00018 -1.28635 D51 1.78166 0.00000 0.00000 -0.00009 -0.00009 1.78157 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.276214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4166 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8113 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0999 -DE/DX = 0.0 ! ! R6 R(2,18) 1.7922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R8 R(3,5) 2.7222 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3726 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,14) 2.2604 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3579 -DE/DX = 0.0 ! ! R15 R(5,9) 1.074 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0716 -DE/DX = 0.0 ! ! R17 R(5,17) 2.5631 -DE/DX = 0.0 ! ! R18 R(6,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,14) 2.457 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0078 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0078 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8726 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.109 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.542 -DE/DX = 0.0 ! ! A4 A(1,2,4) 108.974 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.4112 -DE/DX = 0.0 ! ! A6 A(1,2,18) 114.4632 -DE/DX = 0.0 ! ! A7 A(4,2,18) 100.9415 -DE/DX = 0.0 ! ! A8 A(14,2,18) 108.9708 -DE/DX = 0.0 ! ! A9 A(4,3,5) 106.3241 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.0231 -DE/DX = 0.0 ! ! A11 A(4,3,17) 120.7435 -DE/DX = 0.0 ! ! A12 A(5,3,11) 95.7594 -DE/DX = 0.0 ! ! A13 A(11,3,17) 117.1248 -DE/DX = 0.0 ! ! A14 A(2,4,3) 108.5398 -DE/DX = 0.0 ! ! A15 A(2,4,8) 101.6453 -DE/DX = 0.0 ! ! A16 A(2,4,16) 99.2308 -DE/DX = 0.0 ! ! A17 A(3,4,8) 118.5269 -DE/DX = 0.0 ! ! A18 A(3,4,14) 94.9902 -DE/DX = 0.0 ! ! A19 A(3,4,16) 116.1912 -DE/DX = 0.0 ! ! A20 A(8,4,16) 109.7899 -DE/DX = 0.0 ! ! A21 A(14,4,16) 127.7161 -DE/DX = 0.0 ! ! A22 A(3,5,6) 89.2132 -DE/DX = 0.0 ! ! A23 A(3,5,9) 118.4319 -DE/DX = 0.0 ! ! A24 A(3,5,15) 71.1701 -DE/DX = 0.0 ! ! A25 A(6,5,9) 122.1736 -DE/DX = 0.0 ! ! A26 A(6,5,15) 123.9449 -DE/DX = 0.0 ! ! A27 A(6,5,17) 83.0825 -DE/DX = 0.0 ! ! A28 A(9,5,15) 113.1933 -DE/DX = 0.0 ! ! A29 A(9,5,17) 102.6178 -DE/DX = 0.0 ! ! A30 A(15,5,17) 93.5082 -DE/DX = 0.0 ! ! A31 A(1,6,5) 124.7018 -DE/DX = 0.0 ! ! A32 A(1,6,10) 115.9201 -DE/DX = 0.0 ! ! A33 A(5,6,10) 119.2538 -DE/DX = 0.0 ! ! A34 A(3,11,12) 120.2411 -DE/DX = 0.0 ! ! A35 A(3,11,13) 120.5228 -DE/DX = 0.0 ! ! A36 A(12,11,13) 115.2289 -DE/DX = 0.0 ! ! A37 A(2,14,8) 68.6171 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 73.5299 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -40.1957 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -174.3266 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -98.4362 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) 147.8382 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) 13.7073 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 5.3102 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -170.5902 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.3996 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 1.4991 -DE/DX = 0.0 ! ! D11 D(1,2,4,3) -62.6213 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 171.6876 -DE/DX = 0.0 ! ! D13 D(1,2,4,16) 59.1235 -DE/DX = 0.0 ! ! D14 D(18,2,4,3) 176.5498 -DE/DX = 0.0 ! ! D15 D(18,2,4,8) 50.8587 -DE/DX = 0.0 ! ! D16 D(18,2,4,16) -61.7054 -DE/DX = 0.0 ! ! D17 D(1,2,14,8) 142.8554 -DE/DX = 0.0 ! ! D18 D(18,2,14,8) -80.8412 -DE/DX = 0.0 ! ! D19 D(5,3,4,2) 8.6604 -DE/DX = 0.0 ! ! D20 D(5,3,4,8) 123.7866 -DE/DX = 0.0 ! ! D21 D(5,3,4,14) 34.6179 -DE/DX = 0.0 ! ! D22 D(5,3,4,16) -102.0416 -DE/DX = 0.0 ! ! D23 D(11,3,4,2) -99.1885 -DE/DX = 0.0 ! ! D24 D(11,3,4,8) 15.9377 -DE/DX = 0.0 ! ! D25 D(11,3,4,14) -73.2309 -DE/DX = 0.0 ! ! D26 D(11,3,4,16) 150.1095 -DE/DX = 0.0 ! ! D27 D(17,3,4,2) 84.7099 -DE/DX = 0.0 ! ! D28 D(17,3,4,8) -160.1639 -DE/DX = 0.0 ! ! D29 D(17,3,4,14) 110.6675 -DE/DX = 0.0 ! ! D30 D(17,3,4,16) -25.9921 -DE/DX = 0.0 ! ! D31 D(4,3,5,6) 42.9101 -DE/DX = 0.0 ! ! D32 D(4,3,5,9) 169.6472 -DE/DX = 0.0 ! ! D33 D(4,3,5,15) -83.5817 -DE/DX = 0.0 ! ! D34 D(11,3,5,6) 168.7045 -DE/DX = 0.0 ! ! D35 D(11,3,5,9) -64.5584 -DE/DX = 0.0 ! ! D36 D(11,3,5,15) 42.2126 -DE/DX = 0.0 ! ! D37 D(4,3,11,12) 166.9654 -DE/DX = 0.0 ! ! D38 D(4,3,11,13) 10.5525 -DE/DX = 0.0 ! ! D39 D(5,3,11,12) 53.6196 -DE/DX = 0.0 ! ! D40 D(5,3,11,13) -102.7933 -DE/DX = 0.0 ! ! D41 D(17,3,11,12) -16.799 -DE/DX = 0.0 ! ! D42 D(17,3,11,13) -173.2119 -DE/DX = 0.0 ! ! D43 D(8,4,14,2) 121.3068 -DE/DX = 0.0 ! ! D44 D(3,5,6,1) -50.6387 -DE/DX = 0.0 ! ! D45 D(3,5,6,10) 125.1349 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) -174.2741 -DE/DX = 0.0 ! ! D47 D(9,5,6,10) 1.4996 -DE/DX = 0.0 ! ! D48 D(15,5,6,1) 15.8864 -DE/DX = 0.0 ! ! D49 D(15,5,6,10) -168.3399 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) -73.6919 -DE/DX = 0.0 ! ! D51 D(17,5,6,10) 102.0818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166780 1.470982 0.043008 2 6 0 -3.348915 0.189115 -0.480988 3 6 0 -1.063950 -0.689710 0.464977 4 6 0 -2.436540 -0.998626 0.537661 5 6 0 -0.883864 1.692412 -0.840257 6 6 0 -1.933187 2.150428 -0.110243 7 1 0 -3.922931 1.908628 0.684810 8 1 0 -2.779785 -1.951774 0.126187 9 1 0 0.064614 2.196078 -0.856697 10 1 0 -1.822093 3.077277 0.464243 11 7 0 -0.208363 -1.367730 -0.367116 12 1 0 0.715364 -1.007691 -0.547945 13 1 0 -0.567085 -2.000241 -1.064929 14 1 0 -2.949192 -0.089172 -1.467182 15 1 0 -0.956650 0.905876 -1.564413 16 1 0 -2.924248 -0.813575 1.503311 17 1 0 -0.622531 0.070552 1.127139 18 17 0 -5.018489 -0.444403 -0.329140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396756 0.000000 3 C 3.044427 2.624547 0.000000 4 C 2.622384 1.811299 1.408799 0.000000 5 C 2.457822 2.909544 2.722237 3.398698 0.000000 6 C 1.416645 2.447137 3.025364 3.254180 1.357857 7 H 1.084070 2.155296 3.869555 3.268507 3.407125 8 H 3.445568 2.296949 2.156774 1.093443 4.220026 9 H 3.431783 3.977591 3.368716 4.290238 1.074039 10 H 2.136774 3.400900 3.842521 4.122611 2.121283 11 N 4.120524 3.507107 1.372632 2.433029 3.169327 12 H 4.643715 4.237357 2.071976 3.333635 3.151751 13 H 4.476083 3.587874 2.074844 2.658268 3.713019 14 H 2.182224 1.099910 2.765505 2.260379 2.798689 15 H 2.790666 2.722220 2.583762 3.199362 1.071606 16 H 2.722225 2.263442 2.134054 1.097535 3.991923 17 H 3.099959 3.167539 1.100594 2.186609 2.563079 18 Cl 2.689985 1.792172 4.040937 2.779382 4.682130 6 7 8 9 10 6 C 0.000000 7 H 2.156306 0.000000 8 H 4.195317 4.064670 0.000000 9 H 2.133187 4.284785 5.124582 0.000000 10 H 1.096096 2.414106 5.130575 2.465980 0.000000 11 N 3.926631 5.063505 2.682660 3.607621 4.801392 12 H 4.144891 5.615904 3.682637 3.283738 4.914283 13 H 4.472774 5.440822 2.513394 4.248705 5.449275 14 H 2.808800 3.093613 2.456992 3.831199 3.876487 15 H 2.148754 3.855300 3.787890 1.791219 3.095064 16 H 3.517253 3.012922 1.792439 4.853962 4.175301 17 H 2.752239 3.803527 3.121771 2.987580 3.304357 18 Cl 4.037344 2.786592 2.737021 5.752251 4.821683 11 12 13 14 15 11 N 0.000000 12 H 1.007770 0.000000 13 H 1.007817 1.702088 0.000000 14 H 3.218229 3.888142 3.080328 0.000000 15 H 2.676329 2.736892 2.974350 2.229304 0.000000 16 H 3.343892 4.182357 3.682424 3.057648 4.029749 17 H 2.114943 2.399683 3.016027 3.488462 2.837932 18 Cl 4.898090 5.765608 4.772527 2.388162 4.455074 16 17 18 16 H 0.000000 17 H 2.494211 0.000000 18 Cl 2.807135 4.659439 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.486942 1.382233 0.315660 2 6 0 -0.771376 0.164109 -0.305790 3 6 0 1.419588 -0.976374 0.581466 4 6 0 0.024960 -1.171214 0.623492 5 6 0 1.816521 1.473652 -0.536742 6 6 0 0.801628 1.963184 0.220969 7 1 0 -1.210464 1.833108 0.985313 8 1 0 -0.393333 -2.057509 0.138589 9 1 0 2.804513 1.894023 -0.509889 10 1 0 0.984518 2.830877 0.865240 11 7 0 2.223927 -1.660134 -0.295820 12 1 0 3.176935 -1.367863 -0.443986 13 1 0 1.820761 -2.204860 -1.041759 14 1 0 -0.385466 -0.071814 -1.308394 15 1 0 1.685445 0.753417 -1.319316 16 1 0 -0.456302 -1.018822 1.598041 17 1 0 1.916417 -0.309115 1.302045 18 17 0 -2.490399 -0.333768 -0.211145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699379 1.1854028 0.8545845 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22001 -1.05068 -0.97579 -0.95964 -0.88730 Alpha occ. eigenvalues -- -0.81015 -0.78077 -0.70457 -0.66661 -0.63049 Alpha occ. eigenvalues -- -0.59785 -0.55503 -0.53273 -0.51656 -0.49870 Alpha occ. eigenvalues -- -0.48650 -0.44862 -0.44322 -0.43147 -0.39495 Alpha occ. eigenvalues -- -0.38871 -0.36588 -0.26992 Alpha virt. eigenvalues -- -0.02755 0.04698 0.05311 0.06830 0.09937 Alpha virt. eigenvalues -- 0.15026 0.16447 0.18422 0.18909 0.19498 Alpha virt. eigenvalues -- 0.20610 0.21185 0.21474 0.22388 0.22872 Alpha virt. eigenvalues -- 0.23354 0.25256 0.25751 0.26829 3.30680 Alpha virt. eigenvalues -- 3.30975 3.31066 3.33123 3.33141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.22001 -1.05068 -0.97579 -0.95964 -0.88730 1 1 C 1S 0.02239 0.38996 -0.20113 0.13665 -0.33787 2 1PX 0.00838 0.05382 -0.15700 -0.00781 0.09994 3 1PY -0.01199 -0.10302 -0.09518 0.00379 0.13301 4 1PZ -0.00449 -0.05813 0.00577 -0.02605 0.04353 5 2 C 1S 0.04198 0.46532 0.13087 0.11431 -0.37217 6 1PX 0.01918 0.03996 -0.10047 -0.10942 -0.05198 7 1PY -0.01029 0.04598 -0.11673 0.08001 -0.13107 8 1PZ 0.00440 0.05187 -0.00102 -0.02665 -0.03269 9 3 C 1S 0.37628 0.17402 0.09985 -0.38953 0.22506 10 1PX 0.10341 -0.14362 -0.08550 0.18132 0.00817 11 1PY -0.10211 0.04602 -0.03453 0.00360 0.01326 12 1PZ -0.14250 0.03297 0.01209 -0.06264 0.03851 13 4 C 1S 0.13081 0.32836 0.21729 -0.42770 0.03586 14 1PX 0.08818 0.00884 -0.00003 -0.14442 0.11844 15 1PY -0.00521 0.07465 -0.00774 0.01229 -0.05154 16 1PZ -0.02810 -0.02550 -0.00893 -0.02811 0.03966 17 5 C 1S 0.03486 0.20958 -0.38298 0.06374 0.36577 18 1PX -0.00498 -0.09052 0.10888 -0.02650 -0.00314 19 1PY -0.01668 0.00500 -0.05250 0.02244 0.04352 20 1PZ 0.00299 0.04526 -0.07711 0.00917 0.04403 21 6 C 1S 0.02328 0.31468 -0.47881 0.11534 0.17318 22 1PX 0.00273 -0.04286 -0.04191 -0.01920 0.22088 23 1PY -0.01312 -0.08550 0.04741 -0.00524 0.02618 24 1PZ -0.00392 -0.02986 0.04859 -0.01185 -0.06051 25 7 H 1S 0.00517 0.12931 -0.06122 0.05883 -0.14608 26 8 H 1S 0.05688 0.12766 0.10682 -0.16342 0.00393 27 9 H 1S 0.01276 0.06369 -0.14519 0.02333 0.18103 28 10 H 1S 0.00582 0.10262 -0.19018 0.04631 0.08997 29 11 N 1S 0.78246 -0.17225 -0.04061 0.19734 -0.09811 30 1PX -0.05677 -0.06015 -0.05115 0.14985 -0.07441 31 1PY 0.07481 0.01829 -0.00429 -0.05169 0.07247 32 1PZ 0.01693 0.03959 0.02671 -0.13002 0.11895 33 12 H 1S 0.26787 -0.08364 -0.04261 0.13924 -0.06548 34 13 H 1S 0.27054 -0.06039 -0.00922 0.09353 -0.08577 35 14 H 1S 0.02764 0.19580 0.04532 0.02898 -0.14992 36 15 H 1S 0.03364 0.09712 -0.14462 0.02113 0.13864 37 16 H 1S 0.03330 0.14555 0.09402 -0.16995 -0.00001 38 17 H 1S 0.11452 0.08026 0.00905 -0.15209 0.12705 39 18 Cl 1S 0.00780 0.28801 0.53993 0.57705 0.47436 40 1PX 0.00930 0.14964 0.11449 0.07439 -0.09783 41 1PY 0.00004 0.04026 0.01355 0.04258 -0.05236 42 1PZ 0.00005 0.00219 -0.00473 -0.01465 -0.00618 43 1D 0 -0.00219 -0.01558 -0.00380 -0.00139 0.01112 44 1D+1 0.00055 0.00293 0.00047 -0.00484 -0.00036 45 1D-1 -0.00019 0.00020 -0.00161 0.00160 -0.00166 46 1D+2 0.00332 0.02053 0.00852 -0.00110 -0.01170 47 1D-2 -0.00051 0.01239 -0.00325 0.01083 -0.01515 6 7 8 9 10 O O O O O Eigenvalues -- -0.81015 -0.78077 -0.70457 -0.66661 -0.63049 1 1 C 1S 0.29873 -0.12584 0.00361 -0.27084 0.10628 2 1PX 0.01778 -0.12391 -0.00724 0.20267 -0.18007 3 1PY 0.10642 -0.21400 -0.00211 0.05543 0.06320 4 1PZ 0.06025 -0.13361 0.06199 -0.08115 0.12509 5 2 C 1S -0.13675 0.30162 -0.05688 0.17671 -0.04258 6 1PX -0.01762 -0.00725 -0.01299 0.01650 -0.15179 7 1PY 0.18005 0.03429 -0.03517 -0.25539 -0.01136 8 1PZ 0.06993 -0.12055 0.11856 -0.26847 0.13509 9 3 C 1S 0.33197 0.16565 -0.04417 -0.02139 -0.13151 10 1PX 0.19618 0.23242 0.05163 0.12754 0.22402 11 1PY 0.02547 0.10435 0.22400 -0.03520 -0.27524 12 1PZ 0.05711 -0.00317 0.26032 -0.07754 -0.25038 13 4 C 1S -0.24777 -0.27397 0.16684 -0.01327 0.09990 14 1PX 0.18423 0.03998 -0.15966 -0.11154 -0.29056 15 1PY 0.04534 0.11969 0.06046 -0.03454 -0.24497 16 1PZ 0.05213 -0.06503 0.18789 -0.14927 -0.05237 17 5 C 1S -0.31444 0.23795 -0.00882 -0.22841 0.10199 18 1PX -0.05317 0.09494 0.02618 -0.17765 0.14908 19 1PY -0.01146 -0.09201 -0.00844 0.13979 0.04574 20 1PZ 0.04802 -0.09851 0.01606 0.19058 -0.05709 21 6 C 1S 0.08815 -0.27332 -0.00886 0.27445 -0.04625 22 1PX -0.22364 0.14126 0.00422 0.07369 0.01363 23 1PY 0.01511 -0.09379 0.00040 0.14945 0.08587 24 1PZ 0.11683 -0.13091 0.03303 0.08248 0.03168 25 7 H 1S 0.17452 -0.10726 0.02633 -0.22551 0.18856 26 8 H 1S -0.19219 -0.17497 0.03696 0.08147 0.25416 27 9 H 1S -0.17729 0.14200 0.00980 -0.17915 0.14760 28 10 H 1S 0.06495 -0.19791 0.00841 0.24111 0.03706 29 11 N 1S -0.07344 -0.06049 0.01294 0.00958 0.04339 30 1PX -0.07010 0.03991 0.63577 0.07106 -0.07307 31 1PY 0.18674 0.21388 0.15539 0.14211 0.21977 32 1PZ 0.28829 0.21324 0.00047 0.17124 0.37816 33 12 H 1S -0.05957 0.02405 0.43458 0.05199 -0.03518 34 13 H 1S -0.19972 -0.19847 -0.21400 -0.15459 -0.25159 35 14 H 1S -0.13503 0.20438 -0.09751 0.27254 -0.12850 36 15 H 1S -0.16750 0.19423 -0.01253 -0.23175 0.03983 37 16 H 1S -0.12584 -0.15775 0.22386 -0.06307 0.08547 38 17 H 1S 0.22164 0.16842 0.18054 -0.02395 -0.21980 39 18 Cl 1S 0.12118 -0.13395 0.00017 -0.06446 -0.05079 40 1PX -0.09321 0.11305 0.00502 0.14239 0.12030 41 1PY 0.02988 0.05598 -0.01874 -0.05362 0.02166 42 1PZ 0.01101 -0.04084 0.04517 -0.09147 0.06291 43 1D 0 0.00396 -0.00492 0.00074 -0.00275 -0.00375 44 1D+1 0.00182 -0.00961 0.00816 -0.01188 0.00763 45 1D-1 0.00407 -0.00084 -0.00021 -0.00475 0.00141 46 1D+2 -0.01189 0.00935 0.00041 0.01224 -0.00049 47 1D-2 0.00882 0.01064 -0.00356 -0.00714 -0.00140 11 12 13 14 15 O O O O O Eigenvalues -- -0.59785 -0.55503 -0.53273 -0.51656 -0.49870 1 1 C 1S -0.07063 0.06669 0.00195 -0.04387 0.02443 2 1PX -0.29050 -0.07082 -0.13502 0.08520 0.13767 3 1PY -0.04323 0.33300 -0.21713 -0.10250 -0.12107 4 1PZ 0.12203 0.17778 -0.09475 0.20285 -0.07835 5 2 C 1S 0.11656 -0.02140 0.03327 0.01119 0.07262 6 1PX -0.28105 0.00117 0.07658 0.12009 0.36775 7 1PY -0.03048 -0.17750 0.20999 -0.23005 0.08372 8 1PZ 0.09117 -0.28026 0.11852 0.32036 -0.08068 9 3 C 1S 0.08037 0.05841 0.00813 -0.01362 -0.06322 10 1PX 0.03761 -0.18404 -0.37677 0.01702 0.10891 11 1PY 0.07167 0.07478 -0.16203 0.29368 -0.07352 12 1PZ 0.17796 -0.02546 -0.18753 -0.34393 0.02286 13 4 C 1S -0.08080 0.00368 0.05173 0.01140 0.00998 14 1PX 0.01540 0.21428 0.38666 -0.14703 -0.13473 15 1PY 0.11065 -0.05059 0.04863 0.38941 0.13847 16 1PZ 0.13291 -0.25189 -0.15774 -0.20230 0.22227 17 5 C 1S 0.00826 0.01990 -0.00415 -0.02658 -0.03127 18 1PX 0.20222 0.30498 0.03962 0.04654 0.41802 19 1PY 0.24006 -0.09410 0.22161 -0.10011 0.11860 20 1PZ 0.17854 -0.21061 0.17352 0.04545 -0.01257 21 6 C 1S 0.03274 -0.05585 -0.00463 0.00444 -0.04686 22 1PX 0.25898 -0.20692 0.20784 0.02710 -0.10267 23 1PY 0.27752 0.20300 0.06354 -0.02020 0.13697 24 1PZ 0.15677 0.20143 -0.03601 0.16401 0.19584 25 7 H 1S 0.12327 0.22730 -0.03866 -0.00689 -0.11890 26 8 H 1S -0.13551 0.05255 -0.07378 -0.11067 -0.11073 27 9 H 1S 0.18429 0.17430 0.08233 -0.01162 0.29209 28 10 H 1S 0.25594 0.14861 0.04058 0.06530 0.12977 29 11 N 1S 0.00784 -0.06579 -0.00242 -0.03504 0.05686 30 1PX -0.09462 0.14016 0.20715 -0.15935 -0.06832 31 1PY -0.17487 0.07718 0.14001 0.35849 -0.07682 32 1PZ -0.08629 -0.13708 0.04678 -0.23752 0.13441 33 12 H 1S -0.09141 0.12352 0.18556 -0.03381 -0.07181 34 13 H 1S 0.14731 -0.01354 -0.17033 0.01102 -0.01005 35 14 H 1S -0.06713 0.21502 -0.08824 -0.13876 0.16280 36 15 H 1S -0.20284 0.15118 -0.19451 0.01926 -0.09555 37 16 H 1S 0.04661 -0.21754 -0.18392 -0.02317 0.19591 38 17 H 1S 0.16526 -0.00743 -0.29303 -0.03031 -0.02308 39 18 Cl 1S -0.11096 -0.00488 0.03273 0.00674 0.08087 40 1PX 0.30246 0.01488 -0.16482 0.02189 -0.40283 41 1PY 0.14385 -0.03006 0.10071 -0.14027 -0.16775 42 1PZ 0.02475 -0.13765 0.03202 0.18910 -0.00148 43 1D 0 -0.00413 -0.00062 -0.00016 -0.00056 0.00376 44 1D+1 0.00265 -0.01035 0.00080 0.00947 0.00004 45 1D-1 0.00202 0.00141 0.00210 0.00310 -0.00203 46 1D+2 0.00514 0.00002 -0.00410 0.00532 -0.00026 47 1D-2 0.00901 -0.00151 0.00658 -0.00556 -0.00261 16 17 18 19 20 O O O O O Eigenvalues -- -0.48650 -0.44862 -0.44322 -0.43147 -0.39495 1 1 C 1S -0.07474 0.01145 0.07286 0.07542 0.02831 2 1PX 0.04851 -0.34740 -0.10142 0.28876 -0.08967 3 1PY 0.12858 0.11709 0.17156 0.13805 0.17842 4 1PZ 0.01963 -0.02094 0.34226 -0.15554 -0.25098 5 2 C 1S 0.00378 -0.04491 -0.01877 -0.06297 0.00580 6 1PX -0.14514 0.06969 0.12824 -0.20345 -0.00465 7 1PY -0.10298 0.13881 -0.28876 0.01833 0.01686 8 1PZ -0.06881 -0.26627 -0.09492 -0.06259 -0.05539 9 3 C 1S -0.03916 -0.01082 -0.02305 0.01633 0.04512 10 1PX -0.19229 0.06949 -0.02990 -0.02889 -0.01153 11 1PY -0.19533 0.15880 -0.07511 0.06564 0.01747 12 1PZ -0.13754 -0.15407 0.02761 -0.10416 0.01828 13 4 C 1S 0.01678 0.03869 -0.00671 0.00732 -0.02696 14 1PX 0.14949 -0.10542 0.00764 0.02298 0.03653 15 1PY 0.33490 -0.06247 0.20974 -0.05801 -0.00222 16 1PZ 0.43208 0.22388 -0.02066 0.11850 0.02537 17 5 C 1S 0.00623 -0.00081 0.06909 -0.00250 -0.01952 18 1PX -0.10246 -0.18291 -0.06951 0.27899 -0.05004 19 1PY -0.12172 0.07856 0.15243 0.20975 0.31510 20 1PZ -0.20829 0.07349 0.27628 0.18854 -0.21117 21 6 C 1S 0.04315 -0.03290 -0.06155 0.00824 0.00290 22 1PX -0.09706 0.20348 0.12953 -0.24771 -0.12931 23 1PY 0.08493 0.09902 -0.30053 -0.25586 0.22145 24 1PZ -0.00073 -0.14155 -0.14833 -0.10556 -0.34103 25 7 H 1S -0.01537 0.20889 0.30129 -0.13465 0.00276 26 8 H 1S -0.38130 0.01230 -0.12324 -0.00632 -0.02402 27 9 H 1S -0.10374 -0.10610 0.04137 0.27232 0.05046 28 10 H 1S 0.06583 0.00556 -0.29344 -0.26081 -0.04060 29 11 N 1S 0.06774 -0.04640 0.05670 -0.03161 -0.01943 30 1PX -0.01224 -0.14049 0.04674 -0.07097 -0.01513 31 1PY 0.05696 0.38941 -0.19049 0.26664 0.09135 32 1PZ 0.13473 -0.28835 0.19047 -0.19912 -0.08814 33 12 H 1S 0.01104 -0.01195 -0.01568 0.01655 0.01253 34 13 H 1S -0.10924 0.02839 -0.03435 0.00588 0.01187 35 14 H 1S 0.03401 0.17674 0.14962 -0.07849 0.03913 36 15 H 1S 0.18155 -0.03780 -0.19542 -0.25368 -0.05140 37 16 H 1S 0.26629 0.19423 0.00546 0.06501 -0.00155 38 17 H 1S -0.27798 0.01143 -0.04653 -0.02282 0.01769 39 18 Cl 1S -0.03752 0.03241 0.01098 -0.03299 0.00057 40 1PX 0.19919 -0.30620 -0.02147 0.25365 0.13028 41 1PY 0.09514 0.12767 -0.30800 0.08296 -0.40732 42 1PZ -0.05504 -0.18900 -0.05304 -0.25175 0.59110 43 1D 0 0.00271 0.00225 0.00117 0.00062 -0.00106 44 1D+1 -0.00075 -0.00325 -0.00100 -0.00211 -0.00223 45 1D-1 -0.00116 -0.00089 0.00336 -0.00254 -0.00092 46 1D+2 0.00371 -0.00542 0.00179 0.00017 -0.00130 47 1D-2 0.00383 0.00224 -0.00336 0.00011 0.00132 21 22 23 24 25 O O O V V Eigenvalues -- -0.38871 -0.36588 -0.26992 -0.02755 0.04698 1 1 C 1S -0.05148 -0.00124 -0.01074 0.00086 0.02684 2 1PX 0.10197 0.01602 0.22647 0.11326 -0.00122 3 1PY 0.14872 -0.11035 -0.32123 -0.19248 -0.00397 4 1PZ 0.08513 0.09228 0.50041 0.24626 -0.01984 5 2 C 1S 0.00084 0.00286 0.07748 -0.12184 -0.25712 6 1PX 0.02352 -0.06688 0.10066 -0.05069 0.69642 7 1PY -0.13378 0.14097 -0.13849 0.23777 0.07779 8 1PZ -0.12652 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-0.00165 0.00065 -0.01281 26 27 28 29 30 V V V V V Eigenvalues -- 0.05311 0.06830 0.09937 0.15026 0.16447 1 1 C 1S 0.02276 -0.00433 -0.02062 -0.00804 0.00134 2 1PX -0.03356 -0.00170 0.14798 -0.00041 -0.00625 3 1PY 0.06490 -0.00322 -0.23508 -0.00190 -0.01198 4 1PZ -0.10978 0.00739 0.35077 0.01522 -0.00306 5 2 C 1S -0.21095 0.03832 -0.15063 0.00861 -0.00088 6 1PX 0.04940 0.01741 -0.23359 -0.06111 -0.01263 7 1PY 0.29019 -0.06093 0.36948 0.02364 -0.00473 8 1PZ -0.23629 0.04328 -0.27809 -0.02133 -0.01317 9 3 C 1S -0.05767 -0.29277 0.00790 -0.28913 -0.37666 10 1PX -0.02936 -0.26023 -0.02428 0.56519 -0.02726 11 1PY -0.14098 0.23535 -0.14619 0.09847 -0.28867 12 1PZ 0.22253 0.33395 0.12764 0.05120 -0.33060 13 4 C 1S 0.12054 0.01528 0.08734 0.29303 0.11196 14 1PX -0.15065 0.08138 -0.16208 0.58116 0.15400 15 1PY 0.30905 -0.06975 0.29272 0.14342 -0.07648 16 1PZ -0.22782 0.04288 -0.21879 -0.05865 -0.13376 17 5 C 1S -0.02338 0.01533 0.02111 0.00495 -0.00614 18 1PX -0.09155 0.02177 0.06473 0.00078 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0.02378 0.01528 -0.00198 10 1PX -0.22374 0.01955 0.02302 0.10709 0.00209 11 1PY 0.15053 -0.02978 -0.04589 -0.12811 -0.01266 12 1PZ 0.14326 -0.04035 -0.03460 -0.14702 -0.02227 13 4 C 1S -0.00134 -0.01325 -0.01136 -0.07785 0.00030 14 1PX 0.06065 0.00749 -0.00051 0.07976 0.00386 15 1PY 0.08897 0.00762 0.05185 0.37799 0.04269 16 1PZ 0.14098 0.04276 0.01818 0.39342 0.02977 17 5 C 1S -0.00962 0.05059 -0.01147 -0.00321 -0.07215 18 1PX -0.00059 0.02289 -0.04292 -0.01661 0.31909 19 1PY 0.01918 0.07283 0.07177 -0.03227 0.02026 20 1PZ 0.01325 0.07359 0.07924 -0.03450 -0.06051 21 6 C 1S -0.00236 -0.09208 0.03680 0.01147 -0.12834 22 1PX 0.00968 0.21681 -0.09033 -0.04043 0.51892 23 1PY 0.01770 0.23215 0.01885 -0.05803 0.09222 24 1PZ 0.01091 0.10751 0.08388 -0.02876 -0.14997 25 7 H 1S -0.01798 -0.05177 -0.19308 0.02858 0.15888 26 8 H 1S 0.16285 0.06052 0.05332 0.56265 0.03663 27 9 H 1S -0.00814 -0.13095 0.02191 0.03825 -0.28672 28 10 H 1S -0.02648 -0.25392 -0.08481 0.06224 0.03415 29 11 N 1S -0.10009 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Eigenvalues -- 0.21474 0.22388 0.22872 0.23354 0.25256 1 1 C 1S -0.01729 0.20568 0.00226 -0.20620 0.09730 2 1PX -0.01385 -0.06773 -0.01118 -0.21138 0.16293 3 1PY -0.00881 -0.19619 -0.00100 -0.10074 -0.06142 4 1PZ 0.01186 -0.07153 -0.03184 0.00858 -0.12056 5 2 C 1S 0.01164 -0.09493 0.01149 0.01306 -0.06868 6 1PX 0.01221 -0.00431 0.02488 0.05418 -0.04686 7 1PY 0.01028 -0.20292 -0.06120 0.03224 -0.06427 8 1PZ -0.03223 -0.18333 0.01684 -0.00556 0.00124 9 3 C 1S -0.01532 0.00004 0.00851 0.00412 -0.00269 10 1PX -0.16541 0.01313 -0.18780 -0.00428 -0.00038 11 1PY -0.17627 -0.00294 -0.08503 0.00113 -0.00236 12 1PZ -0.18462 -0.00725 -0.01160 -0.00439 -0.00150 13 4 C 1S 0.08418 0.03549 -0.54879 -0.00331 -0.00070 14 1PX -0.17243 -0.01286 0.16415 -0.00458 0.00229 15 1PY 0.04970 0.02192 0.15110 0.00139 0.00667 16 1PZ 0.22296 0.04694 -0.18362 0.00431 -0.00084 17 5 C 1S 0.00517 0.06548 0.00019 -0.24704 -0.04386 18 1PX -0.01495 -0.09296 -0.00900 0.39948 -0.36860 19 1PY -0.01219 0.29501 0.02162 -0.07388 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0.00120 -0.00053 11 1PY -0.00244 -0.00347 -0.00025 -0.00016 -0.00030 12 1PZ 0.00588 0.00156 0.00042 -0.00001 -0.00013 13 4 C 1S 0.01130 0.00183 -0.00302 -0.01010 0.00608 14 1PX -0.00295 -0.00237 -0.00010 0.00620 -0.00459 15 1PY -0.00636 0.00026 -0.00206 -0.00354 -0.00112 16 1PZ -0.00457 -0.00628 0.00348 0.00091 -0.00261 17 5 C 1S -0.40321 0.45188 -0.00040 -0.00021 -0.00026 18 1PX -0.13249 0.06153 0.00042 0.00015 0.00030 19 1PY 0.10560 0.05820 0.00025 0.00020 -0.00001 20 1PZ 0.20616 -0.02668 0.00003 -0.00016 0.00002 21 6 C 1S -0.03855 -0.03265 -0.00082 -0.00084 -0.00140 22 1PX -0.02578 -0.26218 0.00048 0.00055 0.00119 23 1PY -0.09219 0.08231 0.00065 0.00061 0.00058 24 1PZ -0.07664 0.18526 0.00033 -0.00017 0.00015 25 7 H 1S 0.49201 0.49318 0.00352 -0.00250 -0.00590 26 8 H 1S -0.01019 -0.00278 0.00012 -0.00330 0.00747 27 9 H 1S 0.33395 -0.35363 -0.00006 -0.00003 -0.00005 28 10 H 1S 0.10323 -0.07567 -0.00007 -0.00015 -0.00027 29 11 N 1S 0.00235 -0.00162 -0.00013 -0.00012 0.00010 30 1PX 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.92841 42 1PZ 0.00000 1.98749 43 1D 0 0.00000 0.00000 0.00100 44 1D+1 0.00000 0.00000 0.00000 0.00132 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00021 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1D+2 0.00234 47 1D-2 0.00000 0.00198 Gross orbital populations: 1 1 1 C 1S 1.09567 2 1PX 1.09486 3 1PY 1.06965 4 1PZ 1.25531 5 2 C 1S 1.13176 6 1PX 0.76808 7 1PY 0.89379 8 1PZ 0.98283 9 3 C 1S 1.12111 10 1PX 0.94408 11 1PY 0.84669 12 1PZ 0.89840 13 4 C 1S 1.12537 14 1PX 1.02376 15 1PY 1.17912 16 1PZ 1.20866 17 5 C 1S 1.11169 18 1PX 1.10321 19 1PY 1.19482 20 1PZ 1.16009 21 6 C 1S 1.09094 22 1PX 0.92603 23 1PY 0.96495 24 1PZ 0.93986 25 7 H 1S 0.82111 26 8 H 1S 0.82105 27 9 H 1S 0.85014 28 10 H 1S 0.88531 29 11 N 1S 1.45468 30 1PX 1.18084 31 1PY 1.44911 32 1PZ 1.34921 33 12 H 1S 0.73788 34 13 H 1S 0.74240 35 14 H 1S 0.87150 36 15 H 1S 0.85515 37 16 H 1S 0.80171 38 17 H 1S 0.83168 39 18 Cl 1S 1.99118 40 1PX 1.30356 41 1PY 1.92841 42 1PZ 1.98749 43 1D 0 0.00100 44 1D+1 0.00132 45 1D-1 0.00021 46 1D+2 0.00234 47 1D-2 0.00198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515489 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.776454 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810276 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.536915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.569809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.921783 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821114 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821046 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885310 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.433833 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.737881 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.742401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855146 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.801710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831685 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.217508 Mulliken charges: 1 1 C -0.515489 2 C 0.223546 3 C 0.189724 4 C -0.536915 5 C -0.569809 6 C 0.078217 7 H 0.178886 8 H 0.178954 9 H 0.149862 10 H 0.114690 11 N -0.433833 12 H 0.262119 13 H 0.257599 14 H 0.128495 15 H 0.144854 16 H 0.198290 17 H 0.168315 18 Cl -0.217508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336603 2 C 0.352042 3 C 0.358039 4 C -0.159671 5 C -0.275092 6 C 0.192908 11 N 0.085886 18 Cl -0.217508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5660 Y= -3.3694 Z= -0.2183 Tot= 5.6789 N-N= 2.272928900419D+02 E-N=-3.979910637454D+02 KE=-2.718618548749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.220006 -1.018344 2 O -1.050684 -1.015619 3 O -0.975794 -0.864800 4 O -0.959639 -0.797076 5 O -0.887299 -0.808759 6 O -0.810150 -0.803704 7 O -0.780771 -0.775258 8 O -0.704570 -0.650397 9 O -0.666609 -0.677732 10 O -0.630488 -0.592091 11 O -0.597848 -0.573118 12 O -0.555026 -0.541156 13 O -0.532731 -0.498438 14 O -0.516563 -0.479951 15 O -0.498701 -0.467916 16 O -0.486502 -0.487939 17 O -0.448624 -0.418613 18 O -0.443218 -0.446844 19 O -0.431474 -0.428571 20 O -0.394952 -0.320290 21 O -0.388713 -0.255768 22 O -0.365884 -0.346145 23 O -0.269922 -0.324565 24 V -0.027553 -0.278038 25 V 0.046985 -0.185006 26 V 0.053105 -0.246183 27 V 0.068295 -0.254201 28 V 0.099371 -0.227374 29 V 0.150263 -0.184365 30 V 0.164473 -0.260450 31 V 0.184218 -0.176869 32 V 0.189092 -0.187712 33 V 0.194978 -0.250289 34 V 0.206096 -0.221510 35 V 0.211848 -0.187660 36 V 0.214741 -0.188817 37 V 0.223880 -0.203413 38 V 0.228723 -0.246338 39 V 0.233544 -0.220044 40 V 0.252555 -0.204770 41 V 0.257511 -0.248657 42 V 0.268291 -0.229291 43 V 3.306797 3.202109 44 V 3.309748 3.200410 45 V 3.310658 3.200441 46 V 3.331231 3.201245 47 V 3.331410 3.201530 Total kinetic energy from orbitals=-2.718618548749D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C6H10Cl1N1|TW2115|14-Nov-2 017|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,-3.1667795416,1.470 9821764,0.0430079544|C,-3.3489146233,0.1891153511,-0.4809878666|C,-1.0 639502609,-0.6897096708,0.4649767733|C,-2.4365399688,-0.998626383,0.53 76607378|C,-0.8838643921,1.6924124222,-0.8402569602|C,-1.9331870469,2. 1504275038,-0.110243479|H,-3.9229307498,1.9086280126,0.6848095279|H,-2 .7797850809,-1.9517736984,0.1261868533|H,0.0646140837,2.1960778911,-0. 8566966459|H,-1.8220931006,3.0772768461,0.4642425002|N,-0.2083631072,- 1.3677297352,-0.3671155735|H,0.7153643961,-1.0076907601,-0.5479448978| H,-0.5670851478,-2.0002405633,-1.0649292238|H,-2.9491919512,-0.0891724 627,-1.4671823033|H,-0.9566502795,0.9058755242,-1.5644130639|H,-2.9242 482706,-0.8135749027,1.5033106034|H,-0.6225305238,0.0705518242,1.12713 92468|Cl,-5.018488675,-0.4444029954,-0.3291398232||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0880974|RMSD=6.466e-009|RMSF=8.950e-006|Dipole=1. 9029064,-1.1707732,-0.0057583|PG=C01 [X(C6H10Cl1N1)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:20:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1667795416,1.4709821764,0.0430079544 C,0,-3.3489146233,0.1891153511,-0.4809878666 C,0,-1.0639502609,-0.6897096708,0.4649767733 C,0,-2.4365399688,-0.998626383,0.5376607378 C,0,-0.8838643921,1.6924124222,-0.8402569602 C,0,-1.9331870469,2.1504275038,-0.110243479 H,0,-3.9229307498,1.9086280126,0.6848095279 H,0,-2.7797850809,-1.9517736984,0.1261868533 H,0,0.0646140837,2.1960778911,-0.8566966459 H,0,-1.8220931006,3.0772768461,0.4642425002 N,0,-0.2083631072,-1.3677297352,-0.3671155735 H,0,0.7153643961,-1.0076907601,-0.5479448978 H,0,-0.5670851478,-2.0002405633,-1.0649292238 H,0,-2.9491919512,-0.0891724627,-1.4671823033 H,0,-0.9566502795,0.9058755242,-1.5644130639 H,0,-2.9242482706,-0.8135749027,1.5033106034 H,0,-0.6225305238,0.0705518242,1.1271392468 Cl,0,-5.018488675,-0.4444029954,-0.3291398232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4166 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0841 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.8113 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0999 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.7922 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4088 calculate D2E/DX2 analytically ! ! R8 R(3,5) 2.7222 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3726 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.2604 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3579 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.074 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0716 calculate D2E/DX2 analytically ! ! R17 R(5,17) 2.5631 calculate D2E/DX2 analytically ! ! R18 R(6,10) 1.0961 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0078 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0078 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8726 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.109 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.542 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 108.974 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.4112 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 114.4632 calculate D2E/DX2 analytically ! ! A7 A(4,2,18) 100.9415 calculate D2E/DX2 analytically ! ! A8 A(14,2,18) 108.9708 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 106.3241 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 122.0231 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 120.7435 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 95.7594 calculate D2E/DX2 analytically ! ! A13 A(11,3,17) 117.1248 calculate D2E/DX2 analytically ! ! A14 A(2,4,3) 108.5398 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 101.6453 calculate D2E/DX2 analytically ! ! A16 A(2,4,16) 99.2308 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 118.5269 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 94.9902 calculate D2E/DX2 analytically ! ! A19 A(3,4,16) 116.1912 calculate D2E/DX2 analytically ! ! A20 A(8,4,16) 109.7899 calculate D2E/DX2 analytically ! ! A21 A(14,4,16) 127.7161 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 89.2132 calculate D2E/DX2 analytically ! ! A23 A(3,5,9) 118.4319 calculate D2E/DX2 analytically ! ! A24 A(3,5,15) 71.1701 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 122.1736 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 123.9449 calculate D2E/DX2 analytically ! ! A27 A(6,5,17) 83.0825 calculate D2E/DX2 analytically ! ! A28 A(9,5,15) 113.1933 calculate D2E/DX2 analytically ! ! A29 A(9,5,17) 102.6178 calculate D2E/DX2 analytically ! ! A30 A(15,5,17) 93.5082 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 124.7018 calculate D2E/DX2 analytically ! ! A32 A(1,6,10) 115.9201 calculate D2E/DX2 analytically ! ! A33 A(5,6,10) 119.2538 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 120.2411 calculate D2E/DX2 analytically ! ! A35 A(3,11,13) 120.5228 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 115.2289 calculate D2E/DX2 analytically ! ! A37 A(2,14,8) 68.6171 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) 73.5299 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -40.1957 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -174.3266 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -98.4362 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,14) 147.8382 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,18) 13.7073 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 5.3102 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -170.5902 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 177.3996 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 1.4991 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,3) -62.6213 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,8) 171.6876 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,16) 59.1235 calculate D2E/DX2 analytically ! ! D14 D(18,2,4,3) 176.5498 calculate D2E/DX2 analytically ! ! D15 D(18,2,4,8) 50.8587 calculate D2E/DX2 analytically ! ! D16 D(18,2,4,16) -61.7054 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,8) 142.8554 calculate D2E/DX2 analytically ! ! D18 D(18,2,14,8) -80.8412 calculate D2E/DX2 analytically ! ! D19 D(5,3,4,2) 8.6604 calculate D2E/DX2 analytically ! ! D20 D(5,3,4,8) 123.7866 calculate D2E/DX2 analytically ! ! D21 D(5,3,4,14) 34.6179 calculate D2E/DX2 analytically ! ! D22 D(5,3,4,16) -102.0416 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,2) -99.1885 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,8) 15.9377 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,14) -73.2309 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,16) 150.1095 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,2) 84.7099 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,8) -160.1639 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,14) 110.6675 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,16) -25.9921 calculate D2E/DX2 analytically ! ! D31 D(4,3,5,6) 42.9101 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,9) 169.6472 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,15) -83.5817 calculate D2E/DX2 analytically ! ! D34 D(11,3,5,6) 168.7045 calculate D2E/DX2 analytically ! ! D35 D(11,3,5,9) -64.5584 calculate D2E/DX2 analytically ! ! D36 D(11,3,5,15) 42.2126 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,12) 166.9654 calculate D2E/DX2 analytically ! ! D38 D(4,3,11,13) 10.5525 calculate D2E/DX2 analytically ! ! D39 D(5,3,11,12) 53.6196 calculate D2E/DX2 analytically ! ! D40 D(5,3,11,13) -102.7933 calculate D2E/DX2 analytically ! ! D41 D(17,3,11,12) -16.799 calculate D2E/DX2 analytically ! ! D42 D(17,3,11,13) -173.2119 calculate D2E/DX2 analytically ! ! D43 D(8,4,14,2) 121.3068 calculate D2E/DX2 analytically ! ! D44 D(3,5,6,1) -50.6387 calculate D2E/DX2 analytically ! ! D45 D(3,5,6,10) 125.1349 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,1) -174.2741 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,10) 1.4996 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,1) 15.8864 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,10) -168.3399 calculate D2E/DX2 analytically ! ! D50 D(17,5,6,1) -73.6919 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,10) 102.0818 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166780 1.470982 0.043008 2 6 0 -3.348915 0.189115 -0.480988 3 6 0 -1.063950 -0.689710 0.464977 4 6 0 -2.436540 -0.998626 0.537661 5 6 0 -0.883864 1.692412 -0.840257 6 6 0 -1.933187 2.150428 -0.110243 7 1 0 -3.922931 1.908628 0.684810 8 1 0 -2.779785 -1.951774 0.126187 9 1 0 0.064614 2.196078 -0.856697 10 1 0 -1.822093 3.077277 0.464243 11 7 0 -0.208363 -1.367730 -0.367116 12 1 0 0.715364 -1.007691 -0.547945 13 1 0 -0.567085 -2.000241 -1.064929 14 1 0 -2.949192 -0.089172 -1.467182 15 1 0 -0.956650 0.905876 -1.564413 16 1 0 -2.924248 -0.813575 1.503311 17 1 0 -0.622531 0.070552 1.127139 18 17 0 -5.018489 -0.444403 -0.329140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396756 0.000000 3 C 3.044427 2.624547 0.000000 4 C 2.622384 1.811299 1.408799 0.000000 5 C 2.457822 2.909544 2.722237 3.398698 0.000000 6 C 1.416645 2.447137 3.025364 3.254180 1.357857 7 H 1.084070 2.155296 3.869555 3.268507 3.407125 8 H 3.445568 2.296949 2.156774 1.093443 4.220026 9 H 3.431783 3.977591 3.368716 4.290238 1.074039 10 H 2.136774 3.400900 3.842521 4.122611 2.121283 11 N 4.120524 3.507107 1.372632 2.433029 3.169327 12 H 4.643715 4.237357 2.071976 3.333635 3.151751 13 H 4.476083 3.587874 2.074844 2.658268 3.713019 14 H 2.182224 1.099910 2.765505 2.260379 2.798689 15 H 2.790666 2.722220 2.583762 3.199362 1.071606 16 H 2.722225 2.263442 2.134054 1.097535 3.991923 17 H 3.099959 3.167539 1.100594 2.186609 2.563079 18 Cl 2.689985 1.792172 4.040937 2.779382 4.682130 6 7 8 9 10 6 C 0.000000 7 H 2.156306 0.000000 8 H 4.195317 4.064670 0.000000 9 H 2.133187 4.284785 5.124582 0.000000 10 H 1.096096 2.414106 5.130575 2.465980 0.000000 11 N 3.926631 5.063505 2.682660 3.607621 4.801392 12 H 4.144891 5.615904 3.682637 3.283738 4.914283 13 H 4.472774 5.440822 2.513394 4.248705 5.449275 14 H 2.808800 3.093613 2.456992 3.831199 3.876487 15 H 2.148754 3.855300 3.787890 1.791219 3.095064 16 H 3.517253 3.012922 1.792439 4.853962 4.175301 17 H 2.752239 3.803527 3.121771 2.987580 3.304357 18 Cl 4.037344 2.786592 2.737021 5.752251 4.821683 11 12 13 14 15 11 N 0.000000 12 H 1.007770 0.000000 13 H 1.007817 1.702088 0.000000 14 H 3.218229 3.888142 3.080328 0.000000 15 H 2.676329 2.736892 2.974350 2.229304 0.000000 16 H 3.343892 4.182357 3.682424 3.057648 4.029749 17 H 2.114943 2.399683 3.016027 3.488462 2.837932 18 Cl 4.898090 5.765608 4.772527 2.388162 4.455074 16 17 18 16 H 0.000000 17 H 2.494211 0.000000 18 Cl 2.807135 4.659439 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.486942 1.382233 0.315660 2 6 0 -0.771376 0.164109 -0.305790 3 6 0 1.419588 -0.976374 0.581466 4 6 0 0.024960 -1.171214 0.623492 5 6 0 1.816521 1.473652 -0.536742 6 6 0 0.801628 1.963184 0.220969 7 1 0 -1.210464 1.833108 0.985313 8 1 0 -0.393333 -2.057509 0.138589 9 1 0 2.804513 1.894023 -0.509889 10 1 0 0.984518 2.830877 0.865240 11 7 0 2.223927 -1.660134 -0.295820 12 1 0 3.176935 -1.367863 -0.443986 13 1 0 1.820761 -2.204860 -1.041759 14 1 0 -0.385466 -0.071814 -1.308394 15 1 0 1.685445 0.753417 -1.319316 16 1 0 -0.456302 -1.018822 1.598041 17 1 0 1.916417 -0.309115 1.302045 18 17 0 -2.490399 -0.333768 -0.211145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699379 1.1854028 0.8545845 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2928900419 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\optimise transition state.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=1894501. 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) = 0.880974078594E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 57 RMS=3.31D-01 Max=6.79D+00 NDo= 57 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-02 Max=7.83D-01 NDo= 57 LinEq1: Iter= 2 NonCon= 57 RMS=1.53D-02 Max=1.92D-01 NDo= 57 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-03 Max=2.55D-02 NDo= 57 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-04 Max=4.98D-03 NDo= 57 LinEq1: Iter= 5 NonCon= 57 RMS=1.28D-04 Max=1.19D-03 NDo= 57 LinEq1: Iter= 6 NonCon= 57 RMS=2.78D-05 Max=2.86D-04 NDo= 57 LinEq1: Iter= 7 NonCon= 57 RMS=5.41D-06 Max=5.82D-05 NDo= 57 LinEq1: Iter= 8 NonCon= 26 RMS=8.53D-07 Max=7.58D-06 NDo= 57 LinEq1: Iter= 9 NonCon= 3 RMS=1.38D-07 Max=1.15D-06 NDo= 57 LinEq1: Iter= 10 NonCon= 3 RMS=2.19D-08 Max=2.33D-07 NDo= 57 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.53D-08 NDo= 57 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 95.26 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22001 -1.05068 -0.97579 -0.95964 -0.88730 Alpha occ. eigenvalues -- -0.81015 -0.78077 -0.70457 -0.66661 -0.63049 Alpha occ. eigenvalues -- -0.59785 -0.55503 -0.53273 -0.51656 -0.49870 Alpha occ. eigenvalues -- -0.48650 -0.44862 -0.44322 -0.43147 -0.39495 Alpha occ. eigenvalues -- -0.38871 -0.36588 -0.26992 Alpha virt. eigenvalues -- -0.02755 0.04698 0.05311 0.06830 0.09937 Alpha virt. eigenvalues -- 0.15026 0.16447 0.18422 0.18909 0.19498 Alpha virt. eigenvalues -- 0.20610 0.21185 0.21474 0.22388 0.22872 Alpha virt. eigenvalues -- 0.23354 0.25256 0.25751 0.26829 3.30680 Alpha virt. eigenvalues -- 3.30975 3.31066 3.33123 3.33141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.22001 -1.05068 -0.97579 -0.95964 -0.88730 1 1 C 1S 0.02239 0.38996 -0.20113 0.13665 -0.33787 2 1PX 0.00838 0.05382 -0.15700 -0.00781 0.09994 3 1PY -0.01199 -0.10302 -0.09518 0.00379 0.13301 4 1PZ -0.00449 -0.05813 0.00577 -0.02605 0.04353 5 2 C 1S 0.04198 0.46532 0.13087 0.11431 -0.37217 6 1PX 0.01918 0.03996 -0.10047 -0.10942 -0.05198 7 1PY -0.01029 0.04598 -0.11673 0.08001 -0.13107 8 1PZ 0.00440 0.05187 -0.00102 -0.02665 -0.03269 9 3 C 1S 0.37628 0.17402 0.09985 -0.38953 0.22506 10 1PX 0.10341 -0.14362 -0.08550 0.18132 0.00817 11 1PY -0.10211 0.04602 -0.03453 0.00360 0.01326 12 1PZ -0.14250 0.03297 0.01209 -0.06264 0.03851 13 4 C 1S 0.13081 0.32836 0.21729 -0.42770 0.03586 14 1PX 0.08818 0.00884 -0.00003 -0.14442 0.11844 15 1PY -0.00521 0.07465 -0.00774 0.01229 -0.05154 16 1PZ -0.02810 -0.02550 -0.00893 -0.02811 0.03966 17 5 C 1S 0.03486 0.20958 -0.38298 0.06374 0.36577 18 1PX -0.00498 -0.09052 0.10888 -0.02650 -0.00314 19 1PY -0.01668 0.00500 -0.05250 0.02244 0.04352 20 1PZ 0.00299 0.04526 -0.07711 0.00917 0.04403 21 6 C 1S 0.02328 0.31468 -0.47881 0.11534 0.17318 22 1PX 0.00273 -0.04286 -0.04191 -0.01920 0.22088 23 1PY -0.01312 -0.08550 0.04741 -0.00524 0.02618 24 1PZ -0.00392 -0.02986 0.04859 -0.01185 -0.06051 25 7 H 1S 0.00517 0.12931 -0.06122 0.05883 -0.14608 26 8 H 1S 0.05688 0.12766 0.10682 -0.16342 0.00393 27 9 H 1S 0.01276 0.06369 -0.14519 0.02333 0.18103 28 10 H 1S 0.00582 0.10262 -0.19018 0.04631 0.08997 29 11 N 1S 0.78246 -0.17225 -0.04061 0.19734 -0.09811 30 1PX -0.05677 -0.06015 -0.05115 0.14985 -0.07441 31 1PY 0.07481 0.01829 -0.00429 -0.05169 0.07247 32 1PZ 0.01693 0.03959 0.02671 -0.13002 0.11895 33 12 H 1S 0.26787 -0.08364 -0.04261 0.13924 -0.06548 34 13 H 1S 0.27054 -0.06039 -0.00922 0.09353 -0.08577 35 14 H 1S 0.02764 0.19580 0.04532 0.02898 -0.14992 36 15 H 1S 0.03364 0.09712 -0.14462 0.02113 0.13864 37 16 H 1S 0.03330 0.14555 0.09402 -0.16995 -0.00001 38 17 H 1S 0.11452 0.08026 0.00905 -0.15209 0.12705 39 18 Cl 1S 0.00780 0.28801 0.53993 0.57705 0.47436 40 1PX 0.00930 0.14964 0.11449 0.07439 -0.09783 41 1PY 0.00004 0.04026 0.01355 0.04258 -0.05236 42 1PZ 0.00005 0.00219 -0.00473 -0.01465 -0.00618 43 1D 0 -0.00219 -0.01558 -0.00380 -0.00139 0.01112 44 1D+1 0.00055 0.00293 0.00047 -0.00484 -0.00036 45 1D-1 -0.00019 0.00020 -0.00161 0.00160 -0.00166 46 1D+2 0.00332 0.02053 0.00852 -0.00110 -0.01170 47 1D-2 -0.00051 0.01239 -0.00325 0.01083 -0.01515 6 7 8 9 10 O O O O O Eigenvalues -- -0.81015 -0.78077 -0.70457 -0.66661 -0.63049 1 1 C 1S 0.29873 -0.12584 0.00361 -0.27084 0.10628 2 1PX 0.01778 -0.12391 -0.00724 0.20267 -0.18007 3 1PY 0.10642 -0.21400 -0.00211 0.05543 0.06320 4 1PZ 0.06025 -0.13361 0.06199 -0.08115 0.12509 5 2 C 1S -0.13675 0.30162 -0.05688 0.17671 -0.04258 6 1PX -0.01762 -0.00725 -0.01299 0.01650 -0.15179 7 1PY 0.18005 0.03429 -0.03517 -0.25539 -0.01136 8 1PZ 0.06993 -0.12055 0.11856 -0.26847 0.13509 9 3 C 1S 0.33197 0.16565 -0.04417 -0.02139 -0.13151 10 1PX 0.19618 0.23242 0.05163 0.12754 0.22402 11 1PY 0.02547 0.10435 0.22400 -0.03520 -0.27524 12 1PZ 0.05711 -0.00317 0.26032 -0.07754 -0.25038 13 4 C 1S -0.24777 -0.27397 0.16684 -0.01327 0.09990 14 1PX 0.18423 0.03998 -0.15966 -0.11154 -0.29056 15 1PY 0.04534 0.11969 0.06046 -0.03454 -0.24497 16 1PZ 0.05213 -0.06503 0.18789 -0.14927 -0.05237 17 5 C 1S -0.31444 0.23795 -0.00882 -0.22841 0.10199 18 1PX -0.05317 0.09494 0.02618 -0.17765 0.14908 19 1PY -0.01146 -0.09201 -0.00844 0.13979 0.04574 20 1PZ 0.04802 -0.09851 0.01606 0.19058 -0.05709 21 6 C 1S 0.08815 -0.27332 -0.00886 0.27445 -0.04625 22 1PX -0.22364 0.14126 0.00422 0.07369 0.01363 23 1PY 0.01511 -0.09379 0.00040 0.14945 0.08587 24 1PZ 0.11683 -0.13091 0.03303 0.08248 0.03168 25 7 H 1S 0.17452 -0.10726 0.02633 -0.22551 0.18856 26 8 H 1S -0.19219 -0.17497 0.03696 0.08147 0.25416 27 9 H 1S -0.17729 0.14200 0.00980 -0.17915 0.14760 28 10 H 1S 0.06495 -0.19791 0.00841 0.24111 0.03706 29 11 N 1S -0.07344 -0.06049 0.01294 0.00958 0.04339 30 1PX -0.07010 0.03991 0.63577 0.07106 -0.07307 31 1PY 0.18674 0.21388 0.15539 0.14211 0.21977 32 1PZ 0.28829 0.21324 0.00047 0.17124 0.37816 33 12 H 1S -0.05957 0.02405 0.43458 0.05199 -0.03518 34 13 H 1S -0.19972 -0.19847 -0.21400 -0.15459 -0.25159 35 14 H 1S -0.13503 0.20438 -0.09751 0.27254 -0.12850 36 15 H 1S -0.16750 0.19423 -0.01253 -0.23175 0.03983 37 16 H 1S -0.12584 -0.15775 0.22386 -0.06307 0.08547 38 17 H 1S 0.22164 0.16842 0.18054 -0.02395 -0.21980 39 18 Cl 1S 0.12118 -0.13395 0.00017 -0.06446 -0.05079 40 1PX -0.09321 0.11305 0.00502 0.14239 0.12030 41 1PY 0.02988 0.05598 -0.01874 -0.05362 0.02166 42 1PZ 0.01101 -0.04084 0.04517 -0.09147 0.06291 43 1D 0 0.00396 -0.00492 0.00074 -0.00275 -0.00375 44 1D+1 0.00182 -0.00961 0.00816 -0.01188 0.00763 45 1D-1 0.00407 -0.00084 -0.00021 -0.00475 0.00141 46 1D+2 -0.01189 0.00935 0.00041 0.01224 -0.00049 47 1D-2 0.00882 0.01064 -0.00356 -0.00714 -0.00140 11 12 13 14 15 O O O O O Eigenvalues -- -0.59785 -0.55503 -0.53273 -0.51656 -0.49870 1 1 C 1S -0.07063 0.06669 0.00195 -0.04387 0.02443 2 1PX -0.29050 -0.07082 -0.13502 0.08520 0.13767 3 1PY -0.04323 0.33300 -0.21713 -0.10250 -0.12107 4 1PZ 0.12203 0.17778 -0.09475 0.20285 -0.07835 5 2 C 1S 0.11656 -0.02140 0.03327 0.01119 0.07262 6 1PX -0.28105 0.00117 0.07658 0.12009 0.36775 7 1PY -0.03048 -0.17750 0.20999 -0.23005 0.08372 8 1PZ 0.09117 -0.28026 0.11852 0.32036 -0.08068 9 3 C 1S 0.08037 0.05841 0.00813 -0.01362 -0.06322 10 1PX 0.03761 -0.18404 -0.37677 0.01702 0.10891 11 1PY 0.07167 0.07478 -0.16203 0.29368 -0.07352 12 1PZ 0.17796 -0.02546 -0.18753 -0.34393 0.02286 13 4 C 1S -0.08080 0.00368 0.05173 0.01140 0.00998 14 1PX 0.01540 0.21428 0.38666 -0.14703 -0.13473 15 1PY 0.11065 -0.05059 0.04863 0.38941 0.13847 16 1PZ 0.13291 -0.25189 -0.15774 -0.20230 0.22227 17 5 C 1S 0.00826 0.01990 -0.00415 -0.02658 -0.03127 18 1PX 0.20222 0.30498 0.03962 0.04654 0.41802 19 1PY 0.24006 -0.09410 0.22161 -0.10011 0.11860 20 1PZ 0.17854 -0.21061 0.17352 0.04545 -0.01257 21 6 C 1S 0.03274 -0.05585 -0.00463 0.00444 -0.04686 22 1PX 0.25898 -0.20692 0.20784 0.02710 -0.10267 23 1PY 0.27752 0.20300 0.06354 -0.02020 0.13697 24 1PZ 0.15677 0.20143 -0.03601 0.16401 0.19584 25 7 H 1S 0.12327 0.22730 -0.03866 -0.00689 -0.11890 26 8 H 1S -0.13551 0.05255 -0.07378 -0.11067 -0.11073 27 9 H 1S 0.18429 0.17430 0.08233 -0.01162 0.29209 28 10 H 1S 0.25594 0.14861 0.04058 0.06530 0.12977 29 11 N 1S 0.00784 -0.06579 -0.00242 -0.03504 0.05686 30 1PX -0.09462 0.14016 0.20715 -0.15935 -0.06832 31 1PY -0.17487 0.07718 0.14001 0.35849 -0.07682 32 1PZ -0.08629 -0.13708 0.04678 -0.23752 0.13441 33 12 H 1S -0.09141 0.12352 0.18556 -0.03381 -0.07181 34 13 H 1S 0.14731 -0.01354 -0.17033 0.01102 -0.01005 35 14 H 1S -0.06713 0.21502 -0.08824 -0.13876 0.16280 36 15 H 1S -0.20284 0.15118 -0.19451 0.01926 -0.09555 37 16 H 1S 0.04661 -0.21754 -0.18392 -0.02317 0.19591 38 17 H 1S 0.16526 -0.00743 -0.29303 -0.03031 -0.02308 39 18 Cl 1S -0.11096 -0.00488 0.03273 0.00674 0.08087 40 1PX 0.30246 0.01488 -0.16482 0.02189 -0.40283 41 1PY 0.14385 -0.03006 0.10071 -0.14027 -0.16775 42 1PZ 0.02475 -0.13765 0.03202 0.18910 -0.00148 43 1D 0 -0.00413 -0.00062 -0.00016 -0.00056 0.00376 44 1D+1 0.00265 -0.01035 0.00080 0.00947 0.00004 45 1D-1 0.00202 0.00141 0.00210 0.00310 -0.00203 46 1D+2 0.00514 0.00002 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0.26629 0.19423 0.00546 0.06501 -0.00155 38 17 H 1S -0.27798 0.01143 -0.04653 -0.02282 0.01769 39 18 Cl 1S -0.03752 0.03241 0.01098 -0.03299 0.00057 40 1PX 0.19919 -0.30620 -0.02147 0.25365 0.13028 41 1PY 0.09514 0.12767 -0.30800 0.08296 -0.40732 42 1PZ -0.05504 -0.18900 -0.05304 -0.25175 0.59110 43 1D 0 0.00271 0.00225 0.00117 0.00062 -0.00106 44 1D+1 -0.00075 -0.00325 -0.00100 -0.00211 -0.00223 45 1D-1 -0.00116 -0.00089 0.00336 -0.00254 -0.00092 46 1D+2 0.00371 -0.00542 0.00179 0.00017 -0.00130 47 1D-2 0.00383 0.00224 -0.00336 0.00011 0.00132 21 22 23 24 25 O O O V V Eigenvalues -- -0.38871 -0.36588 -0.26992 -0.02755 0.04698 1 1 C 1S -0.05148 -0.00124 -0.01074 0.00086 0.02684 2 1PX 0.10197 0.01602 0.22647 0.11326 -0.00122 3 1PY 0.14872 -0.11035 -0.32123 -0.19248 -0.00397 4 1PZ 0.08513 0.09228 0.50041 0.24626 -0.01984 5 2 C 1S 0.00084 0.00286 0.07748 -0.12184 -0.25712 6 1PX 0.02352 -0.06688 0.10066 -0.05069 0.69642 7 1PY -0.13378 0.14097 -0.13849 0.23777 0.07779 8 1PZ -0.12652 -0.19333 0.08977 -0.19367 0.03323 9 3 C 1S -0.01361 -0.00203 0.01384 -0.00116 -0.02472 10 1PX 0.01476 -0.05297 0.05257 -0.09889 0.05925 11 1PY 0.00939 -0.10367 -0.24003 0.55319 -0.02023 12 1PZ -0.00476 0.00544 0.20388 -0.42633 0.00086 13 4 C 1S 0.01792 -0.09145 -0.10558 -0.01561 -0.00908 14 1PX -0.03357 0.16147 0.11502 0.04912 0.03977 15 1PY 0.03645 -0.30761 -0.22912 -0.12053 -0.04668 16 1PZ -0.03065 0.25425 0.13906 0.08867 0.03783 17 5 C 1S 0.00646 0.01503 -0.02009 -0.02866 -0.00119 18 1PX 0.05358 0.08478 -0.11379 -0.05683 0.04376 19 1PY 0.00827 -0.33826 0.34638 0.21401 -0.11386 20 1PZ 0.09088 0.29504 -0.33021 -0.18930 0.12701 21 6 C 1S 0.00703 -0.00643 0.00362 -0.01374 -0.06711 22 1PX -0.05833 0.14561 -0.00288 0.02051 0.03247 23 1PY -0.12705 -0.23212 -0.00023 -0.02656 0.16727 24 1PZ 0.00220 0.34706 -0.03929 0.04595 -0.15389 25 7 H 1S 0.02546 -0.00068 0.01501 -0.00244 0.06537 26 8 H 1S -0.00727 0.01508 -0.00048 0.07584 0.00486 27 9 H 1S 0.05115 -0.03367 0.01112 0.01101 -0.01044 28 10 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0.02378 0.01528 -0.00198 10 1PX -0.22374 0.01955 0.02302 0.10709 0.00209 11 1PY 0.15053 -0.02978 -0.04589 -0.12811 -0.01266 12 1PZ 0.14326 -0.04035 -0.03460 -0.14702 -0.02227 13 4 C 1S -0.00134 -0.01325 -0.01136 -0.07785 0.00030 14 1PX 0.06065 0.00749 -0.00051 0.07976 0.00386 15 1PY 0.08897 0.00762 0.05185 0.37799 0.04269 16 1PZ 0.14098 0.04276 0.01818 0.39342 0.02977 17 5 C 1S -0.00962 0.05059 -0.01147 -0.00321 -0.07215 18 1PX -0.00059 0.02289 -0.04292 -0.01661 0.31909 19 1PY 0.01918 0.07283 0.07177 -0.03227 0.02026 20 1PZ 0.01325 0.07359 0.07924 -0.03450 -0.06051 21 6 C 1S -0.00236 -0.09208 0.03680 0.01147 -0.12834 22 1PX 0.00968 0.21681 -0.09033 -0.04043 0.51892 23 1PY 0.01770 0.23215 0.01885 -0.05803 0.09222 24 1PZ 0.01091 0.10751 0.08388 -0.02876 -0.14997 25 7 H 1S -0.01798 -0.05177 -0.19308 0.02858 0.15888 26 8 H 1S 0.16285 0.06052 0.05332 0.56265 0.03663 27 9 H 1S -0.00814 -0.13095 0.02191 0.03825 -0.28672 28 10 H 1S -0.02648 -0.25392 -0.08481 0.06224 0.03415 29 11 N 1S -0.10009 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Eigenvalues -- 0.21474 0.22388 0.22872 0.23354 0.25256 1 1 C 1S -0.01729 0.20568 0.00226 -0.20620 0.09730 2 1PX -0.01385 -0.06773 -0.01118 -0.21138 0.16293 3 1PY -0.00881 -0.19619 -0.00100 -0.10074 -0.06142 4 1PZ 0.01186 -0.07153 -0.03184 0.00858 -0.12056 5 2 C 1S 0.01164 -0.09493 0.01149 0.01306 -0.06868 6 1PX 0.01221 -0.00431 0.02488 0.05418 -0.04686 7 1PY 0.01028 -0.20292 -0.06120 0.03224 -0.06427 8 1PZ -0.03223 -0.18333 0.01684 -0.00556 0.00124 9 3 C 1S -0.01532 0.00004 0.00851 0.00412 -0.00269 10 1PX -0.16541 0.01313 -0.18780 -0.00428 -0.00038 11 1PY -0.17627 -0.00294 -0.08503 0.00113 -0.00236 12 1PZ -0.18462 -0.00725 -0.01160 -0.00439 -0.00150 13 4 C 1S 0.08418 0.03549 -0.54879 -0.00331 -0.00070 14 1PX -0.17243 -0.01286 0.16415 -0.00458 0.00229 15 1PY 0.04970 0.02192 0.15110 0.00139 0.00667 16 1PZ 0.22296 0.04694 -0.18362 0.00431 -0.00084 17 5 C 1S 0.00517 0.06548 0.00019 -0.24704 -0.04386 18 1PX -0.01495 -0.09296 -0.00900 0.39948 -0.36860 19 1PY -0.01219 0.29501 0.02162 -0.07388 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821114 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821046 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885310 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.433833 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.737881 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.742401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855146 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.801710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831685 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.217508 Mulliken charges: 1 1 C -0.515489 2 C 0.223546 3 C 0.189724 4 C -0.536915 5 C -0.569809 6 C 0.078217 7 H 0.178886 8 H 0.178954 9 H 0.149862 10 H 0.114690 11 N -0.433833 12 H 0.262119 13 H 0.257599 14 H 0.128495 15 H 0.144854 16 H 0.198290 17 H 0.168315 18 Cl -0.217508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336603 2 C 0.352042 3 C 0.358039 4 C -0.159671 5 C -0.275092 6 C 0.192908 11 N 0.085886 18 Cl -0.217508 APT charges: 1 1 C -1.068885 2 C 1.407760 3 C 0.934913 4 C -1.163332 5 C -0.626336 6 C 0.428808 7 H 0.237071 8 H 0.244585 9 H 0.178590 10 H 0.101768 11 N -1.244385 12 H 0.371279 13 H 0.346356 14 H -0.016535 15 H 0.093413 16 H 0.233160 17 H 0.098810 18 Cl -0.557128 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.831814 2 C 1.391225 3 C 1.033723 4 C -0.685587 5 C -0.354334 6 C 0.530576 11 N -0.526751 18 Cl -0.557128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5660 Y= -3.3694 Z= -0.2183 Tot= 5.6789 N-N= 2.272928900419D+02 E-N=-3.979910637439D+02 KE=-2.718618548885D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.220006 -1.018344 2 O -1.050684 -1.015619 3 O -0.975794 -0.864800 4 O -0.959639 -0.797076 5 O -0.887299 -0.808759 6 O -0.810150 -0.803704 7 O -0.780771 -0.775258 8 O -0.704570 -0.650397 9 O -0.666609 -0.677732 10 O -0.630488 -0.592091 11 O -0.597848 -0.573118 12 O -0.555026 -0.541156 13 O -0.532731 -0.498438 14 O -0.516563 -0.479951 15 O -0.498701 -0.467916 16 O -0.486502 -0.487939 17 O -0.448624 -0.418613 18 O -0.443218 -0.446844 19 O -0.431474 -0.428571 20 O -0.394952 -0.320290 21 O -0.388713 -0.255768 22 O -0.365884 -0.346145 23 O -0.269922 -0.324565 24 V -0.027553 -0.278038 25 V 0.046985 -0.185006 26 V 0.053105 -0.246183 27 V 0.068295 -0.254201 28 V 0.099371 -0.227374 29 V 0.150263 -0.184365 30 V 0.164473 -0.260450 31 V 0.184218 -0.176869 32 V 0.189092 -0.187712 33 V 0.194978 -0.250289 34 V 0.206096 -0.221510 35 V 0.211848 -0.187660 36 V 0.214741 -0.188817 37 V 0.223880 -0.203413 38 V 0.228723 -0.246338 39 V 0.233544 -0.220044 40 V 0.252555 -0.204770 41 V 0.257511 -0.248657 42 V 0.268291 -0.229291 43 V 3.306797 3.202109 44 V 3.309748 3.200410 45 V 3.310658 3.200441 46 V 3.331231 3.201245 47 V 3.331410 3.201530 Total kinetic energy from orbitals=-2.718618548885D+01 Exact polarizability: 118.377 -19.984 126.867 -8.081 -2.539 40.539 Approx polarizability: 87.026 -10.906 76.947 -10.315 5.388 29.636 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 --- -587.6300 -0.4342 -0.2928 -0.0365 1.4017 2.4927 Low frequencies --- 2.8510 79.6620 114.3927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 104.8872918 330.3841748 29.7875793 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 -- -587.6300 79.6620 114.3927 Red. masses -- 8.0106 3.0941 3.5529 Frc consts -- 1.6298 0.0116 0.0274 IR Inten -- 991.2727 2.1558 103.8224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.05 -0.02 0.04 -0.04 0.09 -0.08 0.16 2 6 -0.25 0.40 -0.24 0.05 -0.02 0.04 0.09 -0.07 0.10 3 6 -0.06 -0.16 0.10 0.03 -0.01 -0.01 -0.08 -0.09 0.02 4 6 0.24 -0.38 0.27 0.02 0.10 0.21 -0.10 -0.09 -0.02 5 6 -0.01 0.16 -0.05 0.03 0.07 0.09 -0.03 0.27 -0.17 6 6 0.09 0.02 -0.01 -0.03 0.06 0.02 -0.01 0.10 -0.04 7 1 0.10 -0.03 0.19 -0.08 0.07 -0.12 0.13 -0.19 0.27 8 1 -0.06 0.03 -0.08 -0.10 0.04 0.41 -0.07 -0.10 -0.03 9 1 0.01 0.15 -0.10 0.02 0.09 0.14 -0.12 0.49 -0.37 10 1 0.01 -0.05 0.11 -0.09 0.09 0.00 -0.07 0.17 -0.12 11 7 0.04 -0.04 -0.02 -0.19 -0.09 -0.15 -0.06 -0.06 0.06 12 1 -0.08 0.23 -0.18 -0.18 -0.21 -0.30 -0.03 -0.13 0.13 13 1 0.03 -0.03 0.00 -0.37 -0.09 -0.05 0.00 -0.23 0.15 14 1 0.15 -0.24 0.13 0.12 -0.07 0.07 0.08 0.06 0.05 15 1 0.07 -0.11 0.14 0.09 0.06 0.09 0.03 0.11 -0.03 16 1 -0.11 0.11 -0.05 0.14 0.30 0.24 -0.09 -0.17 0.00 17 1 -0.01 -0.02 -0.06 0.21 -0.02 -0.12 -0.14 0.04 -0.05 18 17 0.01 0.00 0.00 0.06 -0.06 -0.05 0.04 0.01 -0.04 4 5 6 A A A Frequencies -- 156.9019 170.0579 254.5825 Red. masses -- 3.5673 3.8437 4.9247 Frc consts -- 0.0517 0.0655 0.1881 IR Inten -- 11.9336 6.4099 2.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.15 0.08 -0.08 -0.14 0.03 0.19 0.05 2 6 0.00 0.01 0.10 0.04 -0.13 -0.03 0.00 0.23 -0.02 3 6 -0.01 0.06 0.08 -0.11 -0.04 0.10 -0.15 -0.02 0.03 4 6 0.00 0.00 0.15 -0.11 -0.11 0.04 -0.15 0.03 -0.15 5 6 -0.11 -0.15 -0.17 0.19 0.06 0.06 0.01 -0.10 0.00 6 6 0.07 -0.12 0.04 0.06 -0.03 -0.07 0.08 0.09 -0.03 7 1 0.10 -0.04 0.22 0.04 -0.01 -0.21 0.09 0.17 0.12 8 1 0.00 0.00 0.16 -0.06 -0.11 0.01 -0.10 0.12 -0.36 9 1 -0.06 -0.26 -0.31 0.14 0.16 0.17 0.06 -0.23 -0.05 10 1 0.25 -0.20 0.10 -0.07 0.02 -0.09 0.18 0.11 -0.09 11 7 -0.04 0.18 -0.05 -0.09 0.26 -0.09 -0.13 0.02 0.02 12 1 -0.09 0.29 -0.14 -0.10 0.34 -0.02 -0.10 -0.03 0.13 13 1 -0.09 0.27 -0.09 -0.05 0.36 -0.19 -0.12 0.17 -0.10 14 1 0.10 0.02 0.13 0.00 -0.22 -0.02 0.02 0.36 -0.04 15 1 -0.33 -0.06 -0.23 0.36 0.03 0.07 -0.10 -0.13 0.04 16 1 0.01 0.02 0.15 -0.15 -0.16 0.03 -0.25 -0.12 -0.18 17 1 0.02 -0.01 0.12 -0.17 -0.12 0.21 -0.18 -0.13 0.16 18 17 0.02 0.01 -0.10 -0.01 0.00 0.05 0.13 -0.17 0.04 7 8 9 A A A Frequencies -- 264.3882 341.3933 353.2995 Red. masses -- 2.5101 2.9249 1.9314 Frc consts -- 0.1034 0.2008 0.1420 IR Inten -- 1.7592 2.2992 12.8921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 0.08 -0.01 0.14 0.02 0.01 0.02 2 6 -0.04 0.02 -0.09 -0.10 0.06 0.10 -0.04 0.03 0.01 3 6 -0.05 0.13 -0.06 0.00 0.09 -0.08 0.08 -0.09 0.10 4 6 -0.03 0.07 -0.01 0.02 0.00 0.02 0.03 0.12 -0.02 5 6 0.08 0.11 -0.07 0.16 -0.05 0.07 0.05 0.07 -0.06 6 6 0.12 -0.13 0.13 0.06 0.03 -0.12 0.04 -0.02 0.00 7 1 0.07 -0.04 -0.01 0.23 -0.03 0.32 0.07 0.01 0.07 8 1 -0.02 0.02 0.09 0.02 0.00 0.04 0.00 0.14 -0.04 9 1 0.09 0.08 0.03 0.11 0.09 0.05 0.01 0.16 -0.09 10 1 0.19 -0.37 0.44 -0.01 0.24 -0.37 0.05 -0.05 0.04 11 7 -0.05 -0.01 0.06 0.02 0.02 -0.01 0.01 -0.03 -0.01 12 1 -0.07 -0.01 -0.04 -0.02 0.09 -0.13 0.15 -0.30 0.30 13 1 -0.05 -0.24 0.23 0.05 -0.25 0.18 -0.03 0.48 -0.36 14 1 -0.08 -0.01 -0.10 -0.11 0.11 0.08 -0.09 0.05 -0.02 15 1 0.05 0.34 -0.28 0.33 -0.24 0.23 0.09 0.04 -0.03 16 1 -0.03 0.15 -0.02 0.06 0.01 0.04 0.04 0.12 -0.01 17 1 -0.06 0.28 -0.19 -0.01 0.25 -0.21 0.15 -0.38 0.31 18 17 -0.03 -0.06 0.02 -0.10 -0.06 -0.05 -0.08 -0.04 -0.02 10 11 12 A A A Frequencies -- 421.9215 468.5121 496.3078 Red. masses -- 2.6484 1.7787 1.3539 Frc consts -- 0.2778 0.2300 0.1965 IR Inten -- 56.1588 44.1983 587.0258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 -0.08 -0.01 0.05 -0.03 -0.02 0.02 -0.01 2 6 0.01 0.00 0.21 0.00 -0.02 0.09 0.00 0.01 0.01 3 6 -0.04 -0.12 -0.08 0.08 0.08 0.11 0.04 0.02 0.03 4 6 -0.06 -0.06 0.05 0.09 -0.07 -0.07 0.04 -0.05 -0.01 5 6 0.02 0.04 -0.04 0.02 0.03 -0.02 -0.01 -0.02 0.00 6 6 0.07 0.03 0.04 0.02 0.01 0.00 0.01 -0.01 0.01 7 1 -0.14 0.47 -0.41 -0.06 0.17 -0.16 -0.03 0.06 -0.06 8 1 -0.15 -0.05 0.09 0.30 0.00 -0.40 0.09 -0.04 -0.07 9 1 0.08 -0.11 0.04 0.03 -0.01 0.03 -0.01 -0.01 -0.04 10 1 0.16 -0.09 0.17 0.04 -0.03 0.04 0.02 -0.02 0.01 11 7 0.11 0.01 -0.02 -0.08 -0.05 0.03 -0.07 0.10 -0.06 12 1 0.09 0.15 0.08 -0.19 0.09 -0.43 0.23 -0.68 0.48 13 1 0.30 -0.18 0.02 -0.36 0.03 0.10 0.02 -0.33 0.23 14 1 0.04 -0.06 0.21 0.00 -0.03 0.08 0.02 -0.03 0.03 15 1 -0.10 0.20 -0.17 0.00 0.10 -0.08 -0.01 -0.06 0.04 16 1 0.08 -0.09 0.12 -0.09 -0.43 -0.12 -0.01 -0.09 -0.04 17 1 -0.09 -0.04 -0.10 0.10 0.02 0.11 0.02 0.11 -0.05 18 17 -0.04 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 539.1223 563.8665 611.9794 Red. masses -- 1.9224 2.5012 1.1909 Frc consts -- 0.3292 0.4685 0.2628 IR Inten -- 106.9264 81.1165 40.2457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.03 0.16 -0.04 -0.06 -0.01 0.01 -0.02 2 6 -0.06 0.00 0.08 0.04 -0.04 -0.04 -0.01 0.00 0.01 3 6 -0.05 0.12 -0.10 -0.03 0.10 -0.06 -0.01 0.03 -0.03 4 6 0.01 -0.08 0.04 0.02 -0.09 0.04 0.00 0.01 -0.01 5 6 0.05 0.01 -0.01 -0.06 -0.01 0.04 0.00 -0.01 0.01 6 6 -0.05 -0.08 -0.07 0.08 0.20 0.09 0.03 -0.07 0.08 7 1 -0.03 0.08 0.03 0.09 -0.10 -0.07 -0.13 0.20 -0.28 8 1 0.06 -0.07 0.00 0.06 -0.12 0.07 0.01 0.00 -0.01 9 1 0.03 0.05 0.25 0.06 -0.32 -0.19 -0.17 0.44 -0.53 10 1 -0.02 -0.11 -0.01 0.03 0.22 0.04 -0.03 0.07 -0.09 11 7 -0.01 -0.06 0.04 -0.02 -0.04 0.03 0.00 -0.01 0.01 12 1 0.09 -0.24 0.33 0.05 -0.17 0.20 -0.02 0.04 -0.02 13 1 -0.03 0.56 -0.42 -0.06 0.43 -0.31 -0.01 0.10 -0.07 14 1 0.06 -0.01 0.12 -0.04 -0.18 -0.02 0.01 -0.03 0.02 15 1 0.23 0.15 -0.16 -0.44 -0.03 0.10 0.07 -0.40 0.36 16 1 0.03 -0.14 0.05 0.00 -0.06 0.02 0.00 0.00 -0.01 17 1 -0.06 0.13 -0.10 -0.04 0.15 -0.10 -0.02 0.06 -0.04 18 17 0.06 0.02 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 807.1469 836.6677 877.1182 Red. masses -- 3.7098 1.4449 1.5064 Frc consts -- 1.4240 0.5959 0.6828 IR Inten -- 145.9676 113.3629 61.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.12 0.06 -0.09 0.12 -0.03 0.06 -0.05 2 6 0.37 0.10 -0.12 -0.08 0.01 -0.03 -0.05 -0.03 0.06 3 6 0.01 -0.01 0.01 0.01 -0.01 0.03 0.04 -0.05 0.07 4 6 0.03 -0.10 0.00 0.02 -0.01 -0.06 0.02 -0.06 -0.12 5 6 -0.01 -0.05 -0.03 0.00 0.02 -0.02 0.02 0.00 0.02 6 6 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.26 0.08 -0.12 -0.27 0.44 -0.59 0.15 -0.10 0.25 8 1 -0.05 -0.18 0.25 -0.02 -0.11 0.18 -0.01 -0.35 0.48 9 1 -0.10 0.20 0.14 0.08 -0.19 0.17 0.00 0.03 -0.12 10 1 0.13 -0.03 -0.08 -0.09 0.19 -0.22 0.05 -0.09 0.12 11 7 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.02 0.02 12 1 -0.02 0.03 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.09 13 1 -0.08 0.22 -0.13 -0.06 0.02 0.02 -0.17 0.17 -0.03 14 1 0.31 0.18 -0.11 -0.03 0.03 -0.01 -0.14 0.11 -0.02 15 1 0.32 0.04 -0.13 -0.06 0.13 -0.11 -0.06 -0.02 0.04 16 1 -0.06 0.18 -0.07 0.02 0.30 -0.09 0.08 0.44 -0.13 17 1 -0.07 0.29 -0.19 -0.03 0.02 0.02 -0.11 0.32 -0.17 18 17 -0.11 -0.02 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 923.7829 972.0761 985.5571 Red. masses -- 1.2837 1.2750 1.4413 Frc consts -- 0.6454 0.7098 0.8248 IR Inten -- 25.7774 5.2892 32.7872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.03 0.05 -0.04 0.08 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.03 3 6 -0.01 0.10 -0.07 0.01 -0.01 0.00 0.02 -0.02 0.02 4 6 0.01 -0.08 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.12 0.07 6 6 0.00 0.01 0.00 0.03 -0.09 0.09 -0.03 0.07 -0.03 7 1 0.03 -0.02 0.05 0.06 -0.11 0.17 0.03 0.08 -0.10 8 1 -0.10 -0.16 0.27 0.02 -0.04 0.04 0.06 -0.05 0.03 9 1 -0.04 0.10 -0.03 0.02 0.01 -0.12 -0.29 0.59 -0.16 10 1 0.04 -0.01 0.01 -0.26 0.48 -0.60 0.14 -0.08 0.11 11 7 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.00 -0.09 -0.09 0.00 -0.01 0.00 0.01 -0.01 0.01 13 1 -0.09 -0.13 0.16 0.00 0.00 0.00 0.02 -0.01 0.00 14 1 0.00 0.02 0.00 -0.04 0.09 -0.05 -0.18 0.09 -0.10 15 1 0.05 0.02 -0.02 -0.21 0.35 -0.28 0.10 0.41 -0.41 16 1 0.18 0.18 0.03 0.01 -0.08 0.03 -0.01 -0.14 0.05 17 1 -0.02 -0.62 0.58 0.02 0.00 -0.01 0.06 0.03 -0.05 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1002.0408 1042.6266 1048.3043 Red. masses -- 1.5513 1.0804 1.1820 Frc consts -- 0.9177 0.6920 0.7653 IR Inten -- 34.2316 2.5775 109.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.06 0.01 -0.02 -0.01 0.00 0.02 0.01 2 6 -0.02 0.00 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.05 3 6 0.00 -0.01 0.01 0.01 -0.03 0.00 0.04 0.00 0.01 4 6 0.00 0.00 -0.01 0.02 -0.01 -0.04 -0.05 -0.03 0.06 5 6 -0.14 -0.02 -0.09 -0.01 -0.01 0.01 0.01 0.04 -0.03 6 6 0.03 -0.01 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.12 -0.03 0.05 0.00 -0.02 -0.02 -0.05 0.05 -0.08 8 1 0.01 -0.02 0.02 -0.53 0.32 -0.13 0.02 -0.12 0.16 9 1 -0.18 0.15 0.63 -0.02 0.03 0.00 0.07 -0.14 0.04 10 1 0.11 0.20 -0.22 -0.03 0.00 0.00 0.03 -0.04 0.05 11 7 0.00 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 12 1 0.00 -0.01 -0.02 0.01 -0.11 -0.10 0.05 -0.11 -0.11 13 1 -0.02 0.01 0.00 -0.21 0.11 0.07 -0.10 0.04 0.03 14 1 -0.15 -0.08 -0.01 0.04 -0.08 0.03 -0.36 0.60 -0.33 15 1 0.54 -0.21 0.05 -0.01 0.04 -0.03 0.01 -0.16 0.16 16 1 -0.01 0.03 -0.02 0.58 -0.10 0.27 0.13 -0.40 0.20 17 1 -0.02 0.05 -0.03 -0.23 0.17 0.00 0.00 0.02 0.01 18 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1111.3768 1147.9520 1173.5647 Red. masses -- 1.4103 1.2313 1.1100 Frc consts -- 1.0263 0.9560 0.9007 IR Inten -- 13.3752 142.5426 10.6600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 -0.03 -0.05 0.05 -0.03 -0.05 2 6 -0.02 0.01 -0.02 0.04 -0.02 0.07 -0.04 -0.01 -0.01 3 6 0.02 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.01 4 6 -0.11 0.02 0.03 0.03 -0.05 0.06 -0.01 0.01 -0.02 5 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.00 7 1 0.01 -0.01 0.03 0.10 0.07 -0.03 0.24 0.17 0.03 8 1 -0.02 -0.04 0.05 -0.17 0.29 -0.38 0.05 -0.07 0.08 9 1 0.00 0.01 -0.02 -0.03 0.03 0.00 -0.05 0.04 0.07 10 1 0.02 0.01 -0.01 -0.21 -0.03 0.05 -0.18 -0.02 0.05 11 7 0.13 0.01 -0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 12 1 0.18 -0.46 -0.42 0.03 -0.10 -0.07 -0.01 0.04 0.03 13 1 -0.40 0.13 0.13 -0.09 0.03 0.03 0.04 -0.01 -0.01 14 1 0.25 -0.25 0.15 -0.19 0.45 -0.14 0.75 0.48 0.16 15 1 0.00 0.02 -0.02 -0.06 0.02 -0.01 -0.03 -0.02 0.02 16 1 -0.36 -0.06 -0.09 -0.27 0.50 -0.18 0.09 -0.08 0.05 17 1 -0.22 0.09 0.08 -0.09 0.02 0.03 0.07 -0.01 -0.03 18 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 28 29 30 A A A Frequencies -- 1198.6726 1253.1129 1270.3487 Red. masses -- 1.4425 1.2032 1.1626 Frc consts -- 1.2212 1.1132 1.1055 IR Inten -- 38.6704 2.5558 3.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.02 0.00 0.01 0.00 -0.02 0.01 0.02 2 6 -0.07 -0.10 -0.02 0.00 0.00 0.00 0.01 -0.06 -0.05 3 6 0.00 0.00 0.01 0.01 0.06 0.05 0.00 0.00 0.00 4 6 0.00 -0.02 0.02 -0.08 -0.06 -0.03 0.00 -0.01 0.01 5 6 0.04 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.05 0.04 6 6 0.05 0.09 0.05 -0.01 0.00 0.00 -0.03 -0.03 -0.02 7 1 -0.37 -0.35 -0.06 0.01 0.01 0.01 0.41 0.48 0.15 8 1 -0.03 0.12 -0.21 -0.44 0.09 0.03 0.01 0.05 -0.11 9 1 0.05 -0.02 -0.09 0.01 -0.01 0.00 -0.04 0.07 0.10 10 1 0.56 0.11 -0.14 0.02 0.00 0.00 0.61 0.00 -0.23 11 7 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.03 -0.04 -0.04 0.00 0.01 0.01 13 1 0.01 -0.01 0.00 0.04 0.03 -0.01 0.00 0.00 0.00 14 1 0.30 0.31 0.02 -0.01 -0.08 0.01 -0.02 -0.08 -0.06 15 1 0.22 0.03 -0.09 0.00 -0.02 0.02 -0.27 0.01 0.11 16 1 0.02 0.20 -0.01 -0.08 0.01 -0.03 0.03 0.07 0.02 17 1 0.00 0.01 -0.01 0.80 -0.14 -0.31 -0.03 0.01 0.01 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1311.1997 1319.5588 1361.4198 Red. masses -- 1.1499 1.2215 2.1206 Frc consts -- 1.1648 1.2531 2.3158 IR Inten -- 52.4784 11.1936 50.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.07 0.00 0.03 -0.01 0.07 0.05 2 6 0.01 0.00 -0.02 0.00 -0.06 -0.04 -0.02 -0.04 -0.05 3 6 -0.03 -0.03 -0.01 0.01 0.01 0.01 0.08 0.12 0.14 4 6 -0.08 -0.02 0.01 0.01 0.00 0.00 -0.11 -0.06 0.00 5 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.05 -0.03 -0.06 6 6 0.00 0.01 0.01 0.02 0.06 0.04 0.03 0.02 0.00 7 1 0.05 0.07 0.03 0.32 0.42 0.15 -0.03 0.02 0.05 8 1 0.55 -0.11 -0.37 -0.14 0.06 0.02 -0.07 0.04 -0.17 9 1 0.02 -0.05 -0.05 0.12 -0.28 -0.34 -0.07 0.24 0.27 10 1 -0.16 0.00 0.06 -0.23 0.05 0.12 -0.29 0.00 0.13 11 7 0.01 0.03 0.03 0.00 -0.01 -0.01 0.02 -0.09 -0.12 12 1 0.02 -0.09 -0.10 -0.01 0.03 0.03 0.00 0.12 0.11 13 1 -0.13 0.07 0.06 0.06 -0.03 -0.03 0.38 -0.19 -0.20 14 1 -0.02 -0.09 -0.01 -0.04 -0.06 -0.05 0.01 -0.13 -0.01 15 1 0.09 0.00 -0.02 0.56 0.06 -0.17 -0.28 -0.09 0.07 16 1 0.44 0.34 0.21 -0.07 -0.05 -0.03 0.19 0.20 0.12 17 1 0.22 -0.07 -0.14 -0.07 0.03 0.05 -0.29 0.21 0.25 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1372.6726 1464.4407 1566.7768 Red. masses -- 2.0214 4.7340 6.0353 Frc consts -- 2.2440 5.9817 8.7290 IR Inten -- 0.5805 524.8248 407.3915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.05 0.19 0.26 0.09 -0.19 -0.30 -0.12 2 6 -0.01 -0.09 -0.04 -0.10 -0.11 -0.12 0.06 0.22 0.10 3 6 -0.03 -0.06 -0.08 0.28 -0.10 -0.18 0.38 -0.03 -0.13 4 6 0.07 0.03 0.01 -0.04 -0.07 0.07 -0.25 -0.04 0.02 5 6 0.07 -0.07 -0.08 0.02 0.03 -0.02 0.04 -0.03 -0.04 6 6 0.12 0.09 0.01 -0.14 -0.07 0.01 0.05 0.09 0.05 7 1 0.07 0.20 0.09 -0.12 -0.14 0.01 0.15 0.12 -0.02 8 1 -0.06 0.05 0.05 -0.19 0.14 -0.18 0.04 -0.08 -0.07 9 1 -0.13 0.41 0.44 0.05 -0.14 -0.08 0.01 0.06 0.08 10 1 -0.35 0.04 0.18 -0.20 -0.06 0.09 0.22 0.07 -0.05 11 7 -0.01 0.05 0.06 -0.11 0.06 0.11 -0.08 0.02 0.05 12 1 -0.01 -0.05 -0.03 -0.11 0.30 0.23 -0.09 0.41 0.39 13 1 -0.20 0.10 0.10 -0.16 0.10 0.08 -0.19 0.04 0.08 14 1 -0.02 -0.01 -0.06 0.20 -0.20 0.03 -0.10 0.03 0.09 15 1 -0.39 -0.10 0.04 0.07 -0.09 0.10 -0.01 -0.03 -0.01 16 1 -0.15 -0.11 -0.08 -0.34 0.11 -0.16 -0.09 0.08 0.02 17 1 0.12 -0.10 -0.12 -0.08 -0.01 0.04 -0.07 0.05 0.12 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1622.4474 1674.7998 2679.7722 Red. masses -- 1.1907 8.4699 1.0718 Frc consts -- 1.8467 13.9976 4.5350 IR Inten -- 190.4931 193.9043 9.1870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.09 0.06 0.07 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 -0.09 -0.04 0.02 -0.02 -0.06 3 6 0.04 -0.02 -0.02 0.11 0.00 -0.04 -0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 -0.08 0.00 0.00 0.00 0.02 0.02 5 6 0.01 0.00 -0.01 -0.38 0.15 0.28 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.52 -0.13 -0.31 0.00 0.00 0.00 7 1 0.01 0.01 0.00 -0.24 -0.20 -0.06 0.06 -0.03 -0.05 8 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.11 -0.20 -0.11 9 1 0.00 0.00 0.01 -0.20 -0.10 -0.04 0.00 0.00 0.00 10 1 0.01 0.01 0.00 -0.23 -0.12 -0.08 0.00 0.00 0.00 11 7 -0.07 0.04 0.07 -0.03 0.01 0.03 0.00 0.00 0.00 12 1 -0.02 -0.38 -0.56 -0.03 0.03 -0.01 0.00 0.00 0.00 13 1 0.66 0.00 -0.29 0.08 0.01 -0.04 -0.01 -0.01 -0.02 14 1 0.00 0.00 0.01 -0.01 0.03 -0.05 -0.31 0.21 0.82 15 1 0.00 -0.01 0.00 0.11 0.25 0.08 0.00 0.00 0.00 16 1 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.12 -0.03 -0.23 17 1 -0.04 0.02 0.03 -0.01 0.02 0.04 0.09 0.12 0.13 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2688.8639 2704.9901 2730.5042 Red. masses -- 1.0771 1.0814 1.0713 Frc consts -- 4.5883 4.6622 4.7058 IR Inten -- 61.3106 157.0306 4.3329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.02 0.03 -0.03 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 7 1 0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.05 -0.04 -0.05 8 1 0.20 0.39 0.20 0.16 0.31 0.15 0.00 0.01 0.01 9 1 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.34 -0.12 0.01 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.13 0.64 0.47 11 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 13 1 0.02 0.03 0.04 -0.05 -0.07 -0.09 0.00 0.00 0.00 14 1 -0.14 0.09 0.37 -0.02 0.02 0.07 0.00 0.00 -0.01 15 1 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.03 -0.30 -0.33 16 1 -0.22 0.05 0.42 -0.23 0.05 0.44 0.01 0.00 -0.01 17 1 -0.27 -0.36 -0.40 0.34 0.45 0.50 0.00 0.00 0.00 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 2754.8142 2755.5058 2776.4688 Red. masses -- 1.0864 1.0558 1.0722 Frc consts -- 4.8575 4.7231 4.8700 IR Inten -- 111.1505 72.1085 287.2476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 0.03 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.01 -0.04 -0.03 0.02 0.00 0.00 0.01 5 6 -0.04 -0.04 -0.03 0.02 0.02 0.01 0.01 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 7 1 0.07 -0.05 -0.07 -0.11 0.07 0.10 0.64 -0.41 -0.59 8 1 0.11 0.23 0.13 0.26 0.54 0.31 0.02 0.05 0.03 9 1 0.51 0.19 -0.01 -0.19 -0.07 0.00 -0.07 -0.03 0.00 10 1 0.08 0.41 0.30 -0.03 -0.17 -0.13 -0.03 -0.12 -0.09 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.01 0.00 0.10 0.03 -0.01 13 1 -0.01 -0.01 -0.02 -0.02 -0.03 -0.04 -0.03 -0.04 -0.05 14 1 0.01 0.00 -0.02 -0.01 0.01 0.02 0.03 -0.02 -0.08 15 1 0.03 0.34 0.37 -0.01 -0.14 -0.16 0.00 -0.03 -0.03 16 1 0.12 -0.04 -0.24 0.27 -0.09 -0.54 0.04 -0.01 -0.08 17 1 0.01 0.01 0.01 0.03 0.04 0.04 -0.02 -0.03 -0.03 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2798.7675 2810.1876 2817.1320 Red. masses -- 1.0482 1.0458 1.0907 Frc consts -- 4.8374 4.8657 5.0999 IR Inten -- 113.6416 272.9322 183.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 0.03 -0.02 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.03 -0.04 -0.06 0.04 0.06 0.00 0.00 0.00 8 1 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.03 0.02 9 1 0.56 0.24 0.02 0.33 0.14 0.01 0.02 0.01 0.00 10 1 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 7 0.02 0.00 -0.01 -0.03 0.01 0.03 -0.06 -0.04 -0.04 12 1 -0.40 -0.11 0.06 0.68 0.19 -0.10 0.52 0.14 -0.10 13 1 0.10 0.15 0.18 -0.19 -0.28 -0.35 0.29 0.46 0.62 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.08 -0.41 -0.44 -0.04 -0.22 -0.24 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 17 1 0.02 0.03 0.04 -0.01 -0.01 -0.01 0.05 0.07 0.08 18 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 17 and mass 34.96885 Molecular mass: 131.05018 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 795.061941522.470852111.83459 X 0.99987 -0.00558 -0.01500 Y 0.00584 0.99983 0.01761 Z 0.01490 -0.01769 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10894 0.05689 0.04101 Rotational constants (GHZ): 2.26994 1.18540 0.85458 1 imaginary frequencies ignored. Zero-point vibrational energy 357067.7 (Joules/Mol) 85.34123 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.62 164.59 225.75 244.68 366.29 (Kelvin) 380.40 491.19 508.32 607.05 674.08 714.08 775.68 811.28 880.50 1161.30 1203.78 1261.98 1329.12 1398.60 1418.00 1441.71 1500.11 1508.27 1599.02 1651.64 1688.50 1724.62 1802.95 1827.75 1886.52 1898.55 1958.78 1974.97 2107.00 2254.24 2334.34 2409.66 3855.59 3868.67 3891.87 3928.58 3963.56 3964.55 3994.71 4026.80 4043.23 4053.22 Zero-point correction= 0.136000 (Hartree/Particle) Thermal correction to Energy= 0.145116 Thermal correction to Enthalpy= 0.146060 Thermal correction to Gibbs Free Energy= 0.101890 Sum of electronic and zero-point Energies= 0.224097 Sum of electronic and thermal Energies= 0.233213 Sum of electronic and thermal Enthalpies= 0.234157 Sum of electronic and thermal Free Energies= 0.189987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.061 33.673 92.964 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.524 Rotational 0.889 2.981 29.326 Vibrational 89.284 27.711 23.113 Vibration 1 0.600 1.963 3.899 Vibration 2 0.607 1.938 3.193 Vibration 3 0.621 1.895 2.587 Vibration 4 0.625 1.879 2.435 Vibration 5 0.665 1.755 1.699 Vibration 6 0.671 1.738 1.633 Vibration 7 0.721 1.593 1.206 Vibration 8 0.729 1.568 1.151 Vibration 9 0.784 1.423 0.885 Vibration 10 0.826 1.320 0.742 Vibration 11 0.852 1.258 0.667 Vibration 12 0.894 1.164 0.567 Vibration 13 0.920 1.109 0.516 Vibration 14 0.971 1.006 0.430 Q Log10(Q) Ln(Q) Total Bot 0.136175D-46 -46.865902 -107.912728 Total V=0 0.489303D+16 15.689578 36.126588 Vib (Bot) 0.403492D-60 -60.394165 -139.062704 Vib (Bot) 1 0.258535D+01 0.412520 0.949862 Vib (Bot) 2 0.178872D+01 0.252543 0.581502 Vib (Bot) 3 0.128970D+01 0.110489 0.254410 Vib (Bot) 4 0.118502D+01 0.073726 0.169761 Vib (Bot) 5 0.764957D+00 -0.116363 -0.267935 Vib (Bot) 6 0.733050D+00 -0.134867 -0.310542 Vib (Bot) 7 0.543424D+00 -0.264861 -0.609865 Vib (Bot) 8 0.521097D+00 -0.283082 -0.651819 Vib (Bot) 9 0.415554D+00 -0.381372 -0.878142 Vib (Bot) 10 0.360472D+00 -0.443128 -1.020341 Vib (Bot) 11 0.332235D+00 -0.478554 -1.101912 Vib (Bot) 12 0.294120D+00 -0.531476 -1.223769 Vib (Bot) 13 0.274598D+00 -0.561302 -1.292447 Vib (Bot) 14 0.240984D+00 -0.618012 -1.423025 Vib (V=0) 0.144982D+03 2.161315 4.976612 Vib (V=0) 1 0.313326D+01 0.495996 1.142074 Vib (V=0) 2 0.235729D+01 0.372413 0.857513 Vib (V=0) 3 0.188323D+01 0.274904 0.632989 Vib (V=0) 4 0.178619D+01 0.251927 0.580083 Vib (V=0) 5 0.141387D+01 0.150410 0.346331 Vib (V=0) 6 0.138733D+01 0.142181 0.327384 Vib (V=0) 7 0.123845D+01 0.092879 0.213861 Vib (V=0) 8 0.122218D+01 0.087135 0.200635 Vib (V=0) 9 0.115014D+01 0.060752 0.139886 Vib (V=0) 10 0.111639D+01 0.047817 0.110103 Vib (V=0) 11 0.110032D+01 0.041518 0.095598 Vib (V=0) 12 0.108009D+01 0.033461 0.077046 Vib (V=0) 13 0.107044D+01 0.029563 0.068072 Vib (V=0) 14 0.105504D+01 0.023270 0.053582 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589674D+08 7.770612 17.892494 Rotational 0.572336D+06 5.757651 13.257482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008980 -0.000011149 -0.000001161 2 6 -0.000009064 0.000005505 -0.000011792 3 6 -0.000008816 -0.000010708 -0.000016500 4 6 0.000020819 0.000002843 0.000004976 5 6 -0.000000798 0.000003898 -0.000012097 6 6 0.000009467 -0.000004381 0.000015442 7 1 -0.000000296 0.000001587 -0.000000638 8 1 -0.000002826 0.000014059 -0.000005004 9 1 -0.000001915 0.000001521 -0.000004151 10 1 0.000001776 -0.000001175 0.000001873 11 7 -0.000016356 0.000017981 0.000028971 12 1 -0.000003988 0.000000491 -0.000009235 13 1 0.000004180 -0.000001678 0.000002087 14 1 0.000002976 -0.000005887 0.000005519 15 1 0.000005099 -0.000006243 0.000011668 16 1 0.000004779 -0.000002075 -0.000001293 17 1 -0.000006427 -0.000005521 -0.000010837 18 17 0.000010370 0.000000931 0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028971 RMS 0.000008950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031600 RMS 0.000005060 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03292 0.00174 0.00226 0.00469 0.00675 Eigenvalues --- 0.00767 0.00893 0.00966 0.01359 0.01470 Eigenvalues --- 0.01776 0.01833 0.02032 0.02490 0.02948 Eigenvalues --- 0.03191 0.03403 0.04160 0.04905 0.05070 Eigenvalues --- 0.05640 0.06136 0.06600 0.07697 0.08528 Eigenvalues --- 0.09944 0.10867 0.11299 0.11532 0.11860 Eigenvalues --- 0.13312 0.14071 0.21219 0.23637 0.23764 Eigenvalues --- 0.24947 0.26393 0.26649 0.26806 0.27661 Eigenvalues --- 0.28201 0.28517 0.28673 0.40345 0.49186 Eigenvalues --- 0.53618 0.61413 0.66142 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D2 A37 1 -0.63132 -0.28234 -0.20912 -0.19382 -0.19198 R12 D17 D28 R7 A5 1 -0.17339 0.16633 0.15593 0.13874 -0.13807 Angle between quadratic step and forces= 71.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020930 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00001 0.00000 0.00003 0.00003 2.63952 R2 2.67707 0.00001 0.00000 -0.00001 -0.00001 2.67706 R3 2.04860 0.00000 0.00000 -0.00001 -0.00001 2.04859 R4 3.42286 0.00000 0.00000 -0.00024 -0.00024 3.42262 R5 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 R6 3.38671 -0.00001 0.00000 -0.00002 -0.00002 3.38670 R7 2.66224 -0.00003 0.00000 0.00000 0.00000 2.66224 R8 5.14428 0.00000 0.00000 -0.00029 -0.00029 5.14399 R9 2.59390 -0.00003 0.00000 -0.00007 -0.00007 2.59383 R10 2.07982 -0.00001 0.00000 -0.00003 -0.00003 2.07980 R11 2.06631 -0.00001 0.00000 -0.00002 -0.00002 2.06629 R12 4.27150 0.00000 0.00000 -0.00019 -0.00019 4.27131 R13 2.07404 0.00000 0.00000 0.00001 0.00001 2.07405 R14 2.56598 0.00000 0.00000 0.00002 0.00002 2.56600 R15 2.02964 0.00000 0.00000 -0.00001 -0.00001 2.02963 R16 2.02504 0.00000 0.00000 -0.00002 -0.00002 2.02502 R17 4.84352 -0.00001 0.00000 -0.00070 -0.00070 4.84282 R18 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R19 4.64304 -0.00001 0.00000 -0.00039 -0.00039 4.64265 R20 1.90441 0.00000 0.00000 0.00001 0.00001 1.90442 R21 1.90450 0.00000 0.00000 0.00001 0.00001 1.90451 A1 2.10962 0.00000 0.00000 -0.00002 -0.00002 2.10961 A2 2.09630 0.00000 0.00000 0.00001 0.00001 2.09631 A3 2.06895 0.00000 0.00000 0.00001 0.00001 2.06896 A4 1.90196 0.00000 0.00000 -0.00003 -0.00003 1.90193 A5 2.11902 0.00000 0.00000 0.00001 0.00001 2.11904 A6 1.99776 0.00000 0.00000 -0.00001 -0.00001 1.99775 A7 1.76176 0.00000 0.00000 0.00002 0.00002 1.76178 A8 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A9 1.85571 0.00000 0.00000 0.00008 0.00008 1.85579 A10 2.12970 0.00000 0.00000 0.00004 0.00004 2.12975 A11 2.10737 0.00000 0.00000 -0.00004 -0.00004 2.10733 A12 1.67132 0.00000 0.00000 0.00009 0.00009 1.67140 A13 2.04421 0.00000 0.00000 0.00000 0.00000 2.04422 A14 1.89438 0.00000 0.00000 -0.00003 -0.00003 1.89435 A15 1.77404 0.00000 0.00000 -0.00004 -0.00004 1.77400 A16 1.73190 0.00000 0.00000 0.00012 0.00012 1.73202 A17 2.06868 0.00000 0.00000 0.00002 0.00002 2.06871 A18 1.65789 0.00000 0.00000 0.00002 0.00002 1.65791 A19 2.02792 0.00000 0.00000 -0.00005 -0.00005 2.02787 A20 1.91620 0.00000 0.00000 0.00000 0.00000 1.91619 A21 2.22907 0.00000 0.00000 0.00013 0.00013 2.22920 A22 1.55706 -0.00001 0.00000 -0.00013 -0.00013 1.55694 A23 2.06703 0.00000 0.00000 0.00023 0.00023 2.06726 A24 1.24215 0.00000 0.00000 -0.00016 -0.00016 1.24199 A25 2.13233 0.00000 0.00000 0.00000 0.00000 2.13233 A26 2.16325 0.00000 0.00000 0.00003 0.00003 2.16328 A27 1.45006 -0.00001 0.00000 -0.00025 -0.00025 1.44981 A28 1.97560 0.00000 0.00000 -0.00002 -0.00002 1.97558 A29 1.79102 0.00000 0.00000 0.00029 0.00029 1.79131 A30 1.63203 0.00000 0.00000 -0.00011 -0.00011 1.63192 A31 2.17646 0.00000 0.00000 0.00000 0.00000 2.17646 A32 2.02319 0.00000 0.00000 0.00002 0.00002 2.02321 A33 2.08137 0.00000 0.00000 -0.00001 -0.00001 2.08136 A34 2.09860 0.00000 0.00000 0.00003 0.00003 2.09863 A35 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 A36 2.01112 -0.00001 0.00000 -0.00009 -0.00009 2.01104 A37 1.19759 0.00000 0.00000 0.00003 0.00003 1.19762 D1 1.28334 0.00000 0.00000 -0.00002 -0.00002 1.28332 D2 -0.70155 0.00000 0.00000 -0.00002 -0.00002 -0.70157 D3 -3.04257 0.00000 0.00000 -0.00001 -0.00001 -3.04259 D4 -1.71804 0.00000 0.00000 -0.00008 -0.00008 -1.71811 D5 2.58026 0.00000 0.00000 -0.00008 -0.00008 2.58018 D6 0.23924 0.00000 0.00000 -0.00008 -0.00008 0.23916 D7 0.09268 0.00000 0.00000 0.00011 0.00011 0.09279 D8 -2.97736 0.00000 0.00000 -0.00001 -0.00001 -2.97738 D9 3.09621 0.00000 0.00000 0.00017 0.00017 3.09638 D10 0.02616 0.00000 0.00000 0.00004 0.00004 0.02621 D11 -1.09295 0.00000 0.00000 0.00014 0.00014 -1.09281 D12 2.99651 0.00000 0.00000 0.00015 0.00015 2.99666 D13 1.03190 0.00000 0.00000 0.00013 0.00013 1.03203 D14 3.08138 0.00000 0.00000 0.00015 0.00015 3.08153 D15 0.88765 0.00000 0.00000 0.00016 0.00016 0.88781 D16 -1.07696 0.00000 0.00000 0.00014 0.00014 -1.07682 D17 2.49330 0.00000 0.00000 -0.00002 -0.00002 2.49327 D18 -1.41094 0.00000 0.00000 -0.00003 -0.00003 -1.41098 D19 0.15115 0.00000 0.00000 -0.00016 -0.00016 0.15099 D20 2.16048 0.00000 0.00000 -0.00022 -0.00022 2.16026 D21 0.60420 0.00000 0.00000 -0.00011 -0.00011 0.60409 D22 -1.78096 0.00000 0.00000 -0.00026 -0.00026 -1.78122 D23 -1.73117 0.00000 0.00000 -0.00036 -0.00036 -1.73152 D24 0.27817 0.00000 0.00000 -0.00042 -0.00042 0.27775 D25 -1.27812 0.00000 0.00000 -0.00030 -0.00030 -1.27842 D26 2.61991 0.00000 0.00000 -0.00045 -0.00045 2.61945 D27 1.47847 0.00000 0.00000 -0.00037 -0.00037 1.47810 D28 -2.79539 0.00000 0.00000 -0.00043 -0.00043 -2.79582 D29 1.93151 0.00000 0.00000 -0.00032 -0.00032 1.93119 D30 -0.45365 0.00000 0.00000 -0.00047 -0.00047 -0.45412 D31 0.74892 0.00000 0.00000 0.00023 0.00023 0.74915 D32 2.96090 0.00000 0.00000 0.00023 0.00023 2.96113 D33 -1.45878 0.00000 0.00000 0.00009 0.00009 -1.45868 D34 2.94445 0.00000 0.00000 0.00034 0.00034 2.94479 D35 -1.12676 0.00000 0.00000 0.00034 0.00034 -1.12642 D36 0.73675 0.00000 0.00000 0.00020 0.00020 0.73695 D37 2.91410 0.00000 0.00000 -0.00046 -0.00046 2.91364 D38 0.18418 0.00000 0.00000 -0.00031 -0.00031 0.18387 D39 0.93584 -0.00001 0.00000 -0.00064 -0.00064 0.93520 D40 -1.79408 0.00000 0.00000 -0.00049 -0.00049 -1.79457 D41 -0.29320 0.00000 0.00000 -0.00045 -0.00045 -0.29364 D42 -3.02312 0.00000 0.00000 -0.00030 -0.00030 -3.02341 D43 2.11720 0.00000 0.00000 0.00012 0.00012 2.11732 D44 -0.88381 0.00000 0.00000 -0.00013 -0.00013 -0.88395 D45 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 D46 -3.04166 0.00000 0.00000 -0.00033 -0.00033 -3.04198 D47 0.02617 0.00000 0.00000 -0.00019 -0.00019 0.02598 D48 0.27727 -0.00001 0.00000 -0.00044 -0.00044 0.27683 D49 -2.93809 -0.00001 0.00000 -0.00030 -0.00030 -2.93839 D50 -1.28617 0.00000 0.00000 -0.00013 -0.00013 -1.28630 D51 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.891101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4166 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8113 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0999 -DE/DX = 0.0 ! ! R6 R(2,18) 1.7922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R8 R(3,5) 2.7222 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3726 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,14) 2.2604 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3579 -DE/DX = 0.0 ! ! R15 R(5,9) 1.074 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0716 -DE/DX = 0.0 ! ! R17 R(5,17) 2.5631 -DE/DX = 0.0 ! ! R18 R(6,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,14) 2.457 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0078 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0078 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8726 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.109 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.542 -DE/DX = 0.0 ! ! A4 A(1,2,4) 108.974 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.4112 -DE/DX = 0.0 ! ! A6 A(1,2,18) 114.4632 -DE/DX = 0.0 ! ! A7 A(4,2,18) 100.9415 -DE/DX = 0.0 ! ! A8 A(14,2,18) 108.9708 -DE/DX = 0.0 ! ! A9 A(4,3,5) 106.3241 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.0231 -DE/DX = 0.0 ! ! A11 A(4,3,17) 120.7435 -DE/DX = 0.0 ! ! A12 A(5,3,11) 95.7594 -DE/DX = 0.0 ! ! A13 A(11,3,17) 117.1248 -DE/DX = 0.0 ! ! A14 A(2,4,3) 108.5398 -DE/DX = 0.0 ! ! A15 A(2,4,8) 101.6453 -DE/DX = 0.0 ! ! A16 A(2,4,16) 99.2308 -DE/DX = 0.0 ! ! A17 A(3,4,8) 118.5269 -DE/DX = 0.0 ! ! A18 A(3,4,14) 94.9902 -DE/DX = 0.0 ! ! A19 A(3,4,16) 116.1912 -DE/DX = 0.0 ! ! A20 A(8,4,16) 109.7899 -DE/DX = 0.0 ! ! A21 A(14,4,16) 127.7161 -DE/DX = 0.0 ! ! A22 A(3,5,6) 89.2132 -DE/DX = 0.0 ! ! A23 A(3,5,9) 118.4319 -DE/DX = 0.0 ! ! A24 A(3,5,15) 71.1701 -DE/DX = 0.0 ! ! A25 A(6,5,9) 122.1736 -DE/DX = 0.0 ! ! A26 A(6,5,15) 123.9449 -DE/DX = 0.0 ! ! A27 A(6,5,17) 83.0825 -DE/DX = 0.0 ! ! A28 A(9,5,15) 113.1933 -DE/DX = 0.0 ! ! A29 A(9,5,17) 102.6178 -DE/DX = 0.0 ! ! A30 A(15,5,17) 93.5082 -DE/DX = 0.0 ! ! A31 A(1,6,5) 124.7018 -DE/DX = 0.0 ! ! A32 A(1,6,10) 115.9201 -DE/DX = 0.0 ! ! A33 A(5,6,10) 119.2538 -DE/DX = 0.0 ! ! A34 A(3,11,12) 120.2411 -DE/DX = 0.0 ! ! A35 A(3,11,13) 120.5228 -DE/DX = 0.0 ! ! A36 A(12,11,13) 115.2289 -DE/DX = 0.0 ! ! A37 A(2,14,8) 68.6171 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 73.5299 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -40.1957 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -174.3266 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -98.4362 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) 147.8382 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) 13.7073 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 5.3102 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -170.5902 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.3996 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 1.4991 -DE/DX = 0.0 ! ! D11 D(1,2,4,3) -62.6213 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 171.6876 -DE/DX = 0.0 ! ! D13 D(1,2,4,16) 59.1235 -DE/DX = 0.0 ! ! D14 D(18,2,4,3) 176.5498 -DE/DX = 0.0 ! ! D15 D(18,2,4,8) 50.8587 -DE/DX = 0.0 ! ! D16 D(18,2,4,16) -61.7054 -DE/DX = 0.0 ! ! D17 D(1,2,14,8) 142.8554 -DE/DX = 0.0 ! ! D18 D(18,2,14,8) -80.8412 -DE/DX = 0.0 ! ! D19 D(5,3,4,2) 8.6604 -DE/DX = 0.0 ! ! D20 D(5,3,4,8) 123.7866 -DE/DX = 0.0 ! ! D21 D(5,3,4,14) 34.6179 -DE/DX = 0.0 ! ! D22 D(5,3,4,16) -102.0416 -DE/DX = 0.0 ! ! D23 D(11,3,4,2) -99.1885 -DE/DX = 0.0 ! ! D24 D(11,3,4,8) 15.9377 -DE/DX = 0.0 ! ! D25 D(11,3,4,14) -73.2309 -DE/DX = 0.0 ! ! D26 D(11,3,4,16) 150.1095 -DE/DX = 0.0 ! ! D27 D(17,3,4,2) 84.7099 -DE/DX = 0.0 ! ! D28 D(17,3,4,8) -160.1639 -DE/DX = 0.0 ! ! D29 D(17,3,4,14) 110.6675 -DE/DX = 0.0 ! ! D30 D(17,3,4,16) -25.9921 -DE/DX = 0.0 ! ! D31 D(4,3,5,6) 42.9101 -DE/DX = 0.0 ! ! D32 D(4,3,5,9) 169.6472 -DE/DX = 0.0 ! ! D33 D(4,3,5,15) -83.5817 -DE/DX = 0.0 ! ! D34 D(11,3,5,6) 168.7045 -DE/DX = 0.0 ! ! D35 D(11,3,5,9) -64.5584 -DE/DX = 0.0 ! ! D36 D(11,3,5,15) 42.2126 -DE/DX = 0.0 ! ! D37 D(4,3,11,12) 166.9654 -DE/DX = 0.0 ! ! D38 D(4,3,11,13) 10.5525 -DE/DX = 0.0 ! ! D39 D(5,3,11,12) 53.6196 -DE/DX = 0.0 ! ! D40 D(5,3,11,13) -102.7933 -DE/DX = 0.0 ! ! D41 D(17,3,11,12) -16.799 -DE/DX = 0.0 ! ! D42 D(17,3,11,13) -173.2119 -DE/DX = 0.0 ! ! D43 D(8,4,14,2) 121.3068 -DE/DX = 0.0 ! ! D44 D(3,5,6,1) -50.6387 -DE/DX = 0.0 ! ! D45 D(3,5,6,10) 125.1349 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) -174.2741 -DE/DX = 0.0 ! ! D47 D(9,5,6,10) 1.4996 -DE/DX = 0.0 ! ! D48 D(15,5,6,1) 15.8864 -DE/DX = 0.0 ! ! D49 D(15,5,6,10) -168.3399 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) -73.6919 -DE/DX = 0.0 ! ! 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283,-0.00001406,0.00000500,0.00000191,-0.00000152,0.00000415,-0.000001 78,0.00000117,-0.00000187,0.00001636,-0.00001798,-0.00002897,0.0000039 9,-0.00000049,0.00000924,-0.00000418,0.00000168,-0.00000209,-0.0000029 8,0.00000589,-0.00000552,-0.00000510,0.00000624,-0.00001167,-0.0000047 8,0.00000207,0.00000129,0.00000643,0.00000552,0.00001084,-0.00001037,- 0.00000093,-0.00000217|||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:20:56 2017.